KMap

Jean-Luc Bredas

Professor, Chemistry and Biochemistry-Sci,

Member of the Graduate Faculty,

Professor, Applied Mathematics - GIDP,

Professor, Chemistry and Biochemistry-Sci,

Professor, Chemistry and Biochemistry - Med,

Chemistry & Biochemistry - Sci
jlbredas@arizona.edu

520/626-7103

Grant: $5.7M

❝

He received his PhD from the University of Namur, Belgium, in 1979. In 1988, he was appointed Professor at the University of Mons, Belgium, where he established the Laboratory for Chemistry of Novel Materials. While keeping an "Extraordinary Professorship" appointment in Mons, he moved to the US in 1999 and became Full Professor of Chemistry at the University of Arizona. In 2003, he moved to the Georgia Institute of Technology as Full Professor of Chemistry and Biochemistry. In July 2014, he took a 2-½-year leave of absence to King Abdullah University of Science and Technology (KAUST) where he served as Distinguished Professor of Materials Science and Engineering and Director of the KAUST Solar and Photovoltaics Research and Engineering Center. At Georgia Tech, where he resumed his activities in January 2017, he is Regents' Professor of Chemistry and Biochemistry and holds the Vasser-Woolley and Georgia Research Alliance Chair in Molecular Design. He is a Georgia Research Alliance Eminent Scholar since 2005.

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$Jean-Luc Bredas experts in condensed matter physics, materials science, organic electronics, polymer chemistry, organic photovoltaics, chemistry, inorganic chemistry, organic chemistry, computational chemistry, nonlinear optics, photonics, physics, spectroscopy, photovoltaics, nanophotonics, plasmonics, polymer physics, perovskite solar cells, physical chemistry, molecular simulation, crystallography, electrochemistry, nanocomposites, computational materials science, theoretical chemistry, molecular dynamics, polymers, photochemistry, electrocatalysis, biomaterials, nanotechnology, atomic force microscopy, quantum optics, bioinformatics, optoelectronics, self-assembly, organic semiconductors, crystal engineering, nanoelectronics, bioinorganic chemistry, supramolecular chemistry, computational biology, tissue engineering, organometallic chemistry, materials informatics, molecular electronics, condensed matter theory, molecular dynamics simulation, nanomaterials, quantum information, 2d materials, catalysis, astrophysics, surface science, biophotonics, polymer composites, linguistics, syntax, regenerative medicine, soft matter, machine learning, solid state physics, x-ray diffraction, x-ray spectroscopy, organometallics, block copolymers, molecular spectroscopy, semantics, quantum chemistry, atomic physics, ultrafast spectroscopy, molecular crystals, biomedical informatics, biomedical engineering, genomics, econometrics, optics, drug delivery, photoelectrochemistry, biopolymers, stretchable electronics, metamaterials, dna nanotechnology, rheology, liquid crystals, biophysics, molecular modeling, surface chemistry, analytical chemistry, graphene, photocatalysis, computer vision, deep learning, materials characterization, cosmology, photoelectron spectroscopy, molecular engineering, thermochromism, stm, photoemission spectroscopy, mass spectrometry, wireless communications, signal processing, nuclear physics, chromophores, density functional theory, ophthalmology, numerical analysis, scientific computing, numerical linear algebra, optical tweezers, electroabsorption, laser material processing, laser spectroscopy, microfluidics, elastomers, polymer science, polymer electrolytes, molecular imaging, colloids, engenharia de materiais, lithium ion batteries, história da arte, hydrology, water resources, climate change, soft condensed matter physics, photophysics, energy storage, adsorption, polymer brush, géomatique, nanopore, oled, bioelectronics, polymer solar cells, heterogeneous catalysis, organic photonics, solar energy, nmr, dft, molecular beam epitaxy, organic solar cells, computational mechanics, polymer nanocomposites, nanofibers, solid mechanics, biomedical optics, fluorescence spectroscopy, nmr spectroscopy$

Courses

Computational Chemistry

Chemistry of Electronic and Photonic Materials - Part A

Physical Chemistry

Recent Grants

	2022	$1.8M	Active
Center for Soft PhotoElectroChemical Systems (SPECS)
	2022	$285.0K	Active
Understanding Assembly Pathways of Conjugated Polymers, Small Molecules, and their Blends: A Multi-scale Computational Approach
	2022	$223.4K	Active
Novel Electronic, Excitonic, and Optical Features in 2D Lead-Halide Hybrid Perovskites Via Tuning of the Electronic Couplings Between Organic Spacers and Inorganic Layers
	2021	$1.9M	Active
DMREF: Computational Chemistry to Accelerate Development of Long Wave Infrared Polymers
	2021	$175.0K	Active
Proposed Sixth Year Program for MURI Center for Advanced Organic Photovoltaics: Pushing Non-Fullerene Acceptors Further
	2020	$640.0K	Active
Molecular Design of Highly Efficient Organic Solar Cells Based on Nonfullerene Acceptors
	2021	$290.7K
Design of Organic and Hybrid Organic-Inorganic Materials for Electronic Applications: Improving Device Efficiency Through Three-Dimensional Immersive Visualization
	2020	$150.0K
Molecular Design of Efficient TADF Emitters for OLEDs Based on Coplanar Pi-Conjugated Structures
	2020	$103.0K
The Center for Advanced 2D Organic Networks
	2020	$96.7K
Theoretical Description of Two-Dimensional Covalent Organic Frameworks (SD COFs)

News

2022	ABOR votes to confirm 5 new UArizona Regents Professors
2013	Three UA Faculty Members Inducted as Regents' Professors, Two as Distinguished Professors
2010	UA Inaugurates Collaborative Research Lab with French Universities
2008	MarsQuest Planetarium Show Opens Thursday at Flandrau
2002	Year in Review 2002: Incredible Science
2002	UA Scientist Listed Among 100 Most-Cited Researchers in Chemistry
2002	Angel Lecture Previews 21st Century Telescopes
2002	Speaking of_ Dec. 2001-Jan. 2002
2001	Italian Firm Awards Science Prize to UA's Jean-Luc Br
2001	Bell Labs Physicist Who Developed Pure Organic Crystals Is Optics Valley Lecturer
2001	Mars Is Hot in June at Flandrau
2001	UA Scientists Are Developing 'Self-Assembling' Solar Cells
2000	Belgium Awards Major Science Prize to UA's Jean-Luc Bredas
2000	Newest Series of Lectures
2000	2000 Year in Review: Science Faculty, Students Reach for Stars in Creative Endeavors
2000	2000 Nobel Laureate to Launch UA Optics Valley Lecture Series Nov. 9
2000	Big Turnout for Heeger's Optics Valley Lecture

Publications (1608)

Recent

2023	Identifying electronic states of Covalent Organic Frameworks using STM
2022	Tailoring on-surface molecular reactions and assembly through hydrogen-modified synthesis: From triarylamine monomer to 2D covalent organic framework
2022	Enhancement of thermally activated delayed fluorescence (TADF) in multi-resonant emitters via control of chalcogen atom embedding
2022	Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar cells
2022	HATCN on Ag (111): a Molecular Kondo Switch with Intrinsic Magnetic Bistability
2022	Purely organic emitters for multiresonant thermally activated delay fluorescence: design of highly efficient sulfur and selenium derivatives
2022	Controlled n‐Doping of Naphthalene‐Diimide‐Based 2D Polymers
2022	High‐performance ternary perovskite–organic solar cells
2022	Editorial for the special issue of Materials Horizons in honor of Seth Marder
2022	Lower limits for non-radiative recombination loss in organic donor/acceptor complexes
2022	Heterotriangulene-based covalent networks on noble metal surfaces studied through STM and TOF-SIMS
2022	Revealing the Crystalline Packing Structure of Y6 in the Active Layer of Organic Solar Cells: The Critical Role of Solvent Additives
2022	Spacer engineering of diammonium‐based 2D perovskites toward efficient and stable 2D/3D heterostructure perovskite solar cells
2022	Resolving atomic-scale interactions in non-fullerene acceptor organic solar cells by high-field NMR crystallography
2022	Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics
2022	A new path to highly conducting n-doped π-conjugated polymers
2022	Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations
2022	Towards Efficient and Stable Donor‐Acceptor Luminescent Radicals
2022	Ring-to-Chain Structural Relaxation of Elemental Sulfur upon Photoexcitation
2022	Limiting factors for charge generation in low-offset fullerene-based organic solar cells
2022	Engineering surface orientations for efficient and stable hybrid perovskite single-crystal solar cells
2022	Electronic Structure of Zinc-5,10,15,20-tetraethynylporphyrin: Evolution from the Molecule to a One-Dimensional Chain, a Two-Dimensional Covalent Organic Framework, and a Nanotube
2022	Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation
2022	Electronic Spin Qubit Candidates Arrayed within Layered Two-Dimensional Polymers
2022	Emergence of a Two-Dimensional Topological Dirac Semimetal Phase in a Phthalocyanine-Based Covalent Organic Framework
2022	Understanding the Double Doping of Organic Semiconductors Via State Energy Renormalization upon Charging
2022	Electronic structure of zinc-5, 10, 15, 20-tetraethynylporphyrin: Evolution from the molecule to a one-dimensional chain, a two-dimensional covalent organic framework, and a …
2022	Access to sensitive near infrared circularly polarized light detection via non-fullerene acceptor blends
2022	Spacer Engineering of Diammonium‐Based 2D Perovskites toward Efficient and Stable 2D/3D Heterostructure Perovskite Solar Cells (Adv. Energy Mater. 2/2022)
2022	Resolving atomic‐scale interactions in nonfullerene acceptor organic solar cells with solid‐state NMR spectroscopy, crystallographic modelling, and molecular dynamics simulations
2022	Direct Characterization of Type‐I Band Alignment in 2D Ruddlesden–Popper Perovskites
2022	Asymmetric electron acceptor enables highly luminescent organic solar cells with certified efficiency over 18%
2022	Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and …
2022	Organic self-assembled monolayers on superconducting NbSe2: interfacial electronic structure and energetics*
2022	Energy transfer processes in hyperfluorescent organic light-emitting diodes
2022	Ground-State Spin Dynamics in d1 Kagome-Lattice Titanium Fluorides
2022	Organic Higher-Order Topological Insulators: Heterotriangulene-Based Covalent Organic Frameworks
2021	Scanning Tunneling Microscopy and Spectroscopy of Heterotriangulene-based 2D Polymers
2021	Molecular packing in the active layers of organic solar cells based on non-fullerene acceptors: Impact of isomerization on charge transport, exciton dissociation, and …
2021	Quantitative Description of the Lateral Growth of Two-Dimensional Covalent Organic Frameworks Reveals Self-Templation Effects
2021	Thermally conductive ultra-low-k dielectric layers based on two-dimensional covalent organic frameworks
2021	Impact of Structural Defects on the Elastic Properties of Two-Dimensional Covalent Organic Frameworks (2D COFs) under Tensile Stress
2021	Molecular packing of non-fullerene acceptors for organic solar cells: Distinctive local morphology in Y6 vs. ITIC derivatives
2021	High-Efficiency Organic Solar Cells Based on Polymer Donors: The Impact of Non-Fullerene Acceptors
2021	Thermally activated delayed fluorescence properties of trioxoazatriangulene derivatives modified with electron donating groups
2021	Controlling on-surface synthesis of 2D covalent organic networks using hydrogen
2021	A unified description of non-radiative voltage losses in organic solar cells
2021	The Role of Intermolecular Interactions on the Performance of Organic Thermally Activated Delayed Fluorescence (TADF) Materials
2021	Robust Molecular Dipole‐Enabled Defect Passivation and Control of Energy‐Level Alignment for High‐Efficiency Perovskite Solar Cells
2021	Molecular Packing of Non-Fullerene Acceptors for Organic Solar Cells: Distinctive Local Morphology in Y6 Versus ITIC Derivatives
2021	Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine‐based Covalent Organic Frameworks
2021	Organic Photovoltaics: Understanding the Preaggregation of Polymer Donors in Solution and Its Morphological Impact
2021	Nanoscale insight into intermolecular interactions in organic photovoltaic blends using solid state NMR spectroscopy
2021	Luminescence and Stability Enhancement of Inorganic Perovskite Nanocrystals via Selective Surface Ligand Binding
2021	Manipulation of hot carrier cooling dynamics in two-dimensional Dion–Jacobson hybrid perovskites via Rashba band splitting
2021	Developing molecular-level models for organic field-effect transistors
2021	Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low‐Disorder Molecular Semiconductors
2021	Impact of chemical modifications on the luminescence properties of organic neutral radical emitters
2021	Molecular Packing of
2020	Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters
2020	Modulation of broadband emissions in two-dimensional⟨ 100⟩-oriented ruddlesden–popper hybrid perovskites
2020	Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells
2020	Technical Groups Follow AIChE
2020	Revealing the Local Electronic Structure of a Single-Layer Covalent Organic Framework through Electronic Decoupling.
2020	Fast spin-flip enables efficient and stable organic electroluminescence from charge-transfer states
2020	Doping Modulation of the Charge Injection Barrier between a Covalent Organic Framework Monolayer and Graphene
2020	Structural and Electronic Impact of an Asymmetric Organic Ligand in Diammonium Lead Iodide Perovskites
2020	Organic solar cells based on non-fullerene small-molecule acceptors: impact of substituent position
2020	STM Characterization of hBN-Decoupled Covalent Organic Frameworks
2020	Scanning Probe Microscopy of Two Dimensional Covalent Organic Frameworks
2020	Modulation of Broadband Emissions in Two-Dimensional ⟨100⟩-Oriented Ruddlesden–Popper Hybrid Perovskites
2020	Organic photovoltaics: Relating chemical structure, local morphology, and electronic properties
2020	Emergent optical properties in crystalline, semiconducting 2D covalent organic framework/TMD heterostructures
2020	Dear Materials Community
2020	Two-dimensional charge-transfer molecules for poled polymer applications
2020	Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures
2020	Revealing the local electronic structure of a single-layer covalent organic framework through electronic decoupling
2020	Thermally activated delayed fluorescence sensitization for highly efficient blue fluorescent emitters
2020	Radiative and nonradiative recombinations in organic radical emitters: The effect of guest–host interactions
2020	Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends
2020	Mechanism of Formation of Benzotrithiophene-Based Covalent Organic Framework Monolayers on Coinage-Metal Surfaces: C–C Coupling Selectivity and Monomer–Metal Interactions
2020	Correction: Characterization of the Valence and Conduction Band Levels of n= 1 2D Perovskites: A Combined Experimental and Theoretical Investigation (Advanced Energy Materials …
2020	Understanding charge transport in donor/acceptor blends from large-scale device simulations based on experimental film morphologies
2020	Suppression of Concentration Quenching in Ortho‐Substituted Thermally Activated Delayed Fluorescence Emitters
2020	Hyperfluorescence-Based Emission in Purely Organic Materials: Suppression of Energy-Loss Mechanisms via Alignment of Triplet Excited States
2020	Theoretical investigation of chain flexibility in polythiophene and polypyrrole
2020	Electronically Coupled 2D Polymer/MoS2 Heterostructures
2020	Organic neutral radical emitters: Impact of chemical substitution and electronic-state hybridization on the luminescence properties
2020	Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals
2020	Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals
2020	Humidity sensing through reversible isomerization of a covalent organic framework
2020	Research data supporting Fast Spin-Flip Enables Efficient and Stable Organic Electroluminescence from Charge-Transfer States
2020	A Novel Mitigation Mechanism for Photo‐Induced Trapping in an Anthradithiophene Derivative Using Additives
2019	Unlocking the Effect of Trivalent Metal Doping in All-Inorganic CsPbBr3 Perovskite
2019	Nonfullerene Small‐Molecule Acceptors for Organic Photovoltaics: Understanding the Impact of Methoxy Substitution Position on Molecular Packing and Electron‐Transfer Properties
2019	Chemical Control over Nucleation and Anisotropic Growth of Two-Dimensional Covalent Organic Frameworks
2019	CCDC 1960813: Experimental Crystal Structure Determination: 5, 6, 11, 12-tetrakis (phenylethynyl) tetracene
2019	Synergistic use of bithiazole and pyridinyl substitution for effective electron transport polymer materials
2019	CCDC 1890867: Experimental Crystal Structure Determination: 5, 12-bis ((trimethylsilyl) ethynyl)-6, 11-diphenyl-5, 12-epidioxytetracene
2019	Nanoscrolls formed from two-dimensional covalent organic frameworks
2019	CCDC 1910541: Experimental Crystal Structure Determination: 1-ethyl-2-[(1-ethylquinolin-2 (1H)-ylidene) methyl] quinolin-1-ium dicyano (3-cyano-4-{3-[4-cyano-5 …
2019	Emergence of an Antiferromagnetic Mott Insulating Phase in Hexagonal π‐Conjugated Covalent Organic Frameworks
2019	Chemical Stabilities of the Lowest Triplet State in Aryl Sulfones and Aryl Phosphine Oxides Relevant to OLED Applications
2019	The influence of impurities on the charge carrier mobility of small molecule organic semiconductors
2019	Critical role of intermediate electronic states for spin-flip processes in charge-transfer-type organic molecules with multiple donors and acceptors
2019	Nucleation–elongation dynamics of two-dimensional covalent organic frameworks
2019	All-polymer solar cells: impact of the length of the branched alkyl side chains on the polymer acceptors on the interchain packing and electronic properties in amorphous blends
2019	Dynamically Switching the Electronic and Electrostatic Properties of Indium–Tin Oxide Electrodes with Photochromic Monolayers: Toward Photoswitchable Optoelectronic Devices
2019	Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders
2019	Charge-transfer electronic states in organic solar cells
2019	An Electrifying Choice for the 2019 Chemistry Nobel Prize: Goodenough, Whittingham, and Yoshino
2019	CCDC 1910529: Experimental Crystal Structure Determination: 2-(2-{4-t-butyl-6-[2-(1-ethylquinolin-2 (1H)-ylidene) ethylidene][3, 4, 5, 6-tetrahydro [1, 1'-biphenyl]]-2-yl …
2019	Tuning hot carrier cooling dynamics by dielectric confinement in two-dimensional hybrid perovskite crystals
2019	CCDC 1910527: Experimental Crystal Structure Determination
2019	Electronic structure of two-dimensional π-conjugated covalent organic frameworks
2019	Quantum‐Chemical Evaluation of Impact of Chlorination versus Fluorination on the Electronic Properties of Donors and Acceptors for Organic Solar Cells
2019	Pathway complexity in the stacking of imine-linked macrocycles related to two-dimensional covalent organic frameworks
2019	Local Electronic Structure of Molecular Heterojunctions in a Single‐Layer 2D Covalent Organic Framework
2019	Design and synthesis of two-dimensional covalent organic frameworks with four-arm cores: prediction of remarkable ambipolar charge-transport properties
2019	Charge‐Transport Properties of F6TNAP‐Based Charge‐Transfer Cocrystals
2019	Low Energetic Disorder in Small-Molecule Non-Fullerene Electron Acceptors
2019	Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF)
2019	Demonstrating Band Design in Two-Dimensional Covalent Organic Frameworks
2019	Short excited-state lifetimes enable photo-oxidatively stable rubrene derivatives
2019	High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle
2019	Quantum Well Energetics of an n = 2 Ruddlesden–Popper Phase Perovskite
2019	Acceptor Gradient Polymer Donors for Non-Fullerene Organic Solar Cells
2019	Recent advances in the computational characterization of π-conjugated organic semiconductors
2018	Quasi-one-dimensional charge transport can lead to nonlinear current characteristics in organic field-effect transistors
2018	A thiazole–naphthalene diimide based n-channel donor–acceptor conjugated polymer
2018	Fused electron deficient semiconducting polymers for air stable electron transport
2018	1.1 Theoretical Aspects
2018	Halogen migration in hybrid perovskites: the organic cation matters
2018	Discovery of non-linear optical materials by function-based screening of multi-component solids
2018	Assessment of the Factors Influencing Charge-Carrier Mobility Measurements in Organic Field-Effect Transistors
2018	Assessing the nature of the charge-transfer electronic states in organic solar cells
2018	Impact of Hydroxylation and Hydration on the Reactivity of α‐Fe2O3 (0001) and (102) Surfaces under Environmental and Electrochemical Conditions
2018	Enhanced conjugated polymer nanofiber network formation by synergistic effect of solution shearing and dielectric layer modification
2018	Every Atom Counts: Elucidating the Fundamental Impact of Structural Change in Conjugated Polymers for Organic Photovoltaics
2018	Layer-dependent Rashba band splitting in 2D hybrid perovskites
2018	Near-infrared electroluminescence and low threshold amplified spontaneous emission above 800 nm from a thermally activated delayed fluorescent emitter
2018	Polymer-acceptor bulk heterojunction solar cells: Establishing relationships among polymer chemical structure, polymer packing, and polymer-acceptor mixing
2018	Quantitative relations between interaction parameter, miscibility and function in organic solar cells
2018	Impact of organic spacers on the carrier dynamics in 2D hybrid lead-halide perovskites
2018	Two-dimensional pi-conjugated covalent organic networks: Establishing chemical structure-electronic properties relationships
2018	Electrode work function engineering with phosphonic acid monolayers and molecular acceptors: charge redistribution mechanisms
2018	Bulk heterojunction solar cells: Impact of minor structural modifications to the polymer backbone on the polymer–fullerene mixing and packing and on the fullerene–fullerene …
2018	Small polaron in zero-dimensional perovskite Cs4PbBr6
2018	Bond ellipticity alternation: an accurate descriptor of the nonlinear optical properties of π-conjugated chromophores
2018	Efficient Electron Mobility in an All-Acceptor Napthalenediimide-Bithiazole Polymer Semiconductor with Large Backbone Torsion
2018	D, Aléo, A.; Ribierre, J.-C.; Adachi, C. Near-Infrared Electroluminescence and Low Threshold Amplified Spontaneous Emission above 800 nm from a Thermally Activated Delayed …
2018	Tuning the Electronic Structure of Two-Dimensional Covalent Organic Frameworks (2D-COFs) by an Asymmetrical Bonding Scheme
2018	Synthesis and properties of isoindigo and benzo[1,2-b:4,5-b′]bis[b]benzothiophene oligomers
2018	Design strategy for efficient thermally activated delayed fluorescence (TADF) organic emitters: From twisted to planar structures
2018	Electro-active pi-Conjugated Oligomers and Polymers A Molecular Picture of Charge-Transfer Processes
2018	Effects of meso-M (PPh 3) 2 Cl (M= Pd, Ni) substituents on the linear and third-order nonlinear optical properties of chalcogenopyrylium-terminated heptamethines in solution …
2018	Halogen migration and surface degradation in hybrid perovskites (Conference Presentation)
2018	Point Defects and Green Emission in Zero-Dimensional Perovskites
2018	Dynamically switching the surface electronic and electrostatic properties of indium tin oxide electrodes with photochromic monolayers
2018	Isoindigo‐3, 4‐Difluorothiophene Polymer Acceptors Yield “All‐Polymer” Bulk‐Heterojunction Solar Cells with over 7% Efficiency
2018	Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight
2018	Impact of phonon dispersion on nonlocal electron–phonon couplings in organic semiconductors: the naphthalene crystal as a case study
2018	Design rules for minimizing voltage losses in high-efficiency organic solar cells
2018	Impact of solution temperature-dependent aggregation on the solid-state packing and electronic properties of polymers for organic photovoltaics
2018	Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation
2018	Langmuir–Blodgett thin films of diketopyrrolopyrrole-based amphiphiles
2018	CCDC 1590308: Experimental Crystal Structure Determination
2018	High-efficiency electroluminescence and amplified spontaneous emission from a thermally activated delayed fluorescent near-infrared emitter
2018	Large Out-of-Plane Deformations of Two-Dimensional Covalent Organic Framework (COF) Sheets
2018	Local Electronic Structure of Molecular Heterojunctions in a Single-Layer 2D Covalent Organic Framework
2018	Modeling of actual‐size organic electronic devices from efficient molecular‐scale simulations
2018	Hydrolytic Stability of Boronate Ester‐Linked Covalent Organic Frameworks
2018	Solid-State Polarization, Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional
2018	Donor conjugated polymers with polar side chain groups: The role of dielectric constant and energetic disorder on photovoltaic performance
2018	Increased exciton delocalization of polymer upon blending with fullerene
2018	CCDC 1590307: Experimental Crystal Structure Determination: 2, 8-didodecylthieno [3', 2': 6, 7][1] benzothieno [3, 2-b] thieno [3, 2-g][1] benzothiophene
2018	Compound, light emitting material and organic light emitting element
2018	Crystal Engineering of Dibenzothiophenothieno[3,2-b]thiophene (DBTTT) Isomers for Organic Field-Effect Transistors
2018	Why Can High Charge-Carrier Mobilities be Achieved Along π-Conjugated Polymer Chains with Alternating Donor-Acceptor Moieties?
2017	Topological Transformation of π‐Conjugated Molecules Reduces Resistance to Crystallization
2017	Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description
2017	Effect of solid-state polarization on charge-transfer excitations and transport levels at organic interfaces from a screened range-separated hybrid functional
2017	Charge-transfer states in organic solar cells: Understanding the impact of polarization, delocalization, and disorder
2017	Impact of position of electron withdrawing cyano groups on nonlinear optical properties of centrosymmetric donor‐π‐acceptor system
2017	Direct-Indirect Nature of the Bandgap in Lead-Free Perovskite Nanocrystals
2017	Noncovalent Interactions in Organic Electronic Materials
2017	Pyridine-induced dimensionality change in hybrid perovskite nanocrystals
2017	Kinetic monte carlo modeling of charge carriers in organic electronic devices: suppression of the self-interaction error
2017	Substituent effect on stability for rubrene analogues
2017	Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence (TADF) Materials
2017	Electronic structure of two-dimensional pi-conjugated networks: Impact of lattice symmetry
2017	Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells
2017	Impact of dielectric constant on the singlet–triplet gap in thermally activated delayed fluorescence materials
2017	Structural Variations to a Donor Polymer with Low Energy Losses
2017	Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing
2017	Assessment of Front-Substituted Zwitterionic Cyanine Polymethines for All-Optical Switching Applications
2017	Thieno[3,4‐c]Pyrrole‐4,6‐Dione‐Based Polymer Acceptors for High Open‐Circuit Voltage All‐Polymer Solar Cells
2017	Intrinsic Lead Ion Emissions in Zero-Dimensional Cs4PbBr6 Nanocrystals
2017	Electronic Properties of 1,5-Diaminonaphthalene:Tetrahalo-1,4-benzoquinone Donor–Acceptor Cocrystals
2017	Organic Field-Effect Transistors: A 3D Kinetic Monte Carlo Simulation of the Current Characteristics in Micrometer-Sized Devices
2017	Characterization of intrinsic hole transport in single-crystal spiro-OMeTAD
2017	A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures
2017	Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency
2017	Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells
2017	Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing
2017	Excitonic and polaronic properties of 2D hybrid organic–inorganic perovskites
2017	Local Electronic Structure of a Single-Layer Porphyrin-Containing Covalent Organic Framework
2017	Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations
2017	Organic Electronics: Does a Plot of the HOMO–LUMO Wave Functions Provide Useful Information?
2017	Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems
2017	MS115. P24
2017	Up-conversion intersystem crossing rates in organic emitters for thermally activated delayed fluorescence: impact of the nature of singlet vs triplet excited states
2017	Polaron self-localization in white-light emitting hybrid perovskites
2017	Molecular understanding of fullerene–electron donor interactions in organic solar cells
2017	Unipolar electron transport polymers: Thiazole based all-electron acceptor approaches for high mobility organic field-effect transistors
2017	Synthesis and Local Characterization of a Porphyrin-based Single-layer Covalent Organic Framework
2017	Computational design of functional materials
2017	Open‐Circuit Voltage in Organic Solar Cells: The Impacts of Donor Semicrystallinity and Coexistence of Multiple Interfacial Charge‐Transfer Bands
2017	Impact of Active Layer Morphology on Bimolecular Recombination Dynamics in Organic Solar Cells
2017	Molecular behavior of zero-dimensional perovskites
2017	Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
2017	Nucleation and growth of covalent organic frameworks from solution: the example of COF-5
2017	Probing the local electronic structure of a porphyrin-based single-layer covalent organic framework using STS
2017	Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single Crystals
2017	Reduction of the work function of gold by N-heterocyclic carbenes
2017	Small polarons in 2D perovskites
2016	Phosphonic acids for interfacial engineering of transparent conductive oxides
2016	Research data supporting “High operational and environmental stability of high-mobility conjugated polymer field-effect transistors achieved through the use of molecular additives”
2016	Spectroscopy and control of near-surface defects in conductive thin film ZnO
2016	An Introduction to the Electronic Structure of π-Conjugated Molecules and Polymers, and to the Concept of Electronic Bands
2016	Charge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT)
2016	Work function reduction by a redox-active organometallic sandwich complex
2016	Impact of fluorine substituents on π‐conjugated polymer main‐chain conformations, packing, and electronic couplings
2016	Molecular Understanding of Fullerene - Electron Donor Interactions in Organic Solar Cells
2016	Understanding the Relationships Among Molecular Structure, Excited-State Properties, and Polarizabilities of π-Conjugated Chromophores
2016	Benchmarking Density Functional Theory Approaches for the Description of Symmetry-Breaking in Long Polymethine Dyes
2016	Photovoltaic concepts inspired by coherence effects in photosynthetic systems
2016	Characterizing the Polymer:Fullerene Intermolecular Interactions
2016	CCDC 1440984: Experimental Crystal Structure Determination : 4,8-bis(1,3-benzoxazol-2-yl)-2,6-dihexyl[1,3]thiazolo[5,4-f][1,3]benzothiazole
2016	Benchmarking density functional theory approaches for the description of symmetry breaking in long polymethine dyes
2016	CCDC 1440982: Experimental Crystal Structure Determination : 4,8-bis(1-benzofuran-2-yl)-2,6-dihexyl[1,3]thiazolo[5,4-f][1,3]benzothiazole
2016	Correction: Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs
2016	Non-Covalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals
2016	Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer
2016	Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering
2016	Effect of molecular packing and charge delocalization on the nonradiative recombination of charge‐transfer states in organic solar cells
2016	Packing and Disorder in Substituted Fullerenes
2016	Nature of the binding interactions between conjugated polymer chains and fullerenes in bulk heterojunction organic solar cells
2016	CCDC 1440981: Experimental Crystal Structure Determination : 2,6-dihexyl-4,8-bis(1,3-thiazol-2-yl)[1,3]thiazolo[5,4-f][1,3]benzothiazole
2016	Surface polarization drives photoinduced charge separation at the P3HT/water interface
2016	Polarization Energies at Organic–Organic Interfaces: Impact on the Charge Separation Barrier at Donor–Acceptor Interfaces in Organic Solar Cells
2016	Noncovalent interactions and impact of charge penetration effects in linear oligoacene dimers and single crystals
2016	Materials Horizons
2016	Charge Transport in Crystalline Organic Semiconductors
2016	Electronic structure of quasi-one-dimensional and two-dimensional pi-conjugated polymers with small carrier effective masses
2016	Thieno[3,4-c]pyrrole-4,6-dione-3,4-difluorothiophene Polymer Acceptors for Efficient All-Polymer Bulk Heterojunction Solar Cells
2016	Charge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene), PBTTT
2016	Effect of Substituents on the Electronic Structure and Degradation Process in Carbazole Derivatives for Blue OLED Host Materials
2016	Strain effects on the work function of an organic semiconductor
2016	Ionization energies, electron affinities, and polarization energies of organic molecular crystals: quantitative estimations from a polarizable continuum model (PCM)-tuned range …
2016	Theoretical evaluation of center-substituted zwitterionic polymethines for all-optical switching applications
2016	Award Address (ACS Award in the Chemistry of Materials sponsored by EI du Pont de Nemours and Co.). Power of Pi: A computational chemistry journey into pi-conjugated materials
2016	Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells
2016	Unipolar Electron Transport Polymers: A Thiazole Based All-Electron Acceptor Approach
2016	Efficient naphthalenediimide-based hole semiconducting polymer with vinylene linkers between donor and acceptor units
2016	Passivation of Molecular n-Doping: Exploring the Limits of Air Stability
2016	DFT 101 and Applications to π-Conjugated Systems
2016	Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings
2016	Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review
2016	Thieno [3, 4‐c] pyrrole‐4, 6‐dione‐3, 4‐difluorothiophene Polymer Acceptors for Efficient All‐Polymer Bulk Heterojunction Solar Cells
2016	The WSPC Reference on Organic Electronics: Organic Semiconductors: in 2 Volumes. Fundamental Aspects of Materials and Applications
2016	On the nature of polymer/fullerene intermolecular interactions and their impact on the performance of organic solar cells
2016	CCDC 1475944: Experimental Crystal Structure Determination: N, N, N', N', N'', N'', N''', N'''-octakis (4-Methoxyphenyl)-9, 9'-spirobi [fluorene]-2, 2', 7, 7'-tetramine
2016	Limits for Recombination in a Low Energy Loss Organic Heterojunction
2016	High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives
2016	Dynamics at the donor/acceptor interface in organic solar cells
2016	CCDC 1440981: Experimental Crystal Structure Determination: 2, 6-dihexyl-4, 8-bis (1, 3-thiazol-2-yl)[1, 3] thiazolo [5, 4-f][1, 3] benzothiazole
2016	Improving the Stability of Organic Semiconductors: Distortion Energy versus Aromaticity in Substituted Bistetracene
2016	Accurate ionization potentials and electron affinities of acceptor molecules I. Reference data at the CCSD (T) complete basis set limit
2016	Characterizing the polymer: Fullerene intermolecular interactions
2016	Correction: tetraaryl pyrenes
2016	Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge-Transfer States in Organic Solar Cells
2016	Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit
2016	To bend or not to bend–are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity?
2016	Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors
2016	Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach
2016	Benchmarking Post-Hartree–Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches
2016	Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
2015	Distinguishing the effects of bond-length alternation versus bond-order alternation on the nonlinear optical properties of π-conjugated chromophores
2015	CCDC 1015953: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-phenoxyphenyl)pyrene
2015	Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno [3, 2-b: 2′, 3′-d] thiophene
2015	Unconventional, Chemically Stable, and Soluble Two-Dimensional Angular Polycyclic Aromatic Hydrocarbons: From Molecular Design to Device Applications
2015	Electron-phonon coupling in organic semiconductors
2015	CCDC 1048481: Experimental Crystal Structure Determination : 2,2'-dicyclohexyl-1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-1H,1'H-2,2'-bibenzimidazole
2015	Heteroannulated acceptors based on benzothiadiazole
2015	Mode-selective vibrational modulation of charge transport in organic electronic devices
2015	Reliable prediction with tuned range-separated functionals of the singlet–triplet gap in organic emitters for thermally activated delayed fluorescence
2015	Molecular-scale understanding of cohesion and fracture in P3HT: fullerene blends
2015	Molecular engineering of nonhalogenated solution-processable bithiazole-based electron-transport polymeric semiconductors
2015	CCDC 1024868: Experimental Crystal Structure Determination: tris (mu-3, 4, 5, 6-tetrafluorobenzene-1, 2-diyl)-tri-mercury bisthieno [3, 2-b: 2', 3'-d] thiophene 1, 2 …
2015	Temperature-mediated polymorphism in molecular crystals: The impact on crystal packing and charge transport
2015	CCDC 1044326: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-t-butylphenyl)pyrene
2015	Supramolecular assembly of complementary cyanine salt J-aggregates
2015	CCDC 1018246: Experimental Crystal Structure Determination: 5, 5'-bis (4-(hexyloxy) phenyl)-2, 2'-bi-1, 3, 4-oxadiazole
2015	CCDC 1015949: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(3,5-bis(trifluoromethyl)phenyl)pyrene
2015	Dithieno[3,2-a:2',3'-c]phenazine-based Chemical Probe for Anions: A Spectroscopic Study of Binding
2015	Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs
2015	CCDC 1048481: Experimental Crystal Structure Determination: 2, 2'-dicyclohexyl-1, 1', 3, 3'-tetramethyl-2, 2', 3, 3'-tetrahydro-1H, 1'H-2, 2'-bibenzimidazole
2015	Comparison of the Impact of Zinc Vacancies on Charge Separation and Charge Transfer at ZnO/Sexithienyl and ZnO/Fullerene Interfaces
2015	The Density of States and the Transport Effective Mass in a Highly Oriented Semiconducting Polymer: Electronic Delocalization in 1D.
2015	Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes
2015	Controllable molecular aggregation and fluorescence properties of 1, 3, 4-oxadiazole derivative
2015	CCDC 1011330: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-fluorophenyl)pyrene
2015	Mode-selective vibrational control of charge transport in -conjugated molecular materials
2015	A Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends
2015	Nonlinear Optical Properties of XPh4 (X = B-, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability
2015	Molecular Engineering of Non-Halogenated Solution-Processable Bithiazole based Electron Transport Polymeric Semiconductors
2015	Dynamics, miscibility, and morphology in polymer: molecule blends: the impact of chemical functionality
2015	Electronic structure of the perylene–zinc oxide interface: Computational study of photoinduced electron transfer and impact of surface defects
2015	CCDC 1048482: Experimental Crystal Structure Determination : 2,2'-diferrocenyl-1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-1H,1'H-2,2'-bibenzimidazole
2015	Electronic structure of pi-conjugated materials for organic electronics applications
2015	Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality
2015	CCDC 1019650: Experimental Crystal Structure Determination : (dibenzo[c,pqr]tetraphene-7,14-diyldiethyne-2,1-diyl)bis(trimethylsilane)
2015	Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM)
2015	CCDC 1011328: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-(methylsulfanyl)phenyl)pyrene
2015	CCDC 1039264: Experimental Crystal Structure Determination: 2, 2', 2'', 2'''-pyrene-1, 3, 6, 8-tetrayltetrathiophene
2015	Mixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiophene
2015	Integer Charge Transfer and Hybridization at an Organic Semiconductor/Conductive Oxide Interface
2015	Dithieno [3, 2-a: 2′, 3′-c] phenazine-based chemical probe for anions: a spectroscopic study of binding
2015	Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects
2015	Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state
2015	The WSPC Reference on Organic Electronics: Organic Semiconductors
2015	Computational description of donor-acceptor pi-conjugated materials for organic photovoltaics applications
2015	Entanglements in P3HT and their influence on thin‐film mechanical properties: Insights from molecular dynamics simulations
2015	n‐Dopants Based on Dimers of Benzimidazoline Radicals: Structures and Mechanism of Redox Reactions
2015	Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes
2015	Recent progress in organic electronics and photonics: A perspective on the future of organic devices
2015	CCDC 1024868: Experimental Crystal Structure Determination : tris(mu-3,4,5,6-tetrafluorobenzene-1,2-diyl)-tri-mercury bisthieno[3,2-b:2',3'-d]thiophene 1,2-dichloroethane solvate
2015	Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study
2015	CCDC 1025419: Experimental Crystal Structure Determination: bisthieno [3, 2-b: 2', 3'-d] thiophene
2015	Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties
2015	Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence (TADF)
2015	Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of Ï€-Conjugated Chromophores
2014	Tailoring Electron‐Transfer Barriers for Zinc Oxide/C60 Fullerene Interfaces
2014	Effect of bulky substituents on thiopyrylium polymethine aggregation in the solid state: A theoretical evaluation of the implications for all-optical switching applications
2014	Impact of Functionalized Polystyrenes as the Electron Injection Layer on Gold and Aluminum Surfaces: A Combined Theoretical and Experimental Study
2014	Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review
2014	CCDC 1005759: Experimental Crystal Structure Determination : (mu2-eta4,eta4-Bi-cyclopentadienyl)-bis(eta5-cyclopentadienyl)-di-rhodium
2014	Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems
2014	Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport
2014	Correlating non-geminate recombination with film structure: a comparison of polythiophene: fullerene bilayer and blend films
2014	Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces
2014	Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study
2014	When electrons leave holes in organic solar cells
2014	Ring substituents mediate the morphology of PBDTTPD-PCBM bulk-heterojunction solar cells
2014	CCDC 1005760: Experimental Crystal Structure Determination : (mu2-eta4,eta4-1,2,3,4,5-Pentamethyl-bi-cyclopentadienyl)-(eta5-cyclopentadienyl)-(eta5-pentamethyl-cyclopentadienyl)-di-rhodium
2014	Multiscale Modelling of Organic and Hybrid Photovoltaics
2014	Defect‐Driven Interfacial Electronic Structures at an Organic/Metal‐Oxide Semiconductor Heterojunction
2014	Low trap density of states in solution-deposited organic semiconductors by Vibration Assisted Crystallization
2014	Theoretical investigation of the degradation mechanisms in host and guest molecules used in OLED active layers
2014	Transparent conducting oxides of relevance to organic electronics: Electronic structures of their interfaces with organic layers
2014	Impact of the nature of the excited-state transition dipole moments on the third-order nonlinear optical response of polymethine dyes for all-optical switching applications
2014	Electronic structure at the interface between rubrene and perylenediimide single crystals: Impact of interfacial charge transfer and its modulation
2014	Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths
2014	Small optical gap molecules and polymers: using theory to design more efficient materials for organic photovoltaics
2014	Interfaces: Structure and Disorder in Squaraine–C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor …
2014	Nonlinear optical applications of conjugated materials: Polymethine dyes for all-optical switching applications
2014	Description of the electronic and optical processes in organic solar cells from a multiscale computational approach
2014	Electronic properties of mixed-stack organic charge-transfer crystals
2014	CCDC 1005758: Experimental Crystal Structure Determination : (mu2-eta5,eta5-Bi-(2,4,6-triethylcyclohexa-2,4-dien-1-yl))-bis(eta5-pentamethyl-cyclopentadienyl)-di-ruthenium
2014	Polymethine materials with solid-state third-order optical susceptibilities suitable for all-optical signal-processing applications
2014	Design of organic chromophores for all-optical signal processing applications
2014	Modification of the Gallium‐Doped Zinc Oxide Surface with Self‐Assembled Monolayers of Phosphonic Acids: A Joint Theoretical and Experimental Study
2014	Structure and Disorder in Squaraine–C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor–Acceptor …
2014	Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers
2014	Vibronic coupling in the ground state of oligoacene cations: the performance of range-separated hybrid density functionals
2014	Dimers of Nineteen‐Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths
2014	Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene
2014	CCDC 1005761: Experimental Crystal Structure Determination : (mu2-eta4,eta4-Bi-(2,3,4,5-tetramethyl-cyclopentadienyl))-bis(eta5-pentamethyl-cyclopentadienyl)-di-rhodium
2014	Unified photoemission spectroscopic picture of defect-driven charge carrier physics at an organic semiconductor/metal oxide interface
2014	Temperature-mediated polymorphism: impact on packing motifs and charge transport
2014	Orientation and reaction chemistry of phosphonic acid-modified indium-zinc oxide surfaces in organic photovoltaic devices
2014	Theoretical study on molecular packing and electronic structure of bi-1, 3, 4-oxadiazole derivatives
2014	Impact of Bulk Aggregation on the Electronic Structure of Streptocyanines: Implications for the Solid-State Nonlinear Optical Properties and All-Optical Switching Applications
2014	CCDC 1005762: Experimental Crystal Structure Determination:(mu2-eta4, eta4-1, 2, 3, 4, 5-Pentamethyl-bi-cyclopentadienyl)-(eta5-cyclopentadienyl)-(eta5-pentamethyl …
2014	Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals
2014	Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals
2014	A density functional theory investigation of the electronic structure and spin moments of magnetite
2014	Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation
2014	CCDC 1005757: Experimental Crystal Structure Determination : (mu2-eta5,eta5-Bi-cyclohexa-2,4-dien-1-yl)-bis(eta5-pentamethyl-cyclopentadienyl)-di-iron
2014	Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals
2014	Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes
2014	DFT elucidation of materials properties
2014	Charge transport Pi-conjugated materials: A theoretical description
2014	Mind the gap!
2014	Substrate-induced variations of molecular packing, dynamics, and intermolecular electronic couplings in pentacene monolayers on the amorphous silica dielectric
2014	Back Cover: Dimers of Nineteen‐Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths (Chem. Eur. J. 47/2014)
2014	Rationalization of the selectivity in the optimization of processing conditions for high-performance polymer solar cells based on the polymer self-assembly ability
2014	Polymethines with macroscopic optical nonlinearities suitable for all-optical signal processing
2014	Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error
2014	25th Anniversary Article: Design of Polymethine Dyes for All‐Optical Switching Applications: Guidance from Theoretical and Computational Studies
2013	Dipolar ferrocene and ruthenocene second-order nonlinear optical chromophores: a time-dependent density functional theory investigation of their absorption spectra
2013	Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective
2013	Intermixing at the Pentacene‐Fullerene Bilayer Interface: A Molecular Dynamics Study
2013	Work‐Function Modification of Au and Ag Surfaces upon Deposition of Self‐Assembled Monolayers: Influence of the Choice of the Theoretical Approach and the Thiol Decomposition …
2013	Electronic and geometric structure of hybrid oxide-organic interfaces of relevance to OLED and OPV devices
2013	Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations
2013	Back Cover: Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations (Chem. Eur. J …
2013	Understanding the density functional dependence of DFT-calculated electronic couplings in organic semiconductors
2013	Vibration‐Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin‐Film Transistors
2013	Competing effects of fluorination on the orientation of aromatic and aliphatic phosphonic acid monolayers on indium tin oxide
2013	Understanding the Electronic Structure of Isoindigo in Conjugated Systems: A Combined Theoretical and Experimental Approach.
2013	Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations
2013	Nature of the Interfaces Between Stoichiometric and Under‐Stoichiometric MoO3 and 4, 4′‐N, N′‐dicarbazole‐biphenyl: A Combined Theoretical and Experimental Study
2013	Bis (carbazolyl) derivatives of pyrene and tetrahydropyrene: synthesis, structures, optical properties, electrochemistry, and electroluminescence
2013	Reflections on charge transport
2013	Role of band states and trap states in the electrical properties of organic semiconductors: Hopping versus mobility edge model
2013	Organic Thin‐Film Transistors: Vibration‐Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin‐Film Transistors (Adv. Mater. 48/2013)
2013	Orientation of phenylphosphonic acid self-assembled monolayers on a transparent conductive oxide: a combined NEXAFS, PM-IRRAS, and DFT study
2013	Density functional methods for functional Pi-electron systems
2013	Materials‐Scale Implications of Solvent and Temperature on [6, 6]‐Phenyl‐C61‐butyric Acid Methyl Ester (PCBM): A Theoretical Perspective
2013	Electronic structure, optical properties, and morphological aspects of pi-conjugated polymers and oligomers for organic solar cell applications
2013	Structural dependence of the optical properties of narrow bandgap semiconductors with orthogonal donor–acceptor geometries
2013	Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study
2013	Structure–processing–property correlations in solution-processed, small-molecule, organic solar cells
2013	Electronic and Charge-Transport Properties of the Au3(CH3NCOCH3)3 Crystal: A Density Functional Theory Study
2013	David Adler Lectureship Award in the Field of Materials Physics Lecture
2013	Benzo [1, 2-b: 6, 5-b′] dithiophene (dithiazole)-4, 5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport
2013	Electronic-structure theory of organic semiconductors: charge-transport parameters and metal/organic interfaces
2013	Healing contact
2013	Interface Dipole at Metallic Surfaces Covered by Methylthiolated and Perfluoromethylthiolated Self-Assembled Monolayers: Influence of the Basis set and Decomposition Scheme
2013	2012: A Banner Year for Chemistry of Materials
2013	Characterization of charge-carrier transport in semicrystalline polymers: electronic couplings, site energies, and charge-carrier dynamics in poly (bithiophene-alt …
2013	Electronic polarization effects upon charge injection in oligoacene molecular crystals: description via a polarizable force field
2013	Charge-transfer excitations steer the Davydov splitting and mediate singlet exciton fission in pentacene
2013	Correction to “Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion”
2013	Charge transport in organic semiconductors: The interplay between electronic couplings and electron-phonon couplings
2013	Rubrene-based single-crystal organic semiconductors: synthesis, electronic structure, and charge-transport properties
2013	Multiscale computational approach for the desription of electronic and optical processes in organic semiconductor devices
2013	Cyanine‐Like Dyes with Large Bond‐Length Alternation
2013	Charge delocalization through benzene, naphthalene, and anthracene bridges in π-conjugated oligomers: an experimental and quantum chemical study
2013	The nature of the aluminum–aluminum oxide interface: A nanoscale picture of the interfacial structure and energy-level alignment
2013	Tuning the electronic and photophysical properties of heteroleptic iridium (III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective
2013	Electronic and optical processes in organic solar cells: Insights from a multiscale computational approach
2012	Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation
2012	Conjugated polymers: the novel science and technology of highly conducting and nonlinear optically active materials
2012	Integration of molecular mechanics simululations with X-ray diffraction to determine molecular packing in bulk heterojunction solar cells
2012	Charge-transport parameters of acenedithiophene crystals: realization of one-, two-, or three-dimensional transport channels through alkyl and phenyl derivatizations
2012	Factors governing intercalation of fullerenes and other small molecules between the side chains of semiconducting polymers used in solar cells
2012	Conjugated polymeric materials: opportunities in electronics, optoelectronics, and molecular electronics
2012	Ultralow doping in organic semiconductors: evidence of trap filling
2012	Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals
2012	Polymer-based solar cells: Understanding gained from a combined quantum-chemical/molecular simulations approach
2012	Combined quantum-chemical/molecular simulations approach to the description of electronic and optical processes in organic solar cells
2012	π‐Stacked Oligo (phenylene vinylene) s Based on Pseudo‐Geminal Substituted [2.2] Paracyclophanes: Impact of Interchain Geometry and Interactions on the Electronic Properties
2012	Controlled conjugated backbone twisting for an increased open-circuit voltage while having a high short-circuit current in poly (hexylthiophene) derivatives
2012	Binding modes of fluorinated benzylphosphonic acids on the polar ZnO surface and impact on work function
2012	The impact of molecular orientation on the photovoltaic properties of a phthalocyanine/fullerene heterojunction
2012	Organic electronics: Description of the geometric and electronic structure at organic-inorganic and organic-organic interfaces
2012	2, 6-Diacylnaphthalene-1, 8: 4, 5-bis (dicarboximides): synthesis, reduction potentials, and core extension
2012	Unification of trap-limited electron transport in semiconducting polymers
2012	Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra
2012	Donor–acceptor copolymers of relevance for organic photovoltaics: a theoretical investigation of the impact of chemical structure modifications on the electronic and optical …
2012	Zinc oxide as a model transparent conducting oxide: a theoretical and experimental study of the impact of hydroxylation, vacancies, interstitials, and extrinsic doping on the …
2012	Carbazole-based materials as hole-transport materials in OLEDs
2012	Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors
2012	Département des Matériaux et Procédés
2012	DFT methods for conjugated materials: From benchmarks to functionals
2012	MOLECULES: A THEORETICAL INVESTIGATION OF p-AMINO-p’
2012	Tuning delocalization in the radical cations of 1, 4-bis [4-(diarylamino) styryl] benzenes, 2, 5-bis [4-(diarylamino) styryl] thiophenes, and 2, 5-bis [4-(diarylamino) styryl …
2012	n‐Doping of Organic Electronic Materials Using Air‐Stable Organometallics: A Mechanistic Study of Reduction by Dimeric Sandwich Compounds
2012	Surface Modification of Indium‐Tin‐Oxide Via Self‐Assembly of a Donor‐Acceptor Complex: A Density Functional Theory Study
2012	Three-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Films
2012	Oriented Growth of Al2O3: ZnO Nanolaminates for Use as Electron‐Selective Electrodes in Inverted Polymer Solar Cells
2012	Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density …
2012	Closely stacked oligo (phenylene ethynylene) s: Effect of π-stacking on the electronic properties of conjugated chromophores
2012	Modelling the Al/Polythiophene Interface
2012	Synthesis, experimental and theoretical characterization, and field-effect transistor properties of a new class of dibenzothiophene derivatives: From linear to cyclic architectures
2012	Polymethine dyes for all-optical switching applications: a quantum-chemical characterization of counter-ion and aggregation effects on the third-order nonlinear optical response
2012	Electronic structure of carbazole-based phosphine oxides as ambipolar host materials for deep blue electrophosphorescence: a density functional theory study
2012	Synthetic principles directing charge transport in low-band-gap dithienosilole–benzothiadiazole copolymers
2012	Silver-decorated cylindrical nanopores: combining the third dimension with chemical enhancement for efficient trace chemical detection with SERS
2012	Recent advances in printable OLED materials and devices
2012	Use of X‐ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer‐fullerene bimolecular crystal
2012	Cover Picture: n‐Doping of Organic Electronic Materials Using Air‐Stable Organometallics: A Mechanistic Study of Reduction by Dimeric Sandwich Compounds (Chem. Eur. J. 46/2012)
2012	Synthesis and characterization of naphthalene diimide/diethynylbenzene copolymers
2012	Impact of electronic coupling, symmetry, and planarization on one-and two-photon properties of triarylamines with one, two, or three diarylboryl acceptors
2012	where Ae is a fixed" external" contribution to the Gap due to the G skeleton
2012	Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR
2012	Electronic structure of pi-conjugated polymers: Recent theoretical advances
2012	On the relationship between bond-length alternation and many-electron self-interaction error
2012	Thermal narrowing of the electronic bandwidths in organic molecular semiconductors: impact of the crystal thermal expansion
2012	A universal method to produce low–work function electrodes for organic electronics
2011	Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
2011	Quantum Mechanical Simulations of Organic Materials
2011	Design of efficient ambipolar host materials for organic blue electrophosphorescence: theoretical characterization of hosts based on carbazole derivatives
2011	Dithienopyrrole as a building block for small molecules and conjugated polymers: Comparison of electronic and optical properties to those of analogs based on bithiophene and …
2011	Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
2011	Ground-state electronic structure in charge-transfer complexes based on carbazole and diarylamine donors
2011	Efficient green and blue electrophosphorescent light-emitting diodes using a combination of solution-and vacuum-processed materials
2011	Benzothiadiazole-dithienopyrrole donor–acceptor–donor and acceptor–donor–acceptor triads: synthesis and optical, electrochemical, and charge-transport properties
2011	Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ): A Density Functional Theory Study
2011	An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices
2011	Solution-processed organic solar cells with power conversion efficiencies of 2.5% using benzothiadiazole/imide-based acceptors
2011	BASF SE 67056 Ludwigshafen Germany
2011	Dithienopyrrole–quinoxaline/pyridopyrazine donor–acceptor polymers: synthesis and electrochemical, optical, charge-transport, and photovoltaic properties
2011	Impact of the interfacial nanostructures on the electronic processes in organic solar cells
2011	High-efficiency blue-green electrophosphorescent light-emitting devices using a bis-sulfone as host in the emitting layer
2011	Steric control of the donor/acceptor interface: implications in organic photovoltaic charge generation
2011	Evaluating the performance of DFT functionals in assessing the interaction energy and ground-state charge transfer of donor/acceptor complexes: tetrathiafulvalene …
2011	Polymers with carbazole-oxadiazole side chains as ambipolar hosts for phosphorescent light-emitting diodes
2011	Electronic processes at organic− organic interfaces: Insight from modeling and implications for opto-electronic devices
2011	Organic solar cells: A description of the electronic structure at the donor-acceptor interface
2011	Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors
2011	Fullerene–carbene Lewis acid–base adducts
2011	Preface to the Chemistry of Materials Special Issue on π-Functional Materials
2011	The nature of singlet excitons in oligoacene molecular crystals
2011	Theoretical investigation of triscarbazole derivatives as host materials for blue electrophosphorescence: effects of topology
2011	Assembly and Characterization of Well Defined High Molecular Weight Poly (p-phenylene) Polymer Brushes
2011	A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells
2011	The interaction of charge carriers with lattice phonons in oligoacene crystals
2011	Hexaazatriphenylene (HAT) versus tri‐HAT: The bigger the better?
2011	A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic …
2011	Solution-processed molecular bis (naphthalene diimide) derivatives with high electron mobility
2011	Mono-and dicarbonyl-bridged tricyclic heterocyclic acceptors: synthesis and electronic properties
2010	Organic-inorganic and organic-organic interfaces in organic solar cells
2010	Molecular understanding of the electronic and optical processes in organic solar cells: The challenges
2010	Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene
2010	Radical molecular wires
2010	Thiophene-rich fused-aromatic thienopyrazine acceptor for donor–acceptor low band-gap polymers for OTFT and polymer solar cell applications
2010	Theoretical study of the surface modification of indium tin oxide with trifluorophenyl phosphonic acid molecules: impact of coverage density and binding geometry
2010	Using End Groups to Tune the Linear and Nonlinear Optical Properties of Bis (dioxaborine)‐Terminated Polymethine Dyes
2010	Effect of absorption coefficient on the performance of organic photovoltaics based on vinylene linked copolymers
2010	Dithienopyrrole-based donor–acceptor copolymers: low band-gap materials for charge transport, photovoltaics and electrochromism
2010	Phosphine oxide derivatives as hosts for blue phosphors: A joint theoretical and experimental study of their electronic structure
2010	Comparison of Thiophene–Pyrrole Oligomers with Oligothiophenes: A Joint Experimental and Theoretical Investigation of Their Structural and Spectroscopic Properties
2010	Regiochemistry of poly (3-hexylthiophene): Synthesis and investigation of a conducting polymer
2010	Charge-transfer localization in molecularly doped thiophene-based donor polymers
2010	Electronic Properties of the 2,6-Diiododithieno[3,2-b:2′,3′-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study
2010	A Molybdenum Dithiolene Complex as p-Dopant for Hole-Transport Materials: A Multitechnique Experimental and Theoretical Investigation
2010	Tuning the charge-transport parameters of perylene diimide single crystals via end and/or core functionalization: a density functional theory investigation
2010	Influence of the alkyl wide-chain length on the packing of poly (2, 5-bis (3-alkyl thiophene-2-yl) thieno [3, 2-b] thiophene)(PBTTT) studied using molecular simulations
2010	Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes
2010	Transition from tunneling to hopping transport in long, conjugated oligo-imine wires connected to metals
2010	Charge transport in organic semiconductors: A multiscale modelling
2010	Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals
2010	Influence of structural dynamics on polarization energies in anthracene single crystals
2010	On the interface dipole at the pentacene− fullerene heterojunction: a Theoretical Study
2010	Quantum chemical modeling of electron transfer in amorphous organic films
2010	Tuning carrier injection barriers by self-assembled monolayers–a theoretical view
2010	An Error and Efficiency Analysis of Approximations to Møller− Plesset Perturbation Theory
2010	Electronic and geometric structure of conducting oxide/organic interfaces in organic solar cells
2010	Design of polymethine dyes with large third-order optical nonlinearities and loss figures of merit
2010	Theoretical Characterization of Charge Transport in One‐Dimensional Collinear Arrays of Organic Conjugated Molecules
2010	Cyanine dyes with exceptional third-order nonlinear optical figures-of-merit for all-optical switching
2010	Electronic and Optical Properties of 4H-Cyclopenta[2,1-b:3,4-b′]bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and …
2010	Torsion potential in polydiacetylene: Accurate computations on oligomers extrapolated to the polymer limit
2010	Tuning the optoelectronic properties of vinylene-linked donor− acceptor copolymers for organic photovoltaics
2010	Radical molecular wires: doping on the single-molecule level
2009	Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl) benzothiazole
2009	Organic photovoltaics
2009	Intramolecular electron transfer in two-and three-center mixed-valence triarylamines
2009	Electronic structure of self-assembled (fluoro) methylthiol monolayers on the Au (1 1 1) surface: Impact of fluorination and coverage density
2009	Synthesis and two-photon spectrum of a bis (porphyrin)-substituted squaraine
2009	Energy Environ
2009	Molecular design for improved photovoltaic efficiency: band gap and absorption coefficient engineering
2009	Electronic structure and charge-transport parameters of functionalized tetracene crystals: impact of partial fluorination and alkyl or alkoxy derivatization
2009	Excitons surf along conjugated polymer chains
2009	Doping molecular wires
2009	Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: naphthalene as a case study
2009	Modification of the surface properties of indium tin oxide with benzylphosphonic acids: A joint experimental and theoretical study
2009	Non-traditional cyanines: Candidate materials for all-optical signal processing applications
2009	Neutral Radicals in Molecular Electronics: A Theoretical View
2009	Porphyrin dimers: A theoretical understanding of the impact of electronic coupling strength on the two-photon absorption properties
2009	Energy Environ. Sci. 2 (3), 251–261 (2009)
2009	Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry
2009	Electronic, optical and interfacial properties of pi-conjugated materials
2009	Dipolar second-order nonlinear optical chromophores containing ferrocene, octamethylferrocene, and ruthenocene donors and strong π-acceptors: crystal structures and comparison …
2009	Interfacial electronic properties in functional polymers for energy conversion
2009	Impact of perfluorination on the charge-transport parameters of oligoacene crystals
2009	A spray-processable, low bandgap, and ambipolar donor− acceptor conjugated polymer
2009	Simulation of organic-inorganic interfaces: The case of self-assembled monolayers on metal oxides in organic opto-electronic devices
2009	Photophysical properties of an alkyne-bridged bis (zinc porphyrin)− perylene bis (dicarboximide) derivative
2009	Inside Cover: Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene (ChemPhysChem 13/2009)
2009	Synthesis, spectroscopy, nonlinear optics, and theoretical investigations of thienylethynyl octopoles with a tunable core
2009	Norbornene-Based Copolymers Containing Platinum Complexes and Bis (carbazolyl) benzene Groups in Their Side-Chains
2009	Molecular understanding of organic solar cells: the challenges
2009	Intramolecular electron-transfer rates in mixed-valence triarylamines: measurement by variable-temperature ESR spectroscopy and comparison with optical data
2009	Electronic structure of the pentacene–gold interface: A density-functional theory study
2009	Synthesis of acenaphthyl and phenanthrene based fused-aromatic thienopyrazine co-polymers for photovoltaic and thin film transistor applications
2009	A new class of cyanine-like dyes with large bond-length alternation
2009	Triplet excimer formation in platinum-based phosphors: A theoretical study of the roles of pt− pt bimetallic interactions and interligand π− π interactions
2009	Charge transport in oligo phenylene and phenylene–thiophene nanofibers
2009	Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers
2009	Norton JE Cornil J. Coropceanu V
2009	Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene
2008	Electron-phonon coupling in naphthalene crystal
2008	Analysis of charge transport path ways in disordered organic conductors
2008	Cyclometallated Pt (II) and Pd (II) complexes with a trithiacrown ligand
2008	The interface energetics of self-assembled monolayers on metals
2008	Quantum-chemical approach to electronic coupling: Application to charge separation and charge recombination pathways in a model molecular donor− acceptor system for organic …
2008	On the electronic structure of {pi}-conjugated self-assembled monolayers
2008	How to construct efficient acceptor groups: Competing inductive and resonance contributions in heterocyclic acceptors
2008	Electronic and vibronic interactions at weakly bound organic interfaces: The case of pentacene on graphite
2008	Simulations of the emission spectra of fac-tris (2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman–Kluk semiclassical initial value representation method
2008	6 Geometric and Electronic Structure and Optical Response of Oligo-and Polythiophenes: Relation to Their Use in Electro-optic and Photonic Devices
2008	Understanding the electronic properties of metal/organic interfaces: the case of strong electron acceptors on coinage metals
2008	Materials Research Society Announces Inaugural Class of MRS Fellows
2008	Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films
2008	Charge transfer processes between metal surfaces and strong electron donor and acceptor molecules
2008	Electronic and Vibronic Contributions to Two‐Photon Absorption in Donor–Acceptor–Donor Squaraine Chromophores
2008	Optimizing organic photovoltaics using tailored heterojunctions: A photoinduced absorption study of oligothiophenes with low band gaps
2008	Odd− Even Effects in Self-Assembled Monolayers of ω-(Biphenyl-4-yl) alkanethiols: A First-Principles Study
2008	Theoretical characterization of titanyl phthalocyanine as ap-type organic semiconductor: Short intermolecular π‐π interactions yield large electronic couplings and hole …
2008	Polarization energies in oligoacene semiconductor crystals
2008	Modeling Electron and Hole Transport in Fluoroarene‐Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties
2008	Electronic evolution of poly (3, 4-ethylenedioxythiophene)(PEDOT): From the isolated chain to the pristine and heavily doped crystals
2008	Simulating charge transport in tris (8-hydroxyquinoline) aluminium (Alq 3)
2008	Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation
2008	Fluorenyl-substituted silole molecules: geometric, electronic, optical, and device properties
2008	Electronic structure and properties dithienothiophene and dithienopyrrole containing materials
2008	First-principles study of the geometric and electronic structure of Au 13 clusters: Importance of the prism motif
2008	A theoretical view on self-assembled monolayers in organic electronic devices
2008	COLL 364-Electronic structure of metal/organic and organic/organic interfaces
2008	PHYS 612-Matching-pursuit split-operator Fourier-transform simulations of excited state intramolecular proton transfer in 2-(2-hydroxyphenyl)-benzothiazole
2008	The path to predicting charge-carrier mobilities in organic semiconductors: Description of the charge transport parameters
2008	Trends in electron-vibration and electronic interactions in bis (dimethylamino) mixed-valence systems: a joint experimental and theoretical investigation
2008	Charge-Transport Properties of para-Hexaphenylene Nanofibers
2008	Charge-transport properties of the 1, 4-diiodobenzene crystal: A quantum-mechanical study
2008	Order of Magnitude Effects of Thiazole Regioisomerism on the Near‐IR Two‐Photon Cross‐Sections of Dipolar Chromophores
2008	Theoretical characterization of the indium tin oxide surface and of its binding sites for adsorption of phosphonic acid monolayers
2008	Ab initio Evaluation of the Charge-Transfer Integrals and Band Structures of Phenanthroline-based Molecular Crystals
2007	ORGN 215-Spectroscopic characterization of bis (di (alkoxyphenyl) amine) s with thiophene-based bridges and their radical cations
2007	Electron-phonon coupling in organic semiconductors: A DFT-based approach
2007	Self-Assembled Monolayers on Noble Metals: A Theoretical View on the Interfacial Electronic Structure
2007	Charge transport in conjugated polymers: Thirty years of progress in theoretical description
2007	Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods
2007	Materials for multiphoton 3D microfabrication
2007	Materials for
2007	Orthometallated thiacrown complexes of PtII and PdII: Electronic structure insights through DFT calculations, electronic spectroscopy, electrochemistry, and X-ray crystal …
2007	Efficient acceptor groups for NLO chromophores: competing inductive and resonance contributions in heterocyclic acceptors derived from 2-dicyanomethylidene-3-cyano-4, 5, 5 …
2007	On the Transport, Optical, and Self-Assembly Properties of pi-Conjugated Materials: A Combined Theoretical/Experimental Insight
2007	PHYS 677-Charge and energy transfer in functional molecular materials
2007	Molecular modeling simulations of the morphology of polyphenylene dendrimers
2007	Cooperative CH center dot center dot center dot pi interactions in the crystal structure of 2, 5-di (3-biphenyl)-1, 1-dimethyl-3, 4-diphenyl-silole and its effect on its …
2007	Ambipolar transport in organic conjugated materials
2007	Charge transport in organic semiconductors (vol 107, pg 926, 2007)
2007	Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface
2007	Excited State Intramolecular Proton Transfer in 2-(2 ‘-Arylsulfonamidophenyl) benzimidazole Derivatives: Insights into the Origin of Donor Substituent-Induced Emission Energy …
2007	Charge-Transport Parameters in Molecular Organic Semiconductors.
2007	Tailored heterojunctions for efficient thin-film organic solar cells: a photoinduced absorption study
2007	Intersystem crossing processes in nonplanar aromatic heterocyclic molecules
2007	Electronic and geometric structure of F4TCNQ onCu (111): A joint experimental and theoretical study
2007	Photoelectron spectroscopic study of the electronic band structure of polyfluorene and fluorene-arylamine copolymers at interfaces
2007	Charge transport parameters of the pentathienoacene crystal
2007	Organic Semiconductors: A Molecular Picture of the Charge-Transport and Energy-Transport Processes.
2007	Odd-even effects in self-assembled monolayers of alkane-biphenylthiols
2007	First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors
2007	Charge transport in organic semiconductors
2007	Cooperative CH⊙⊙⊙ π Interactions in the Crystal Structure of 2, 5-Di (3-biphenyl)-1, 1-dimethyl-3, 4-diphenyl-silole and Its Effect on Its Electronic Properties
2007	Adsorption of F4TCNQ on Cu (111): a combined experimental and theoretical study
2007	High two-photon cross-sections in bis (diarylaminostyryl) chromophores with electron-rich heterocycle and bis (heterocycle) vinylene bridges
2007	Charge rearrangements at the metall/organic interface: F4TCNQ on Cu (111)
2007	Efficient thin film organic solar cells containing low band gap oligothiophenes with tailored heterojunction level alignment
2007	Bis [bis‐(4‐alkoxyphenyl) amino] Derivatives of Dithienylethene, Bithiophene, Dithienothiophene and Dithienopyrrole: Palladium‐Catalysed Synthesis and Highly Delocalised …
2007	Design of emission ratiometric metal-ion sensors with enhanced two-photon cross section and brightness
2007	Electronic and vibrational properties of nickel sulfides from first principles
2007	Metal-Organic Interfaces: Self-Assembled Monolayers of Conjugated Molecules on Noble Metals as Prototypical Examples
2007	Toward control of the metal− organic interfacial electronic structure in molecular electronics: A first-principles study on self-assembled monolayers of π-conjugated molecules …
2007	Control of luminescence in conjugated polymers through control of chain microstructure
2007	Theoretical aspects of charge transport in organic semiconductors: a molecular perspective
2007	Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies
2007	Synthesis, ionisation potentials and electron affinities of hexaazatrinaphthylene derivatives
2007	The Role of Self-assembled Monolayers for Molecular Electronics
2007	Two-photon absorption in quadrupolar bis (acceptor)-terminated chromophores with electron-rich bis (heterocycle) vinylene bridges
2006	Structure-property relationships for multi-photon absorption: A quantum-chemical study
2006	Charge-transport properties of conjugated oligomers and polymers: Evolution of electronic coupling
2006	Isolation and crystal structures of two singlet bis (triarylamine) dications with nonquinoidal geometries
2006	Chromophores in phenylenevinylene-based conjugated polymers: Role of conformational kinks and chemical defects
2006	Towards tunable interactions between conjugated molecules and metal surfaces in self-assembled monolayers: A theoretical perspective
2006	Tuning molecular level alignment and work function modification through self-assembled monolayers on noble metals: theoretical perspectives
2006	Electronic Structure: Electronic States of Polymers and Organic Materials
2006	Computational study of 3, 4-alkylenedioxythiophene derivatives: Influence of structural conformations on the electronic and optical properties
2006	Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors
2006	Synthesis, X-ray, spectroelectrochemical, and theoretical studies of a tricyanovinyl-capped quaterthiophene: A correlation of semiconductor performance with physical properties
2006	Molecular Origin of the Temperature‐Dependent Energy Migration in a Rigid‐Rod Ladder‐Phenylene Molecular Host
2006	Structures and optical properties of bis (triarylamine) mono-and dications with arylene-vinylene bridges
2006	Excited-state properties and emission spectra of nonplanar heterocyclic helicenes
2006	Probing delocalization in metal-acetylide systems: Pt-bridged metal-organic mixed-valence species
2006	Intra- and Intermolecular Proton Transfer in 1H(2H)-1,2,3-Triazole Based Systems
2006	Pathways for resonant energy transfer in oligo (phenylenevinylene)–fullerene dyads: An atomistic model
2006	Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores
2006	Controlling molecular level alignment and interface dipoles in self-assembled monolayers on noble metals: A theoretical study
2006	Bis (triarylamine) mono-and dications with arylene-vinylene bridges: Structures, electron transfer, and nonlinear optical properties
2006	Stretching and breaking of a molecular junction
2006	A polarized response
2006	Charge-Separation and Exciton-Migration Processes in Organic Semiconductors for Solar Cell Applications: A Molecular Viewpoint
2006	Molecular n‐type doping of 1, 4, 5, 8‐naphthalene tetracarboxylic dianhydride by pyronin B studied using direct and inverse photoelectron spectroscopies
2006	Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: -Conjugated Thiols on Gold
2006	Influence of molecular parameters on the interface electronics in conjugated SAMs–a theoretical study
2006	Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study
2006	Bipolar silole molecular glasses for high-performance organic single-layer light-emitting diodes
2006	Pyrroline chromophores for electro-optics
2006	Fused oligothiophenes as charge transport material
2006	A new class of mixed-valence systems with orbitally degenerate organic redox centers. Examples based on hexa-rhenium molecular prisms
2006	Probing charge transport in π-stacked fluorene-based systems
2006	Transient absorption spectroscopy and quantum-chemical studies of matrix-isolated perylene derivatives
2006	Condensed Matter: Electronic Properties, etc.-Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: p-Conjugated Thiols on Gold
2006	Understanding the Interfacial Electronic Structure in Self-Assembled Monolayers
2006	Self–assembled monolayers on noble metals: Understanding and controlling molecular level alignment and work-function modifications
2006	Vibronic coupling in the ground and excited states of the oligoacene cations: A systematic density functional study
2006	Extended squaraine dyes with large two-photon absorption cross-sections
2006	Quantum-chemical investigation of second-order nonlinear optical chromophores: Comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors
2006	Vibronic coupling in the ground and excited states of oligoacene cations
2006	The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach
2006	Theoretical Investigation of Chemical Defects in Polyfluorene Based Organic Semiconductors
2006	Interfacial Electronic Structure in Self-Assembled Monolayers of Conjugated Molecules on Noble Metals
2006	Charge hopping in organic semiconductors: Influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks
2006	Tuning the properties organic/metal interfaces–a theoretical perspective
2006	Tuning the properties of interfaces between organic semiconductors and noble metals–a theoretical perspective
2006	Self-assembled monolayers of conjugated molecules on metal surfaces: A theoretical perspective
2006	Vibronic coupling in organic semiconductors: the case of fused polycyclic benzene–thiophene structures
2006	Investigation of the morphology and electronic properties of small gold clusters and the impact of different organic ligands
2006	Comparative studies of the geometric and electronic properties of 1, 1-disubstituted-2, 3, 4, 5-tetraphenylsiloles and 1, 1, 2, 2-tetramethyl-3, 4, 5, 6-tetraphenyl-1, 2-disila …
2006	N-and P-channel transport behavior in thin film transistors based on tricyanovinyl-capped oligothiophenes
2006	PMSE 358-Highly sensitive photoimaging materials based on nonlinear organic reactions of base-amplifying silicone resins
2006	Magnus' Green Salt Revisited: Impact of Platinum–Platinum Interactions on Electronic Structure and Carrier Mobilities
2005	Synthesis, spectra and structure of bis (diarylamine) s with electron-rich heterocyclic bridge groups
2005	Design of π-conjugated organic materials for one-dimensional energy transport in nanochannels
2005	Exciton migration in rigid-rod conjugated polymers: an improved Förster model
2005	Tuning the interaction between self assembled monolayers and metallic systems: a theoretical study
2005	Colorless molecular dopants for low-operating-voltage nematic liquid crystals
2005	Transport properties in the rubrene crystal: electronic coupling and vibrational reorganization energy
2005	Importance of the long-range contributions in a polymer computation
2005	Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment
2005	Charge‐recombination processes in oligomer‐and polymer‐based light‐emitting diodes: A molecular picture
2005	Shallow trap states in pentacene thin films from molecular sliding
2005	Influence of molecular conformation on organic/metal interface energetics
2005	Ultrafast transient absorption spectroscopy of matrix-isolated perylene-related molecules
2005	Electronic coupling in tetraanisylarylenediamine mixed-valence systems: the interplay between bridge energy and geometric factors
2005	Molecular dynamics simulations of nanocomposites based on poly (ε-caprolactone) grafted on montmorillonite clay
2005	Two-photon absorption at telecommunications wavelengths in a dipolar chromophore with a pyrrole auxiliary donor and thiazole auxiliary acceptor
2005	Limitations of the Förster Description of Singlet Exciton Migration: The Illustrative Example of Energy Transfer to Ketonic Defects in Ladder‐type Poly (para‐phenylenes)
2005	Impact of the computational method on the geometric and electronic properties of oligo (phenylene vinylene) radical cations
2005	Electron affinities of 1, 1-diaryl-2, 3, 4, 5-tetraphenylsiloles: direct measurements and comparison with experimental and theoretical estimates
2005	Intervalence Transitions in the Mixed-Valence Monocations of Bis (triarylamines) Linked with Vinylene and Phenylene− Vinylene Bridges
2005	Polymers and Organic Materials, Electronic States of
2005	Vibronic interactions in benzene-thiophene organic semiconductors
2005	Effective conjugation and Raman intensities in oligo(para-phenylene)s: A microscopic view from first-principles calculations
2005	Comment on ‘Polaron formation and symmetry breaking’by L. Zuppiroli et al.[Chem. Phys. Lett. 374 (2003) 7]
2005	A mixed-valence bis (diarylamino) stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues
2005	Aromatic amines: a comparison of electron-donor strengths
2005	Borderline class II/III ligand-centered mixed valency in a porphyrinic molecular rectangle
2005	Electronic structure of organic photovoltaic materials: modeling of exciton-dissociation and charge-recombination processes
2005	Modelling and Application of Energy-transfer Processes in-conjugated Materials for Optoelectronic Devices
2005	Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles
2005	The conformation of amine-and amide-terminated poly (propylene imine) dendrimers as investigated by molecular simulation methods
2005	High charge-carrier mobility in an amorphous hexaazatrinaphthylene derivative
2005	Electronic properties of silole-based organic semiconductors (vol 121, pg 9031, 2004)
2005	Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s
2004	Charge-transfer states and white emission in organic light-emitting diodes: a theoretical investigation
2004	Electrons Are Transported through Phenylene− Ethynylene Oligomer Monolayers via Localized Molecular Orbitals
2004	Singlet-triplet splitting of geminate electron-hole pairs in conjugated polymers
2004	Characterization of the molecular parameters determining charge transport in anthradithiophene
2004	Single electron transistor with a single conjugated molecule
2004	A multimode analysis of the gas-phase photoelectron spectra in oligoacenes
2004	Two‐Photon Absorption in Linear Bis‐dioxaborine Compounds—The Impact of Correlation‐Induced Oscillator‐Strength Redistribution
2004	Atomic force microscopy study of comb-like vs. arborescent graft copolymers in thin films
2004	Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study
2004	Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture
2004	Quantum‐chemical design of host materials for full‐color triplet emission
2004	Delocalization in Platinum− Alkynyl Systems: A Metal-Bridged Organic Mixed-Valence Compound
2004	da Silva, ABF, 223 Deriabina, A., 123 Djimant, LN, 123 Dkhissi, A., 195 Domingo, LR, 45
2004	Limitations of essential-state models for the description of two-photon absorption processes: The example of bis (dioxaborine)-substituted chromophores
2004	Scanduicci de Freitas, P.; Forster, M.; Scherf, U
2004	Ketonic defects in ladder-type poly (p-phenylene) s
2004	616. TE Youssef, S. O'Flaherty, W. Blau, M. Hanack. Phthalocyaninatoindium (III) acetylacetonates for nonlinear optics. European Journal of Organic Chemistry 2004,(1), 101-108.
2004	Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure− property relationships
2004	Chain‐Length Dependence of Singlet and Triplet Exciton Formation Rates in Organic Light‐Emitting Diodes
2004	Hexaazatriisothianaphthenes: new electron-transport mesogens?
2004	Chain-length dependence of singlet and triplet formation rates in organic light-emitting diodes.
2004	The effects of sulfon on the structural and optical properties in the low-bandgap conjugated polymer poly (3, 4-ethylenedioxythiophene)
2004	Joint Theoretical and Experimental Characterization of the Structural and Electronic Properties of Poly(dioctylfluorene-alt-N-butylphenyl diphenylamine)
2004	Electronic couplings in organic mixed-valence compounds: the contribution of photoelectron spectroscopy
2004	Electrodeposition of mixed adherent thin films of poly (ethyl acrylate) and polyacrylonitrile onto nickel
2004	Optical properties of singly charged conjugated oligomers: A coupled-cluster equation of motion study
2004	Temperature-dependent energy migration in conjugated organic materials: Role of soft vibration modes
2004	Organic thin film transistors based on N-alkyl perylene diimides: charge transport kinetics as a function of gate voltage and temperature
2004	Molecular hosts for triplet emission in light emitting diodes: A quantum-chemical study
2004	Photophysical properties of ruthenium (II) polyazaaromatic compounds: A theoretical insight
2004	Preparation and characterization of π-stacking quinodimethane oligothiophenes. Predicting semiconductor behavior and bandwidths from crystal structures and molecular orbital …
2004	Nanocomposite Materials and Microstructured Devices for Optical Limiting and Switching and Photovoltaic Applications
2004	Pathways for singlet excitation transfer in conjugated polymers
2004	Theoretical Characterization and Design of End‐Substituted Distyrylbenzenes as Excitation Shuttles in One‐Dimensional Channels
2004	Introduction to organic thin film transistor and design of n-channel organic semiconductor
2004	Correlation between the microscopic morphology and the solid-state photoluminescence properties in fluorene-based polymers and copolymers
2004	Influence of contact geometry and molecular derivatization on the interfacial interactions between gold and conjugated wires
2004	Resonant enhancement of two-photon absorption in substituted fluorene molecules
2004	Electronic properties of silole-based organic semiconductors
2004	Excited-state localization effects in alternating meta-and para-linked poly (phenylene-vinylene) s
2004	Organic light-emitting diodes based on arylamine molecules and polymers with a fluorene core
2004	Suppression of the Keto‐Emission in Polyfluorene Light‐Emitting Diodes: Experiments and Models
2004	1, 3, 6, 8‐Tetraphenylpyrene derivatives: Towards fluorescent liquid‐crystalline columns?
2004	Two‐photon absorption in quadrupolar π‐conjugated molecules: influence of the nature of the conjugated bridge and the donor–acceptor separation
2004	Organic semi-conducting architectures for supramolecular electronics
2004	Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor− acceptor− donor distyrylbenzenes
2004	Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study
2004	Molecular dynamics simulations of intercalated poly (ε-caprolactone)-montmorillonite clay nanocomposites
2004	Effects of extending conjugation length on the two-photon absorption spectra of fluorene molecules
2004	Vibronic coupling in the ground and excited states of the naphthalene cation
2003	Bis (dioxaborine) compounds with large two-photon cross sections, and their use in the photodeposition of silver
2003	Iron-polyaniline interfaces: Implications for corrosion protection
2003	Conjugated polymer surfaces and interfaces: electronic and chemical structure of interfaces for polymer light emitting devices
2003	Excited state localization, red-shifted emission and energy transfer processes involving chemical defects in poly-fluorene based materials
2003	The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers
2003	Assessment of the reliability of the Perdew–Burke–Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules
2003	Supramolecular organization in block copolymers containing a conjugated segment: a joint AFM/molecular modeling study
2003	Les matériaux semi-conducteurs organiques: Aspects fondamentaux des mécanismes de transport
2003	Charge Transport and Charge Recombination Processes in Organic Semiconductors
2003	Density functional theory and Hartree–Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers
2003	Molecular fluorescence lifetime fluctuations: on the possible role of conformational effects
2003	Effect of substitution on the hole mobility of bis (diarylamino) biphenyl derivatives doped in poly (styrene)
2003	Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers
2003	Charge-transfer transitions in triarylamine mixed-valence systems: the effect of temperature
2003	Single-electron transistor of a single organic molecule with access to several redox states
2003	On the polarization of the green emission of polyfluorenes
2003	Energy transfer in π-conjugated polymers: Interchain vs. intrachain processes in polyindenofluorene
2003	Oligothiophene radical cations: polaron structure in hybrid DFT and MP2 calculations
2003	Two-Photon Absorption in Dioxaborine Substituted Materials–a Combined Theoretical and Experimental Study
2003	Theoretical investigation of the origin of negative differential resistance in substituted phenylene ethynylene oligomers
2003	Effect of an external electric field on the charge transport parameters in organic molecular semiconductors
2003	Two-photon absorption and mixed-valence properties of dioxaborine derivatives
2003	Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization
2003	Quantum chemistry as a tool for the study of electronic and optical processes in organic semiconductors
2003	Pathways for photoinduced charge separation in DNA hairpins
2003	Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation
2003	Design of materials with enhanced two-photon absorption properties–influence of ground-state polarization, charge-transfer distance and nature of the conjugated backbone
2003	Nondegenerate two-photon and excited state absorption spectroscopy of organics
2003	Polaron pair versus bipolaron on oligothiophene chains: A theoretical study of the singlet and triplet states
2003	Design of Novel Organic Materials with Enhanced Two-Photon Absorption Properties
2003	One and Two-Dimensional Semiconducting Nanostructures Self-Assembly of Conjugated Oligomers
2003	Discrete Oligo-phenylene-vinylene-derivatives
2003	Origin of high second-and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: the remarkable role of polarized aromatic groups
2003	Nondegenerate two-photon absorption: Experiment and theory
2003	Theoretical Investigation of the Spin‐dependent Exciton Formation Rates in Polymeric Light‐emitting Diodes
2003	2, 7‐Bis (diarylamino)‐9, 9‐dimethylfluorenes as Hole‐Transport Materials for Organic Light‐Emitting Diodes
2003	An anionic organic mixed-valence system with a remarkably well-resolved vibrational structure in its intervalence band
2003	Published on web 11/21/2003 origin of high second-and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: The remarkable role of polarized …
2003	Absorption and emission in quaterthienyl thin films
2003	Revealing competitive Förster-type resonance energy-transfer pathways in single bichromophoric molecules
2003	Modeling energy transfer processes in conjugated polymers–the role of chemical defects
2003	Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation
2003	Alternating Oligo(p-phenylene vinylene)−Perylene Bisimide Copolymers: Synthesis, Photophysics, and Photovoltaic Properties of a New Class of Donor …
2003	Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics
2003	Molecular dynamics study of ε-caprolactone intercalated in Wyoming sodium montmorillonite
2002	Green emission from poly (fluorene) s: The role of oxidation
2002	Influence of dopant on the electronic structure of spiro-oligophenyl-based disordered organic semiconductors
2002	The vibrational reorganization energy in pentacene: molecular influences on charge transport
2002	Characterization of the interface dipole at organic/metal interfaces
2002	Synthesis of Materials for the Study of Energy Transfer Between Chromophores
2002	Impact of conformation on the dipole moment of bis-triarylamine derivatives
2002	Conjugated polymer chains self-assembly: a new method to generate (semi)-conducting nanowires?
2002	Photophysics of even-parity excited states in polymeric semiconductors
2002	Symmetry anomaly in disubstituted benzenes
2002	Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight
2002	Characterization of the charge transport and energy transfer processes in organic semiconductors
2002	Synthesis and Characterization of Novel para- and meta-Phenylenevinylene Derivatives: Fine Tuning of the Electronic and Optical Properties of Conjugated …
2002	Resonant tunnelling diodes based on molecular wires incorporating saturated spacers: a quantum-chemical study
2002	Interchain vs. intrachain energy transfer in acceptor-capped conjugated polymers
2002	Characterization of the energy and charge transfer processes in Pi-conjugated semiconducting oligomers and polymers.
2002	Negative differential resistance in phenylene ethynylene oligomers
2002	Manifestation of the double-exchange interaction in the Mössbauer spectrum of mixed-valence systems
2002	High levels of alkali-metal storage in thin films of hexa-peri- hexabenzocoronene
2002	Effect of aryl substitution on the hole mobility of bis-diarylaminobiphenyl-doped polymer composites
2002	Alan J. Heeger, Alan G. MacDiarmid, and Hideki Shirakawa-Tribute
2002	Role of dimensionality on the two‐photon absorption response of conjugated molecules: the case of octupolar compounds
2002	Relationship between electronic structure and nonlinear optical activity of push-pull polyenes: Step towards a quantitative treatment
2002	Transfert d'électrons: des polymères conducteurs d'électricité aux diodes organiques électroluminescentes ou une avalanche de Prix Nobel
2002	Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study
2002	Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport
2002	Electronic structure and optical properties of mixed phenylene vinylene/phenylene ethynylene conjugated oligomers
2002	Coupled-cluster approach for studying the singlet and triplet exciton formation rates in conjugated polymer led’s
2002	Optical and Redox Properties of a Series of 3, 4‐Ethylenedioxythiophene Oligomers
2002	Influence of the degree of conjugation on excited state lifetimes in phenylene-based materials
2002	The two-photon absorption (TPA) of octupolar molecules is investigated in a combined experimental and theoretical study that highlights the roles of symmetry and dimensionality …
2002	Ecoffet, C. 313 Edleman, NL 29 Egelhaaf, H.-J. 221 Emam-Ismail, M. 151
2002	Scandiucci de Freitas, P.; Scherf, U.; List
2002	Photorefractive Polymers with Non‐Destructive Readout
2002	Organic electronics and photonics
2002	Hole Mobility in Substituted N, N'-bis-(m-tolyl)-N, N'-diphenyl-1, 1'-biphenyl-4, 4'-diamine (TPD) Derivatives Doped into Poly (styrene)
2002	Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly (3, 4-ethylenedioxythiophene)
2002	Ultrafast photoexcitation dynamics in a ladder-type oligophenyl
2002	Réservoir en eau des sols forestiers tempérés: spécificité et difficultés d'évaluation
2002	Charge transport in discotic liquid crystals: A molecular scale description
2002	Hole-and electron-vibrational couplings in oligoacene crystals: intramolecular contributions
2002	Tuning the two-photon absorption response of quadrupolar organic molecules
2002	Dynamic force microscopy analysis of block copolymers: beyond imaging the morphology
2002	Electronic structure of poly (9, 9-dioctylfluorene) in the pristine and reduced state
2002	One-and two-photon spectroscopy of donor− acceptor− donor distyrylbenzene derivatives: effect of cyano substitution and distortion from planarity
2002	Resonant Tunneling Processes along Conjugated Molecular Wires: A Quantum‐Chemical Description
2001	Effect of Ion Coordination on the Conformational and Electronic Structure of 3, 4‐Bis (alkylthio) thiophenes
2001	Interfacial chemistry of and LiF with reactive metals
2001	Organization of conjugated polymer materials via block copolymer self-assembly
2001	A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential
2001	Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study
2001	Electrochemical strategies for the strengthening of polymer− metal interfaces
2001	Experimental and theoretical studies of the anisotropical complex dielectric constant of highly stretch-oriented poly (p-phenylene-vinylene)
2001	Photorefractive properties and applications of polymer composites and fully functionalized polymethacrylates
2001	Singlet and triplet exciton formation rates in conjugated polymer LEDs
2001	Interchain interactions in π-conjugated oligomers and polymers: a primer
2001	Charge transport in conjugated materials: insight from quantum chemical calculations
2001	Interpretation of finite-field molecular cubic polarizability via real-space contributions: application to π-conjugated oligomers
2001	Electronic structure of pristine and sodium doped poly(p-pyridine)
2001	Electronic structure of conjugated oligomers and polymers: From solitons to excitons.
2001	Electronic structure of the pentacene single crystal: relation to transport properties
2001	Full-electrochemical preparation of conducting/insulating binary polymer films
2001	Negative differential resistance behavior in conjugated molecular wires incorporating spacers: A quantum-chemical description
2001	On the luminescence efficiency of polymer light-emitting diodes: a quantum-chemical investigation
2001	Surface organization of hyperbranched polymer molecules, as studied by atomic force microscopy
2001	Understanding the initial stages of polymer grafting on metals: a photoelectron spectroscopy study of acrylonitrile adsorption on transition metal surfaces
2001	PHYSICAL CHEMISTRY OF MATERIALS: FROM NANOPARTICLES TO MACROMOLECULES-A Joint Experimental and Theoretical Study of the Infrared Spectra of 2-Methyl-4-nitroaniline Crystals …
2001	Phase‐separated microstructures in “all‐acrylic” thermoplastic elastomers
2001	SPM Studies on Polymer Ultrathin Films and Molecular Layers-17 Surface Organization of Hyperbranched Polymer Molecules, as Studied by Atomic Force Microscopy
2001	Applications of molecules with large two-photon absorption cross sections to microfabrication.
2001	Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives
2001	Optical properties of highly oriented poly (p-phenylene-vinylene)
2001	Quantum-chemical design of two-photon absorbing organic chromophores
2001	Spin− orbit coupling and intersystem crossing in conjugated polymers: a configuration interaction description
2001	A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly (tetrafluoroethylene) substrates
2001	Interchain interactions in organic π‐conjugated materials: impact on electronic structure, optical response, and charge transport
2001	Jérôme Cornil, Donizetti dos Santos, and Roberto Lazzaroni
2001	PHYSICAL CHEMISTRY OF SURFACES AND INTERFACES-Scaling Aspects of the Kinetics of Thermally Induced Phase Separation in Bisphenol A Polycarbonate/Poly (methyl methacrylate) Blends
2001	Electronic structure of π-conjugated oligomers and polymers: a quantum–chemical approach to transport properties
2001	Theoretical investigation of the origin of the large non-linear optical response in acceptor-substituted carotenoids
2001	A theoretical insight into organic interfaces in electro-optic devices
2001	Optical signature of delocalized polarons in conjugated polymers
2001	MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Spin-Orbit Coupling and Intersystem Crossing in Conjugated Polymers: A Configuration Interaction Description
2001	MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Joint Experimental and Theoretical Characterization of the Electronic Structure of 4, 4'-Bis (Nm-tolyl-N …
2001	Optical properties of meta-para poly (phenylenevinylenes)
2001	Morphology and mechanical properties of poly (methylmethacrylate)-b-poly (alkylacrylate)-b-poly (methylmethacrylate)
2001	L117–L119 (2007)
2001	Scaling aspects of the kinetics of thermally induced phase separation in bisphenol A polycarbonate/poly (methyl methacrylate) blends
2001	Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains
2000	The influence of the counterion on the electronic structure in doped phenylene-based materials
2000	Structure− property relationships for two-photon absorbing chromophores: bis-donor diphenylpolyene and bis (styryl) benzene derivatives
2000	Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Structure, morphology, and optical properties of highly ordered films of para-sexiphenyl
2000	Surface organization of hyperbranched polymer molecules, as studied by Atomic Force Microscopy.
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-7. SDMRG Studies of Conjugated Polymers
2000	Synthesis and characterization of novel oligo (phenylenevinylene) derivatives
2000	Inhomogeneous, disordered, and partially ordered systems-Effect of wave-function delocalization on the exciton splitting in organic conjugated materials
2000	Ab initio study of the gas-phase structure and electronic properties of and M–CCH A combined post-Hartree–Fock and density …
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-References
2000	Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry-Ab initio study of the gas-phase structure and electronic properties of M …
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-3. Methods for Solving Model Many-Body Hamiltonians
2000	Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules
2000	Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation-Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and
2000	Structure, morphology, and optical properties of highly ordered films of para-sexiphenyl
2000	Polymer interfaces studied by photoelectron spectroscopy: Li on polydioctylfluorene and Alq3
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-8. Concluding Remark
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-4. DMRG Method
2000	Photophysical properties of multiply phenylated derivatives: Spectroscopic and quantum-chemical investigations
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-5. Symmetrized DMRG for the Exited States
2000	Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Coupled-cluster approach for studying the electronic and nonlinear optical properties of …
2000	The density matrix renormalization group method: Application to the low-lying electronic states in conjugated polymers
2000	Highly Regular Organization of Conjugated Polymer Chains via Block Copolymer Self‐Assembly
2000	Molecular organization of bis-urea substituted thiophene derivatives at the liquid/solid interface studied by scanning tunneling microscopy
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-2. Model Many-Body Hamiltonians for p Conjugated Systems
2000	Applications of electron-poor and electron-rich compounds for photonics.
2000	Nonlinear optical response in acceptor-substituted carotenoids: A theoretical study
2000	Almost temperature independent charge carrier mobilities in liquid crystals
2000	Novel functionalized oligo-vinylthiophene molecules with modulated second-order nonlinear optical response
2000	Scaling laws of second-order hyperpolarizabilities In molecular wires
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-6. Dynamical Nonlinear Optical Coefficients from the …
2000	Effect of the chromophore donor group and ferrocene doping on the dynamic range, gain, and phase shift in photorefractive polymers
2000	Coupled-cluster approach for studying the electronic and nonlinear optical properties of conjugated molecules
2000	Microphase separation at the surface of block copolymers, as studied with atomic force microscopy
2000	Singlet and triplet exciton formation rates in conjugated polymer light-emitting diodes
2000	Morphology and rheology of poly (methyl methacrylate)‐block‐poly (isooctyl acrylate)‐block‐poly (methyl methacrylate) triblock copolymers, and potential as thermoplastic elastomers
2000	Synthesis, Morphology, and Mechanical Properties of Poly (methyl methacrylate)-b-poly (n-butyl acrylate)-b-poly (methyl methacrylate) Triblocks. Ligated Anionic Polymerization …
2000	Momentum-dependent excitation processes in crystalline and amorphous films of conjugated oligomers
2000	Optical constants of highly stretch-oriented poly(p-phenylene-vinylene): A joint experimental and theoretical study
2000	Monodisperse poly (triacetylene) oligomers extending from monomer to hexadecamer: joint experimental and theoretical investigation of physical properties
2000	Influence of the Morphology on the Electronic Structure of Hexa-peri-hexabenzocoronene Thin Films
2000	4.3. INFLUENCE OF A SPACER GROUP ON THE NONLINEAR OPTICAL PROPERTIES OF
2000	Influence of a Spacer Group on the Nonlinear Optical Properties of π-Conjugated Compounds
2000	The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-1. Introduction
2000	Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation-Photophysical properties of multiply phenylated C70 derivatives: Spectroscopic …
2000	The quasi-band-structure description of conjugated oligomers
2000	Dynamic structure factor and excitons in TPD
2000	Interchain interactions in conjugated materials: The exciton model versus the supermolecular approach
2000	Intermolecular interactions in electroluminescent conjugated materials
2000	IMAGING, SPECTROSCOPY, ELECTROCHEMISTRY-Molecular Organization of Bis-urea Substituted Thiophene Derivatives at the Liquid/Solid Interface Studied by Scanning Tunneling Microscopy
2000	DFT modeling of stark-tuning effect: CO on polarized Pd (100) as a probe for double-layer electrostatic effects in electrochemistry
2000	Synthesis and bulk properties of poly (methyl methacrylate)-b-poly (isooctyl acrylate)-b-poly (methyl methacrylate)
2000	A theoretical insight into the solid-state optical properties of luminescent materials: the supermolecular approach
2000	Crystal network formation in organic solar cells
2000	Photorefractive properties of TNFM-sensitized PVK-based polymer composites and fully functionalized polymethacrylates
2000	Influence of conjugation length on the first hyperpolarizability of fluorescent hemicyanine (DAST) homologues
2000	STM Imaging of a Heptanuclear Ruthenium(II) Dendrimer, Mono‐Add Layer on Graphite
2000	Dynamics in Physisorbed Monolayers of 5‐Alkoxy‐isophthalic Acid Derivatives at the Liquid/Solid Interface Investigated by Scanning Tunneling Microscopy
2000	Les matieres plastiques emettrices de lumiere: En route vers la television du futur
2000	Effect of wave-function delocalization on the exciton splitting in organic conjugated materials
2000	Photophysical properties of hexa-functionalized derivatives: Spectroscopic and quantum-chemical investigations
2000	Excited state localization in organic molecules consisting of conjugated and nonconjugated segments
2000	Charge transport versus optical properties in semiconducting crystalline organic thin films
2000	Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory
2000	Fourier analysis of the femtosecond hyper-Rayleigh scattering signal from ionic fluorescent hemicyanine dyes
2000	Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Momentum-dependent excitation processes in crystalline and amorphous films of conjugated oligomers
1999	Electronic structure of polydithienothiophene materials
1999	A highly luminescent polymer for LEDs
1999	PHYSISORPTION, INTERFACIAL FILMS, MEMBRANES-Direct Observation of Microdomain Morphology in All-Acrylic Thermoplastic Elastomers Synthesized via Living Radical Polymerization
1999	Interaction of oxygen with poly (paraphenylene vinylene): A theoretical study
1999	Theoretical characterization of phenylene-based oligomers, polymers, and dendrimers
1999	Electronic structure of tris (8-hydroxyquinoline) aluminum thin films in the pristine and reduced states
1999	Microstructure of block copolymers containing a conjugated segment, as studied with atomic force microscopy
1999	Design of organic conjugated chromophores with large two-photon absorption cross sections.
1999	Influence of Structural Organization On Optical and Transport Properties in Organic Materials
1999	Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities
1999	Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H
1999	Momentum dependent excitation processes in organic materials
1999	Theoretical design of organic chromophores with large two-photon absorption cross-sections
1999	Semiconductors II: Surfaces, interfaces, microstructures, and related topics-Charge-and energy-transfer processes at polymer/polymer interfaces: A joint experimental and …
1999	Electroluminescence in semiconducting conjugated polymers and oligomers: a quantum-chemical perspective
1999	The role of intermolecular interactions on the optical and charge-transfer properties of conjugated polymers
1999	Electronic structure of conjugated polymers: consequences of electron–lattice coupling
1999	Theoretical investigation of phenylene-based materials in their pristine and doped state
1999	A quantum chemical approach to conjugated oligomers: the case of oligothiophenes
1999	Charge-and energy-transfer processes at polymer/polymer interfaces: A joint experimental and theoretical study
1999	Physical properties of Dendritic Structures
1999	Conjugated Oligomers, Polymers, and Dendrimers: From Polyacetylene to DNA: Proceedings of the Fourth International Francqui Symposium, 21-23 October 1998, Brussels
1999	Conjugated molecules with large two-photon cross sections.
1999	Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Dynamical nonlinear optical coefficients from the symmetrized density-matrix renormalization-group
1999	Exciton coupling in oligothiophenes: A combined experimental/theoretical study
1999	Theoretical investigation of the geometric and optical properties of neutral and charged oligophenylenes
1999	449 L.; Lögdlund, M.; Salaneck, WR
1999	Chemisorption of acrylonitrile on the Cu (100) surface: A local density functional study
1999	Influence of the Chemical Structure on the Luminescence Properties of Organic Dye Molecules
1999	Structure–Second‐Order Polarizability Relationship in Chromophores
1999	Excited-state energy-and charge-transfer at polymer/polymer interfaces
1999	From molecular states to band structure: Theoretical investigation of momentum dependent excitations in phenylene based organic materials
1999	Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Theoretical investigation of the geometric and optical properties of neutral and charged …
1999	Plasmons as the primary mechanism of ion-induced modifications in polymers
1999	Local density functional study of copper clusters: a comparison between real clusters, model surface clusters, and the actual metal surface
1999	On the nature of electronic excitations in poly (paraphenylenevinylene): A quantum-chemical investigation
1999	Dynamical nonlinear optical coefficients from the symmetrized density-matrix renormalization-group method
1999	Surfaces, Interfaces, and Materials-From molecular states to band structure: Theoretical investigation of momentum dependent excitations in phenylene based organic materials
1999	Design of organic molecules with large two-photon absorption cross-sections.
1999	The interaction of aluminum and p-sexiphenyl
1999	Conjugated polymer electroluminescence
1999	Controlling the electrografting of polymers onto transition metal surfaces through solvent vs monomer adsorption
1999	Chemical and electronic structure of a novel conjugated polymer: poly (4, 4′-diphenylene diphenylvinylene)
1999	Electroluminescence in conjugated polymers
1999	“Service de Chimie des Matériaux N ouveaux, Centre de Recherche en Electronique et Photonique Moléculaires Universite’de Mons-Hainaut, Place du Parc 20, B-7000 Mons (Belgium)
1999	Excited-state electronic structure of conjugated oligomers and polymers: a quantum-chemical approach to optical phenomena
1999	Valence Electronic Structure of π-Conjugated Materials: Simulation of the Ultraviolet Photoelectron Spectra with Semiempirical Hartree− Fock Approaches
1999	Direct observation of microdomain morphology in “all-acrylic” thermoplastic elastomers synthesized via living radical polymerization
1999	A green emitting, alkoxy disubstituted poly (p-phenylene vinylene) for electroluminescent devices
1999	Gas phase to solid state evolution of the electronic and optical properties of conjugated chains: a theoretical investigation
1999	Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities
1999	A local view on cubic polarizability: Application to π-conjugated molecules
1998	Momentum-dependent excitation processes in organic materials; Impulsabhaengige Anregungsprozesse in organischen Materialien
1998	Measurement of Large Two-Photon Excitation Cross-Sections
1998	A theoretical study of the interfaces between aluminium and poly (ethylene terephthalate), polycaprolactone, and polystyrene: Illustration of the reactivity of aluminium …
1998	Scanning Probe Microscopy: A Useful Tool for the Analysis of Carbon Black-Filled Polymer Blends
1998	Investigation of exciton coupling in oligothiophenes by circular dichroism spectroscopy
1998	Relation between plasmons and ion‐induced damaging in cellulosic derivatives
1998	Comparison of density matrix renormalization group calculations with electron-hole models of exciton binding in conjugated polymers
1998	Electronic structure and optical response of highly conducting and semiconducting conjugated polymers and oligomers
1998	The design of molecules with large two-photon absorptivities
1998	Microphase separation and morphological transitions at the surface of thermoplastic elastomers.
1998	Charge separation in localized and delocalized electronic states in polymeric semiconductors
1998	Design, synthesis and applications of two-photon absorbing organic molecules.
1998	Effect of nonadiabaticity on nonlinear optical response in quasi-1D materials
1998	Geometric and Electronic Structure and Optical Response of Oligo‐and Polythiophenes: Relation to Their Use in Electro‐optic and Photonic Devices
1998	Organized semiconducting nanostructures from conjugated block copolymer self-assembly
1998	Polarized reflectivity spectra of stretch-oriented poly (p-phenylene-vinylene)
1998	Linear and nonlinear optical response of polyenes: A density matrix renormalization group study
1998	Polymeric EO modulators based on chiral structures
1998	Interchain interaction in a prototypical conjugated oligomer from polarized absorption at 4.2 K: α-sexithienyl single crystal
1998	Geometric and electronic structure of alkane/benzene, ethylbenzene/benzene, and alkane/ethylbenzene complexes: towards the characterization of polymer alloy composites
1998	Theoretical Investigation of the Singlet and Triplet Excitations in Cyano-Substituted Oligo (Phenylene Vinylene) s
1998	Electornic structure of emeraldine and pernigraniline base: a joint theoretical and experimental study
1998	Bis (1, 3‐dithiole) Polymethine Dyes for Third‐Order Nonlinear Optics–Synthesis, Electronic Structure, Nonlinear Optical Properties, and Structure‐Property Relations
1998	Mesomeric Effect of Substituents in Stereoregular Polyenes
1998	Mechanisms for enhancement of two-photon absorption in donor–acceptor conjugated chromophores
1998	L.; Kraus, A.; Müllen, K.; Friend, RH
1998	First-principles calculation of bulk susceptibility for second-harmonic generation in crystalline
1998	Photophysical properties of some hexa-functionalized C60 derivatives
1998	New organic and polymeric materials for thin-film luminescent devices
1998	POLYMER MORPHOLOGY AND STRUCTURE: COMPOSITES AND BIOPOLYMERS-7-Scanning Probe Microscopy: A Useful Tool for the Analysis of Carbon Black-Filled Polymer Blends
1998	Ingénierie de nouveaux matériaux organiques pour l'électronique et l'optique: les défis de la recherche
1998	Effect of Medium Polarity on the Second‐Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene
1998	Electro-optical response of chiral helicenes
1998	The vibrational signature of the aluminum/polythiophene Interface
1998	Evolution of the third-order molecular polarizability in polyenes: A local view from atomic charge derivatives
1998	Influence of interchain interactions on the absorption and luminescence of conjugated oligomers and polymers: a quantum-chemical characterization
1998	Redox states of long oligothiophenes: two polarons on a single chain
1998	Evidence for physisorption of aluminum on the surface of electroluminescent sexiphenyl
1998	Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo (phenylene vinglene) s
1998	Synthesis, crystal structure, and electronic structure of a 5, 15-dialkylideneporphyrin: A TCNQ/porphyrin hybrid
1998	The influence of thermal annealing on the morphology of sexithienyl thin films
1998	The effects of phenyl-di-substitution of PPV on its photophysical and photostability properties
1998	Electro-optic response of chiral helicenes in isotropic media
1998	Polymers, Biopolymers, and Complex Systems-Interchain interaction in a prototypical conjugated oligomer from polarized absorption at 4.2 K: a-sexithienyl single crystal
1998	Two-dimensional charge-transfer molecular design for control of optical anisotropy
1998	Microdomain surface morphologies of phase-segregated multiblock copolymers
1998	Design of organic molecules with large two-photon absorption cross sections
1998	Exciton binding energy in the strong correlation limit of conjugated chains
1997	Optical Excitations end Dynamic Nonlinear Optic Coefficients of pi-Conjugated Polymers: A Symmetrized Density Matrix Renormalization Group Approach
1997	Nonlinear optical properties of π-conjugated compounds incorporating a saturated spacer group
1997	Effects of intermolecular interactions on the lowest excited state in luminescent conjugated polymers and oligomers
1997	Efficient green light-emitting diodes from a phenylated derivative of poly (p-phenylene–vinylene)
1997	Theoretical Studies of Metal/Conjugated Polymer Interfaces: Aluminum and Calcium Interacting with π-Conjugated Systems
1997	Binding energy of singlet excitons in the one-dimensional extended Hubbard-Peierls model
1997	UV photocurrent spectroscopy in poly (p-phenylene vinylene) and derivatives
1997	The operating lifetime of light-emitting devices
1997	The dominant one-and two-photon excited states in the nonlinear optical response of octatetraene: ab initio versus semiempirical theoretical descriptions
1997	A scanning force microscopy study of block copolymers containing a conjugated segment
1997	Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface
1997	Electronic Structure of Luminescent Conjugated Polymers: Relevance to Polymer-Based Light-Emitting Diodes
1997	DMRG studies of the IB exciton binding energy and 1B/2A crossover in an extended Hubbard-Peierls model
1997	Electronic structure and optical properties of electroluminescent spiro-type molecules
1997	Physico-chemical characterization of the effect of excimer laser irradiation on PMMA thin films
1997	Electronic and chemical structure of conjugated polymer surfaces and interfaces: implications for polymer-based electronic devices
1997	Quantum-confinement effects on the ordering of the lowest-lying excited states in conjugated chains
1997	New luminescent PPV derivatives for LED applications
1997	Theoretical Characterization of the Vibrational Properties at the Aluminum/trans-Polyacetylene Interface
1997	Electronic structure and optical response of electroluminescent conjugated polymers
1997	Organic molecular wires: Theoretical analysis of the electronic coupling to metal electrodes and of the influence of derivatization
1997	Electrochemical synthesis of new electroactive polymers from dithienvlene-vinylene derivatives
1997	Design, synthesis, nonlinear spectroscopy and applications of two-photon absorbing molecules
1997	Electronic structure and linear and nonlinear optical properties of symmetrical and unsymmetrical squaraine dyes
1997	Excited State Electronic Structure and Nonlinear Optical Response of Conjugated Organics
1997	VUV Photoemission Study of Metallized Polymer Surfaces
1997	The Reactivity of Low-Workfunction Metals on Conjugated Polymer Surfaces: A Photoelectron Spectroscopy Study
1997	Conjugated polymer surfaces and interfaces for light-emitting devices
1997	Electronic structure and optical properties of conducting and semiconducting conjugated oligomers and polymers: An overview of the quantum-mechanical approaches
1997	Nonlinear optical response of MX chains in a one-band extended Peierls-Hubbard model
1997	Theoretical Characterization of Electroluminescence in Semiconducting Conjugated Polymers and Oligomers
1997	Geometric structure and torsional potential of biisothianaphthene. a comparative dft and ab initio study
1997	Highly Dipolar, Optically Nonlinear Adducts of Tetracyano-p-quinodimethane: Synthesis, Physical Characterization, and Theoretical Aspects
1997	Ph. LECLÈRE', R. LAZZARONI', F. GUBBELS?, C. CALBERG?, Ph. DUBOIS?
1997	Photoluminescence spectra of oligo-paraphenyllenevinylenes: a joint theoretical and experimental characterization
1997	General model for the description of the third-order optical nonlinearitiesin conjugated systems: Application to the all-trans Β-carotene molecule
1997	Quantum breathers in nonlinear lattice systems
1997	Tuning of the electronic and optical properties of oligothiophenes via cyano substitution: A joint experimental and theoretical study
1997	Large molecular third-order optical nonlinearities in polarized carotenoids
1997	From neutral oligoanilines to polyanilines: a theoretical investigation of the chain-length dependence of the electronic and optical properties
1997	Conformational analysis and optical characterization of oligothiophene inclusion compounds
1997	A Joint Experimental and Theoretical Study of the Interaction between Aluminum and Electroluminescent Polymers: Cyano Derivatives of Poly (p‐phenylene vinylene)
1997	Excimer laser interaction with mixed PMMA-copper acetylacetonate films
1997	Geometric structure and second-order nonlinear optical response of substituted calix [4] arene molecules: a theoretical study
1997	Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers
1997	Theoretical modeling of the interaction of water with poly-p-phenylene vinylene
1997	Towards a coherent description of the nature of the photogenerated species in the lowest-lying one-photon allowed excited state of isolated conjugated chains
1997	Excited states in poly (paraphenylenevinylene) and related oligomers: theoretical investigation of their relation to electrical and optical properties
1997	Low-lying electronic excitations and nonlinear optic properties of polymers via symmetrized density matrix renormalization group method
1997	A novel biodegradable and biocompatible ceramer prepared by the Sol− Gel process
1997	Electroluminescence in semiconducting conjugated polymers and oligomers: a quantum–chemical approach
1997	Highly polar chromophores in poled polymer films characterised by second harmonic generation
1997	Observation of photoinduced charge transfer in conducting polymer/fullerene composites using a high-bandgap polymer
1997	Influence of silicon atoms on the π‐conjugation in electroluminescent polymers
1997	An ab initio and semiempirical study of the first-and third-order polarizabilities in benzene and thiophene derivatives: electron correlation effects
1997	Spatial extent of the singlet and triplet excitons in cyano-substituted oligo (phenylene vinylene) s
1997	Photo‐oxidation of poly(p‐phenylenevinylene)
1997	Cyano-substituted polyparaphenylene vinylene: description of the nature of the lowest singlet and triplet excited states
1997	Electronic structure of molecular van der Waals complexes with benzene: Implications for the contrast in scanning tunneling microscopy of molecular adsorbates on graphite
1997	Investigation of the linear and nonlinear optical response of edge-linked conjugated zinc porphyrin oligomers by optical spectroscopy and configuration interaction techniques
1996	Polyacrylonitrile and conducting polymer composite coatings on nickel: Electrodeposition and characterization by means of atomic force microscopy
1996	An AFM study of excimer laser-irradiated polymer blends
1996	Towards a better understanding of polymer-based light-emitting diodes: a theoretical insight into the basic phenomena
1996	Efficient green light‐emitting diodes from a phenylated derivative of poly(p‐phenylene–vinylene)
1996	Two‐band tight‐binding model for push–pull polyenes
1996	Symmetrized density-matrix renormalization-group method for excited states of Hubbard models
1996	Theoretical investigation of the lowest singlet and triplet excited states in oligo (phenylene vinylene) s and oligothiophenes
1996	Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives
1996	Spatial extent of the singlet and triplet excitons in transition metal‐containing poly‐ynes
1996	Symmetrized DMRG Method for Excited States of Hubbard Models
1996	Nonlinear optical properties of nitro-aniline and methyl-aniline compounds—an exact correction vector INDO-SDCI study
1996	International Symposium, Santa Barbara, 22 January 1996: Preface
1996	ola
1996	Poling behavior of optical absorption spectra in carbazoles with one‐and two‐dimensional charge‐transfer character
1996	The interaction of poly (p‐phenylenevinylene) with air
1996	The exciton binding energy in luminescent conjugated polymers
1996	Conjugated Polymer Surfaces and Interfaces: A New Determination of the Electronic Band Structure of Emeraldine Base
1996	Electronic properties of dinuclear ruthenium—acetylide complexes: electrochemical and theoretical characterization
1996	A Festschrift in honour of professor Alan J. Heeger on the occasion of his 60th birthday-Preface
1996	Morphology of block copolymers and polymer composites by atomic force microscopy.
1996	The optical, electronic, and electroluminescent properties of novel poly (p-phenylene)-related polymers
1996	Block copolymer microdomain morphologies by phase detection imaging
1996	Influence of chain length and derivatization on the lowest singlet and triplet states and intersystem crossing in oligothiophenes
1996	The coupled electronic oscillators vs the sum‐over‐states pictures for the optical response of octatetraene
1996	Two-dimensional charge-transfer molecular design: control of anisotropy in linear and nonlinear optical properties for photonic device applications
1996	Intermolecular interactions in the molecular ferromagnetic NH4Ni(mnt)2· H2O
1996	Microdomain morphology analysis of block copolymers by atomic force microscopy with phase detection imaging
1996	Electroabsorption in poly (paraphenylene vinylene) and PtI: Exciton vs band descriptions
1996	F. Rohlfing, DDC Bradley,, A. Eberhardt, K. Müllen", J. Cornil “, D. Beljonne “
1996	Surface modification of biomaterials in order to control cell adhesion.
1996	Acrylonitrile on Cu (100): A density functional theoretical study of adsorption and electrochemical grafting
1996	Excimer laser-induced surface modifications of biocompatible polymer blends
1996	Surface morphologies of chemically moidfied biomaterials as studied by Atomic Force Microscopy
1996	Linear and nonlinear optical response of dimethyl-amino-nitro-stilbene (DANS): Coupled oscillator representation versus sum-over-states picture
1996	The metal‐on‐polymer interface in polymer light emitting diodes
1996	Morphology and roughness of high-vacuum sublimed oligomer thin films
1996	Photoemission study of copper deposition on the conjugated polymer poly-3-hexylthiophene and comparison with quantum-chemical calculations
1996	Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface
1996	Electroabsorption spectroscopy of β-carotene and α, ω-bis (1, 1-dimethylheptyl)-1, 3, 5, 7, 9, 11, 13, 15-hexadecaoctaene
1996	Carbon black-filled polymer blends: A scanning probe microscopy characterization
1996	A combined theoretical and experimental study of the electrochemically induced chemisorption of acrylonitrile on nickel, copper, and zinc
1996	Theoretical and experimental studies of the interaction between sodium and oligothiophenes
1996	Electrochemical synthesis and characterization of the electronic structure of new conjugated polymers from dithienylene vinylene derivatives
1996	Experimental and theoretical studies of the π-electronic structure of conjugated polymers and the low work function metal/conjugated polymer interaction
1996	Relation between plasmons and the valence-band density of states in polymethylmethacrylate: Influence of ion irradiation on damage selectivity
1996	Excited states in bis-substituted polyenes: Configuration interaction description of the vertical excitation energies and nonlinear optical properties
1996	Chemical structure and vibrational properties of metal/conjugated polymer interfaces: a theoretical study
1996	Poly (p-phenylene vinylene) as active layer in light-emitting diodes: a theoretical investigation of the effects of derivatization
1996	Theoretical investigation of the molecular structure of aluminium triisopropoxide and its complexes in ring‐opening polymerization
1995	Theoretical investigation of nitrogen-containing polyisothianaphthene derivatives
1995	The bacteriorhodopsin chromophore retinal and derivatives: an experimental and theoretical investigation of the second-order optical properties
1995	Poling behavior of two-dimensional charge transfer molecules
1995	Two‐photon absorption and third‐harmonic generation of di‐alkyl‐amino‐nitro‐stilbene (DANS): A joint experimental and theoretical study
1995	Linear and Nonlinear Spectroscopy of β-Carotene and Other Oligo-polyenes: Experimental and Theoretical Studies
1995	Poly (p-phenylene vinylene) in light-emitting diodes: Nature of the lowest singlet and triplet excited states and effects of derivatization
1995	Optical absorption spectra of aromatic isothianaphthene oligomers: Theory and experiment
1995	Electronic structure of phenylene vinylene oligomers: influence of donor/acceptor substitutions
1995	Ab initio study of the nonlinear optical properties of urea: electron correlation and dispersion effects
1995	Theoretical analysis of conjugated polymers with a degenerate ground state: Type‐I and type‐II soliton charge storage states in poly (1, 6‐heptadiyne) and derivatives
1995	Theoretical investigation of the lowest singlet and triplet states in poly (paraphenylene vinylene) oligomers
1995	Thin films of polymer blends: surface treatment and theoretical modeling
1995	Nonlinear Spectroscopy of DANS Side Chain Polymers
1995	The Lowest Excited States in Oligo (Phenylenevinylene) s: A Theoretical Investigation of Optical Absorption Spectra and Geometry Relaxation Phenomena
1995	Correction vector method for exact dynamic NLO coefficients in restricted configuration space
1995	Heresy in the world of organic nonlinear optics
1995	The aluminum/polyethylene terephthalate interface: A joint theoretical and experimental study
1995	Modeling of nonlinear optic and ESR response of CDW MX Materials
1995	Theoretical study of p- and n-type doping of the leucoemeraldine base form of polyaniline: Evolution of the geometric and electronic structure
1995	Nonlinear optical properties of donor-acceptor polyenes: Frequency-dependent calculations of the relationship among molecular polarizabilities, α, β, and γ, and bond-length …
1995	Nature of the optical transitions in charged oligothiophenes
1995	Two-band model description of electroabsorption and third-harmonic generation in 1-D MX linear chains
1995	Polaron-pair binding due to interchain coupling in conjugated polymers
1995	Photogeneration of polarons in sexithiophene oligomers
1995	Chemical and electronic aspects of metal/conjugated polymer interfaces. Implications for electronic devices
1995	Theoretical investigation of the second-order nonlinear optical properties of calix [4] arene molecules
1995	Electronic structure of pristine and sodium‐doped cyano‐substituted poly(2,5‐dihexyloxy‐p‐phenylenevinylene): A combined experimental and theoretical study
1995	Electronic and Nonlinear Optical Properties of Organic Molecules: Assessment of the Influence of the Molecular Structure
1995	Nonlinear optical properties of bacteriorhodopsin, retinal, and related molecules
1995	Experimental and Theoretical Studies of Nonlinear Optical Chromophores
1995	‘Vibronic contributions in frequency-dependent linear and nonlinear optical processes: a joint experimental and theoretical study
1995	Electronic structure of statistical and block poly (p-phenylene)-polyacetylene copolymers
1995	Theoretical and experimental investigation of the second-order nonlinear optical properties of retinal and derivatives
1995	Nature of optical transitions in conjugated oligomers. I. Theoretical characterization of neutral and doped oligo (phenylenevinylene) s
1995	Degenerate four-wave mixing in saturable dye-doped polymers: comparison of different xanthene dyes in poly (vinyl alcohol) films
1995	Experimental and theoretical studies of the electronic structure of poly (p-phenylenevinylene) and some ring-substituted derivatives
1995	Vibronic structure in the optical absorption spectra of phenylene vinylene oligomers: a joint experimental and theoretical study
1995	Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap
1995	Analyse morphologique par microscopie à force atomique de films minces de copolymères et de mélanges de polymères
1995	Chemical and electronic structure of conjugated polymer/metal interfaces relevant in LED devices
1995	Conjugated polymers and oligomers: Designing novel materials using a quantum‐chemical approach
1995	Nature of optical transitions in conjugated oligomers. II. Theoretical characterization of neutral and doped oligothiophenes
1995	Solvent effects on the second-order nonlinear optical response of. pi.-conjugated molecules: A combined evaluation through self-consistent reaction field calculations and hyper …
1995	Self-trapping of positive polarons upon evolution from leucoemeraldine to pernigraniline: A theoretical study
1994	A simple model relating the linear and nonlinear polarization in organic polymethine dyes
1994	ELECTRONIC-STRUCTURE OF POLY (PARA-PHENYLENE VINYLENE)-INFLUENCE OF COPOLYMERIZATION AND DERIVATIZATION ON LIGHT-EMITTING CHARACTERISTICS
1994	Theoretical investigation of two-photon absorption and third-harmonic generation in a long thiophene oligomer: α-heptathiophene
1994	SEMIEMPIRICAL STUDIES OF THE INTERACTION BETWEEN METALS AND PI-CONJUGATED POLYMERS-SODIUM ON DIPHENYLPOLYENES AND ALUMINUM ON POLY (P-PHENYLENEVINYLENE) AND DERIVATIVES
1994	Interface formation between poly (2, 5-diheptyl-p-phenylenevinylene) and calcium: implications for light-emitting diodes
1994	Theoretical study of the interaction between sodium and oligomers of poly (p-phenylenevinylene) and poly (p-phenylene)
1994	Theoretical modeling of the geometric and electronic structure of polymer/graphite interfaces
1994	Theoretical Investigation of the Magnetic Dipole and Electric Quadrupole Contributions to the Second-Harmonic Generation in C60 and C70
1994	Theoretical evolution of the third‐order molecular polarizabilities as a function of chain length in thiophene and pyrrole oligomers
1994	Theoretical analysis of the charge‐storage states in diphenylpolyenes with one to seven double bonds
1994	Synthesis of a Fully Unsaturated “Molecular Board”
1994	Theoretical studies of the interaction between aluminum and poly(p‐phenylenevinylene) and derivatives
1994	The evolution of charge-induced gap states in degenerate and non-degenerate conjugated molecules and polymers as studied by photoelectron spectroscopy
1994	A two-band model for donor/conjugated-bridge/acceptor systems
1994	The chemical and electronic structure of the interface between aluminum and conjugated polymers
1994	Magnetic dipole and electric quadrupole contributions to second‐harmonic generation in C60—A valence effective hamiltonian study
1994	Photoinduced absorption study of sexithiophene; evidence for photogeneration of polarons
1994	Electronic and chemical structure of conjugated polymers and their interfaces: experiment, theory and a glance toward the future
1994	Third-Order Nonlinear Optical Properties of Oligomers of Thienyleneethynylenes and Thienylenevinylene
1994	Experimental demonstration of the dependence of the first hyperpolarizability of donor-acceptor-substituted polyenes on the ground-state polarization and bond length alternation
1994	P, Tackx. A. Persoons, BM Pierce
1994	Electronic structure of 4-BCMU polydiacetylene studied by angle-dependent photoelectron spectroscopy
1994	Electronic structure of π-conjugated arylene ethynylene polymers
1994	Electronic band structure of conjugated polymers
1994	Theoretical study of pyrrole oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties
1994	Theoretical studies of the aluminum/emeraldine interface
1994	NONLINEAR-OPTICAL RESPONSE OF ORGANIC CONJUGATED COMPOUNDS-THEORETICAL DESCRIPTION OF SOLVENT MEDIATED ENHANCEMENT OF HYPERPOLARIZABILITIES
1994	Molecular geometry and nonlinear optics
1994	Experimental and Theoretical Studies of the Interaction of Metals with Polymer Surfaces: A Case Study of the Use of a Model Molecular System to Study the Nature of Charge …
1994	Nature of photoexcitations in poly (paraphenylene vinylene) and its oligomers
1994	Theoretical characterization of the second-order nonlinear optical properties of conjugated organic molecules: From dipolar to octupolar compounds
1994	OPTIMIZING MOLECULAR POLARIZABILITIES IN LINEAR CONJUGATED ORGANIC-MOLECULES
1994	A joint theoretical and experimental study of the aluminium/polyethylene terephthalate interface
1994	Theoretical investigation of the nonlinear optical properties of oligomers of polythienylenemethylidene, a low band‐gap material
1994	Symmetry-specific electron-phonon coupling for electronic states near the Fermi energy of metallic polyaniline: resonant Raman scattering
1994	Semiempirical studies of the interaction between metals and π‐conjugated polymers: Sodium on diphenylpolyenes and aluminum on poly (p‐phenylenevinylene …
1994	Electronic structure of polyparaphenylene vinylene copolymers: The relationship to light‐emitting characteristics
1994	Theoretical study of the conjugation length effect on the electronic and second‐order nonlinear optical properties of amino–nitro diphenylacetylenes
1994	Third2order nonliear optical response in organic materials: theoretical and experimental aspects1Chem
1994	Theoretical study on the nonlinear optical properties of MX-chain
1994	Synthese eines vollständig ungesättigten „molekularen Brettes” ︁
1994	Organic Materials for Electronics: Proceedings of Symposium D on Organic Materials for Electronics: Polymer Interfaces with Metals and Semiconductors of the 1994 E-MRS Spring …
1994	Quantum Chemical Computational Calculation of Nonlinear Susceptibilities of Organic Materials
1994	Evolution of charge-induced gap states in short diphenylpolyenes as studied by photoelectron spectroscopy
1994	Optical absorptions in poly (paraphenylene vinylene) and poly (2, 5-dimethoxy-1, 4-paraphenylene vinylene) oligomers
1994	Electronic structure of poly (p-phenylene)-poly (acetylene) copolymers
1994	Photoexcitations in Poly (Paraphenylene Vinylene)
1994	Electric field modulated nonlinear optical properties of donor-acceptor polyenes: sum-over-states investigation of the relationship between molecular polarizabilities (. alpha …
1994	Optical absorption studies of sodium doped poly (cyanoterephthalylidene)
1994	Experimental and theoretical investigations of the 2nd-order nonlinear-optical properties in visual chromophores and related molecules
1994	Experimental and theoretical investigations of the second-order nonlinear optical properties in retinal and related visual chromophores
1994	A unified description of linear and nonlinear polarization in organic polymethine dyes
1994	Reactions of low work function metals Na, Al, and Ca on α, ω‐diphenyltetradecaheptaene. Implications for metal/polymer interfaces
1994	Selective localization of carbon black in immiscible polymer blends: a useful tool to design electrical conductive composites
1994	Metal/conjugated polymer interfaces: a local density functional study of aluminum/polyene interactions
1994	Symposium D: Organic materials for electronics: Polymer interfaces with metals and semiconductors
1994	Tuning of large second hyperpolarizabilities in organic conjugated compounds
1994	P. Tack, and A. persoons
1994	A density-functional theory study of the aluminum/polythiophene interface
1994	Influence of donor and acceptor substituents on the electronic characteristics of poly (paraphenylene vinylene) and poly (paraphenylene)
1994	Electronic structure of polyparaphenylene vinylene copolymers and derivatives: Aspects related to electrolurninescence characteristics
1994	Theoretical investigation of neutral and charged defects in the pernigraniline base form of polyaniline
1993	Charge storage states in polyenes
1993	Theoretical study of thiophene oligomers: electronic excitations, relaxation energies, and nonlinear optical properties
1993	Proceedings of the International Conference on Science and Technology of Synthetic Metals The chemical and electronic structure of the interface between aluminum and conjugated …
1993	Theoretical investigation of the structure and electronic properties of poly (dithieno [3, 4-b: 3', 4'-d] thiophene), a small-band-gap conjugated polymer
1993	Experimental and theoretical studies of the electronic structure of Na-doped poly (para-phenylenevinylene)
1993	Experimental and theoretical studies of the electronic structure of substituted and unsubstituted poly (para-phenylenevinylene)(PPV)
1993	Theoretical investigation of the p-doping of leucoemeraldine base: formation of positive polarons
1993	The chemical and electronic structure of the interface between aluminum and polythiophene semiconductors
1993	Electronic structure of conjugated regular copolymers: fine tuning of band gap value
1993	Theoretical studies of the aluminum/poly (p-phenylene vinylene) interface
1993	Evolution of the electronic structure in a conjugated polymer series: polyacetylene, poly (p-phenylene), and poly (p-phenylenevinylene)
1993	Theoretical studies of the aluminum/trans-polyacetylene interface: calculations of model systems and comparison to experiment
1993	Theoretical characterization of ring torsional solitons in polyparaphenylene
1993	The Chemical and Electronic Structure of Metal/Conjugated Polymer Interfaces: A Joint Theoretical and Experimental Study
1993	Electronic and Nonlinear Optical Properties of Conjugated Molecules and Polymers: A Quantum Chemistry Approach
1993	Electronic structure of polysilanes: influence of substitution and conformation
1993	Nonlinear optical properties of proteins measured by hyper-Rayleigh scattering in solution
1993	Lattice relaxation in linear polyenes
1993	First hyperpolarizability of octopolar ions by hyper-Rayleigh scattering
1993	Electronic structure and nonlinear optical properties of fullerenes
1993	A Quantum-Chemical Approach to the STM Imaging of Organic-Molecules on Graphite
1993	Influence of molecular architecture and chain length on the nonlinear optical response of conjugated oligomers and polymers
1993	Optical spectra and excitations in phenylene vinylene oligomers
1993	Electronic structure of polydithieno [3, 4-b; 3', 4'-d] thiophene, a small bandgap conjugated polymer
1993	A theoretical investigation of the aluminum/polyaniline interface
1993	A quantum chemical investigation of the interaction of organic molecules and polymers with graphite. Comparison with the STM imaging of organic adsorbates
1993	Soliton pair charge storage in doped polyene molecules: Evidence from photoelectron spectroscopy studies
1993	Metal/conjugated polymer interfaces: A theoretical investigation of the interaction between aluminum and trans‐polyacetylene oligomers
1993	1,3‐Bis(2‐thienylmethylene)1‐1H,3H1‐thieno[3,4‐c]thiophene: A Precursor for a New Low Band Gap Polymer
1993	Electronic structure of platinum-containing polyynes
1993	Theoretical Investigation of The Static Third-Order Polarizabilities in Push-Push, Pull-Pull and Push-Pull Polyenes
1993	Electronic structure of PTFE substrates to be used for the preparation of ordered organic overlayers
1993	Conjugated Organic Molecules With Octupolar Symmetry: Novel Compounds With Large Quadratic Non-linear Optical Properties
1993	Optimization of the First and Second Hyperpolarizabilities of Organic Dyes
1993	Theoretical study of the electronic structure of poly (2, 5-dimethoxyparaphenylenevinylene) and its oligomers
1993	Investigations of the beta-response in organic molecules from dipolar to octupolar systems
1993	Theoretical investigation of the conformational behavior of 2, 2′-bithiophene
1993	Theoretical analysis of the geometric and electronic structure of small-band-gap polythiophenes: Poly (5, 5'-bithiophene methine) and its derivatives
1993	Influence of electron-electron interaction on the vibrational frequency in one-dimensional dimerized conjugated systems
1993	Solitons in doped β-carotene films: optical absorption and Esr studies
1993	Erratum: Electronic structure and nonlinear optical properties of the fullerenes and : A valence-effective-Hamiltonian study
1993	Novel low bandgap polymers: polydicyanomethylene-cyclopentadithiophene and-dipyrrole
1993	Soliton Charge Storage in Doped β-Carotene: Consistency of Optical Absorption and ESR Measurements with Calculations of the Molecular and Electronic Structure
1993	Determination of the hyperpolarizability of an octopolar molecular ion by hyper-Rayleigh scattering
1993	Methods and techniques in computational chemistry: METECC-94
1993	Donor-acceptor diphenylacetylenes: geometric structure, electronic structure, and second-order nonlinear optical properties
1993	A photoelectron spectroscopy study of the charge-induced π-electronic structural changes in α. ω.-diphenyltetradecaheptaene, a model molecule for polyacetylene
1993	The chemical and electronic structure of the interface between aluminum and conjugated polymers or molecules
1992	On the second-order polarizability of conjugated. pi.-electron molecules with octupolar symmetry: the case of triaminotrinitrobenzene
1992	Modelling the Al/Polythiophene Interface: A Semiempirical Quantum Chemical Approach
1992	Electronic structure and nonlinear optical properties of the fullerenes and : A valence-effective-Hamiltonian study
1992	Fine tuning of the band gap in conjugated polymers via control of block copolymer sequences
1992	Static and dynamic optical nonlinearities in conjugated polymers: Third-harmonic generation and the dc Kerr effect in polyacetylene, polyparaphenylene vinylene, and …
1992	Electronic structure and nonlinear optical properties of push–pull conjugated molecules
1992	Theoretical investigations of the aluminum/polythiophene interface
1992	Geometric and electronic structure and nonlinear optical properties of push-push and pull-pull conjugated systems
1992	Nonlinear excitations in conjugated polymers: Characterization of ring torsional solitons in leucoemeraldine
1992	Relaxation of the first Bu excited state in linear polyenes: From trans‐butadiene to polyacetylene
1992	Characterization of [C6H7N]+˙ radical cations by tandem mass spectrometry
1992	The Electronic Structure of Poly (p-phenylene vinylene)
1992	Static and dynamic third-order susceptibilities in conjugated polymers: Hückel theory and VEH approach
1992	Energy transfer by plasmon mode during macromolecules ion irradiation
1992	Doped β-carotene films: spinless charge storage stabilized by structural relaxation
1992	Low-bandgap conjugated polymers. A joint experimental and theoretical study of the structure of polyisothianaphthene
1992	Polyparaphenylene Vinylene: SSH-Hamiltonian Description of the Electronic and Vibrational Properties
1992	Photoelectron spectra of phthalocyanine thin films: a valence band theoretical interpretation
1992	Geometric structure and electronic properties of poly [2, 3–8, 9] benzanthracene, a new fully fused-ring conjugated polymer
1992	Nonlinear optical processes in conjugated polymers: configuration interaction description of linear polyenes and VEH/SOS evaluation of polyarylene vinylenes
1992	Electronic Properties of Nonconjugated Polymers: 1, 4-Polybutadiene and 1, 4-Polyisoprene
1992	Nonlinear optical processes in short polyenes: Configuration interaction description of two‐photon absorption and third‐harmonic generation
1992	Molecular Materials for Nanoelectronics and Nanophotonics: A Quantum Chemistry Insight
1992	Theoretical study of torsion potentials in trans‐stilbene and substituted trans‐stilbenes: Modeling torsions in poly(paraphenylene vinylene) and derivatives
1992	Electronic structure and nonlinear optical properties of push-pull polyenes: theoretical investigation of benzodithia polyenals and dithiolene polyenals
1992	Polymer-solid interfaces: proceedings of the first international conference, Namur, Belgium, 2-6 september 1991
1991	Theoretical insight into the quadratic nonlinear optical response of organics: derivatives of pyrene and triaminotrinitrobenzene
1991	Photoemission study of the copper/poly (ethylene terephthalate) interface
1991	The evolution of the electronic structure of polyacetylene, poly (p-phenylene), and the copolymer poly (p-phenylenevinylene) as studied by photoelectron spectroscopy
1991	Towards organic polymers with small intrinsic band gaps. III. Geometric and electronic structures of the base and salt forms of polypyrrylenemethine
1991	Conjugated polymers
1991	Electronic structure and second-order polarizability of benzodithiapolyenals
1991	Structural, electronic, and nonlinear optical properties of p-amino-p′-nitrodiphenylacethylene compounds: A theoretical investigation
1991	POLYANILINES-ON THE INTERPLAY BETWEEN CHEMICAL AND ELECTRONIC-STRUCTURE
1991	Organic Materials for Nonlinear Optics and Photonics: NATO Advanced Research Workshop La Rochelle, August 27-31, 1990 Report of Theoretical Working Party
1991	Electronic structure of the aluminum/polythiophene interface: A joint experimental and theoretical study
1991	Electronic structure of aromatic conjugated polymers: Influence of ring torsions on the electronic properties of polyanilines and polyparaphenylene sulfide in the undoped and …
1991	On the nature of the ground state in push-pull conjugated molecules with large quadratic optical nonlinearities: from p-nitroaniline to p-nitro-p'-aminodiphenylhexatriyne
1991	Quantum chemistry aided design of organic polymers: an introduction to the quantum chemistry of polymers and its applications
1991	Structural and Electronic Properties of Push-Pull Conjugated Molecules: A Theoretical Investigation of p-Amino-p’-Nitrodiphenylacetylene Compounds
1991	Static and dynamic third-harmonic generation in long polyacetylene and polyparaphenylene vinylene chains
1991	Influence of ring-torsion dimerization on the band gap of aromatic conjugated polymers
1991	Electronic Structure of Metal/Polymer Interfaces: Aluminum on Conjugated Polymers
1991	Theoretical investigation of the effect of doping on the electronic properties of polyparaphenylene vinylene
1991	Electronic structure of polysilane oligomers
1991	Valence Electronic Structure of PMMA: Theoretical Analysis of Experimental XPS Data
1991	Conjugated polymers: on the parallel between the electrical conduction mechanism and the nonlinear optical response
1991	Influence of polymerization irregularities on the electronic properties of polythiophene
1991	SSH-Hamiltonian description of the electronic structure and vibrational properties of polyparaphenylene vinylene
1991	A theoretical approach to the STM imaging of adsorbates on the graphite surface
1991	Theoretical investigation of the electronic and geometric structures and nonlinear optical properties of 2H-pyrrole derivatives
1991	Third Order Nonlinear Optical Effects in Conjugated Polymers
1991	Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles
1991	Electronic structure of conducting polymers with nonconjugated backbones: 1, 4-polybutadiene and 1, 4-polyisoprene
1991	Electronic properties of the base and protonated forms of polypyrrylenemethine, a small bandgap conjugated polymer
1991	AB initio study of the structural, electronic, and nonlinear optical properties of pyrrole derivatives
1990	Polyacetylenes: from conduction properties to nonlinear optics
1990	Electronic structure of poly (ether—ether—ketone), PEEK
1990	Electronic Structure of Processable Conducting Polymers
1990	Influence of annelation on the electronic properties of phthalocyanine macrocycles
1990	Electronic structure of phthalocyanines: Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals
1990	LCAO Ab initio band structure calculations for polymers
1990	Valence electronic structure of polystyrenes with different tacticities: how to go (or not to go) too far? A joint theoretical and experimental approach
1990	The coupling between electronic structure, geometric structure, and nonlinear optical properties in conjugated materials: the case of linear polyenes
1990	Linear Polyenes: The Interplay between Electronic Structure, Geometric Structure, and Nonlinear Optical Properties
1990	Theoretical investigation of gas-phase torsion potentials along conjugated polymer backbones: polyacetylene, polydiacetylene, and polythiophene
1990	Electronic structure of polyimide and related monomers: Theory and experiment
1990	Working Groups Reports
1990	Conjugated heterocyclic copolymers: Correlation between electronic structures and conducting properties
1990	Theoretical investigation of the relaxed geometry in the first singlet Bu excited state of polyacetylene oligomers
1990	dos Santos and Brédas reply
1990	Macrocycles as Molecular Units to Build up Electroresponsive Materials: A Comparative Theoretical Investigation of the Electronic and Optical Properties of Phthalocyanine and …
1990	Comment on ‘‘Role of disorder in the conduction mechanism of polyanilines’’
1990	The poly‐3‐hexylthiophene/NOPF6 system: A photoelectron spectroscopy study of electronic structural changes induced by the charge transfer in the solid state
1990	STUDY OF 2ND HARMONIC-GENERATION OF A HEMICYANINE DYE IN FLOATING AND DEPOSITED ORGANIC MONOLAYERS
1989	The role of solitons in the first Bu excited state of polyene chains: from short polyenes to polyacetylene
1989	The valence electronic structure of isotactic polystyrene revisited
1989	Theoretical design of small bandgap polypyrrole derivatives
1989	Electronic structure and nonlinear optical properties of polythiophene, polythieno [3, 4-c] thiophene, polyisothianapthene oligomers and their vinylene derivatives
1989	7-Electronic Structure of Poly (3-hexylthiophene) Studied by Photoelectron Spectroscopy
1989	Towards organic polymers with small intrinsic band gaps. II. Investigation of the electronic structure of poly (pyrenylene vinylenes)
1989	Oxidized Polyaniline: Effects of Protonation on the Electronic Structure of Pernigraniline
1989	Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation
1989	Protonation process of pernigraniline: a theoretical investigation
1989	Electronic structure of highly conducting conjugated polymers: evolution upon doping of polyacetylene, polythiophene, and polyemeraldine
1989	Nonlinear excitations in pernigraniline, the oxidized form of polyaniline
1989	Influence of molecular architecture on electronic and transport properties in sulfur-containing heterocyclic conducting polymers
1989	An INDO/S-CI study of the photoinduced absorption spectrum of polyemeraldine
1989	Thermochromism in the poly (3-alkylthiophene) s: A study of conformational defects by photoelectron spectroscopy
1989	Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato) cobalt (III …
1989	Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal
1989	Molecular structure and transport properties in thiophene-based polyheterocycles
1989	Investigation of the Electronic Structure of Polymeric Vinylene Derivatives of Pyrene
1989	Theoretical study of the influence of thermochromic effects on the electronic structure of poly (3-hexylthiophene)
1989	The Role of Solitons in the Nonlinear Optical Properties of Polyenes and Polyacetylene Chains
1989	Theoretical aspects and design of conjugated polymers for nonlinear optics
1989	Electronic structure of segmented polyacetylene: Influence of a random distribution of sp3 defects and soliton wavefunction characteristics
1989	Comment on ‘‘Electron correlation and bond alternation in polymers’’
1989	Theoretical studies of the complexes of benzene and pyrene with water and of benzene with formic acid, ammonia, and methane
1989	Direct observation of charge-induced π-electronic structural changes in a conjugated polymer
1989	Electronic structure and nonlinear optical properties of aromatic polymers and their derivatives
1989	Elementary excitations in poly-p-phenylene imine, the oxidized form of polyaniline
1989	Electronic Structure and Nonlinear Optical Properties of Polythiophene, Polythieno [3, 4-C] thiophene and Polyisothianaphthene Oligomers and Their Vinylene Derivatives M. Dory …
1989	Electronic excitation properties of trans-polyacetylene and polythiophene as a function of doping level
1989	Density of electronic states in periodic and disordered chains of segmented polyacetylene
1988	Head-head interactions in zwitterionic associating polymers
1988	Pthalimide on copper: A model system to address certain site‐specific interactions at the polyimide–copper interface
1988	Electronic structure of metal‐free phthalocyanine: A valence effective Hamiltonian theoretical study
1988	Theoretical studies of the structure of the benzene-hydrogen fluoride complex
1988	Evolution of the electronic structure of polyacetylene and polythiophene as a function of doping level and lattice conformation
1988	Electronic structure of polyisothianaphthene
1988	Thiazole-based polymers: synthesis, characterization and electronic structure
1988	Electronic and nonlinear optical properties of polyarylene vinylenes and related conjugated systems
1988	Théorie quantique des polymères et objectifs industriels
1988	A theoretical approach to highly conducting and nonlinear optically active polymers
1988	Band Structure Calculations for the Polaron Lattice in the Highly Doped Regime of Polyacetylene, Polythiophene, and Polyaniline
1988	Thermochromism in poly (3‐hexylthiophene) in the solid state: a spectroscopic study of temperature‐dependent conformational defects
1987	EMRS Meeting XVII
1987	Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O6. 5+ x precursors to high-Tc superconducting materials
1987	Ultra violet and X-ray photoelectron spectroscopy of crystal violet
1987	Electronic and Nonlinear Optical Properties of Conjugated Polymers: A Quantum Chemistry Approach
1987	Electronic structure of the alkyl, benzyl and methoxy derivatives of polythiophene
1987	Theoretical design of polymeric materials for nonlinear optics
1987	UHV-compatible processing of conducting polymers: polythiophene
1987	Electronic structure of polyimide
1987	Polaron lattice in highly conducting polyaniline: Theoretical and optical studies
1987	Electronic and transport properties of highly conducting polymers
1987	Theoretical design of polymeric conductors
1987	Electronic structure of amorphous hydrogenated carbon films
1987	Theoretical characterization of the electronic structure of phthalocyanine and related macrocycles
1987	Influence of the Monomer Size on the Electronic Structure of Thiophene-Like Polymers
1987	Electronic structure of polythiophene
1987	Electronic structure of sulphur-containing conducting polymers
1987	of Thiophene-Like Polymers
1987	Polarons and bipolarons in doped polythiophene: A theoretical investigation
1987	Band structure of YBa2Cu3Ox in relation with the oxygen vacancy distribution
1987	Theoretical Investigations of Segmented Polyacetylene
1987	Molecular engineering of organic polymers with a very small intrinsic bandgap: a theoretical approach
1987	Band structure of YBa/sub 2/Cu/sub 3/Osub (x) in relation with the oxygen vacancy distribution
1987	en Amorphous Hydrogenated Carbon Films, eds. P. Koidl y P. Oelhafen
1987	Electronic structure of conducting polymers from heteroaromatic bicyclic compounds
1986	das, R. Silbey, Handbook of Conducting Polymers, Vol. 2
1986	Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives
1986	Electronic structure of highly conducting polymers
1986	Polyaniline: a theoretical study
1986	Evolution of structure and electronic properties in oxidized polyaniline as a function of the torsion angle between adjacent rings
1986	Electronic structure of polyacrylonitrile
1986	THE ELECTRONIC AND ELECTROCHEMICAL PROPERTIES OF POLYANILINE-A THEORETICAL-STUDY
1986	Theoretical studies on polyaniline
1986	PHOTOELECTRON-SPECTROSCOPY OF POLYTHIOPHENE
1986	X-ray photoelectron spectroscopy of polyacrylonitrile
1986	THEORETICAL-STUDY OF THE ELECTRONIC AND ELECTROCHEMICAL PROPERTIES OF POLYANILINE
1986	Handbook of Conducting Polymers vol 2 ed TA Skotheim
1986	Solitons, polarons, and bipolarons in conjugated polymers
1986	Electronic‐structure evolution upon thermal treatment of polyacrylonitrile: A theoretical investigation
1986	Étude Théorique des Propriétés Électroniques et Électrochimiques de la Polyaniline
1986	Handbook of conducting polymers
1985	Electronic structure of the insulating forms of polyaniline
1985	Theoretical Prediction of Potentially New Highly Conducting Polymer Complexes: Veh Study of Nitrogen and Oxygen Containing Conjugated Polymers
1985	Geometric and electronic structures of isothianaphthene and thieno [3, 4-C] thiophene: A theoretical investigation
1985	Electronic structure of polystyrene: a valence effective Hamiltonian theoretical study
1985	Relationship between band gap and bond length alternation in organic conjugated polymers
1985	Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): Evolution of the electronic properties as a function of the torsion angle between …
1985	Long polyene and polydiacetylene oligomers: Pariser–Parr–Pople investigation of the geometric and electronic structures in the first 1Bu excited state
1985	Polarons, bipolarons, and solitons in conducting polymers
1985	Theoretical Investigation of a New Class of Soliton-Supporting Conjugated Polymers: Polyarenemethides
1985	The Synthesis, Properties and Structure of Poly (Peri-Naphthalene): a Conducting, Undoped Organic Polymer
1985	Valence effective Hamiltonian study of the electronic structure of polysulfur nitride,(SN) x
1985	Acc. Chem. Res.
1985	Electronic properties of amorphous carbon films
1985	Polythieno (3, 2-b] Pyrrole: Preparation, Structure
1985	Theoretical study of the electronic properties and crystal structure of poly (perinaphthalene): On the origin of high observed conductivities
1985	1. PREPARATION Thieno [3, 2-b] pyrrole
1985	Bipolarons in doped conjugated polymers: a critical comparison between theoretical results and experimental data
1985	Polythieno [3, 2-b] pyrrole: preparation, structure and properties
1985	Springer Series in Solid State Sciences, Vol. 63
1985	Aromatic polymers: evolution of their electronic properties as a function of bond-length alternation and torsion angle along the chains
1985	New class of soliton-supporting polymers: Theoretical predictions
1984	Electronic structure of hydrogen-bonded imidazole chains. Influence of the proton position
1984	Electronic properties of polyquinolines and poly (2, 6-naphthylene)
1984	Electronic properties of doped organic polymers: A quantum-chemical study
1984	Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: An ab initio study of the geometry and electronic-structure modifications upon doping
1984	J. G. Fripiat, JM Andre, and RR Chance
1984	Electronic properties of polypyrrole: An ab initio Hartree–Fock study
1984	Doped Conjugated Polymers: Theory and Experiment
1984	The evidence for bipolarons in pyrrole polymers
1984	Redox Properties of Conjugated Polymers: A Successful Correlation of Theory and Experiment
1984	Towards Specific AB Initio Programs for Polymer Calculations
1984	The role of mobile organic radicals and ions (solitons, polarons and bipolarons) in the transport properties of doped conjugated polymers
1984	Bipolaron transport in doped conjugated polymers
1984	Optical study of poly‐β, β′‐dimethylpyrrole perchlorate: Evidence for bipolarons
1984	Polarons and bipolarons in polypyrrole: Evolution of the band structure and optical spectrum upon doing
1983	REDOX PROPERTIES OF CONJUGATED POLYMERS-A SUCCESSFUL CORRELATION OF THEORY AND EXPERIMENT
1983	Chain-length dependence of electronic and electrochemical properties of conjugated systems: polyacetylene, polyphenylene, polythiophene, and polypyrrole
1983	Theoretical studies of localization phenomena in excited states of polyene chains
1983	Electronic properties of sulfur containing conjugated polymers
1983	Exchange, correlation, and band gaps in conjugated linear chains
1983	Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide
1983	Neutral and charged soliton defects in polyacetylene
1983	Documentation for an ab initio polymer program (PLH)
1983	THEORETICAL STUDIES OF THE PHYSICS OF CHARGED DEFECT FORMATION IN DOPED ORGANIC POLYMERS: TOWARDS A COHERENT THEORETICAL PICTURE
1983	Cancellation of low order electric moments of the unit cell: An efficient way of calculating crystal field effects in Hartree–Fock computations on periodic systems
1983	Solitons and polarons in polyacetylene: Self-consistent-field calculations of the effect of neutral and charged defects on molecular geometry
1983	Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and …
1983	Bipolarons in polypyrrole chains
1983	effective Hamiltonian technique for nitrogen containing polymers: electronic structure of polypyrrole pyrolized polyacrylonitrile paracyanogen polymethineimine
1982	Ab initio effective Hamiltonian study of the electronic properties of conjugated polymers
1982	Comparative Theoretical Study of the Doping of Conjugated Polymers: Polyacetylene and Polyparaphenylene
1982	Structural basis for semiconducting and metallic polymer dopant systems
1982	Conducting complexes of conjugated polymers: a comparative study
1982	Electronic structure of highly conducting poly-(-phenylene) chains: An ab initio Hartree-Fock study
1982	Valence effective Hamiltonian study of the electronic structure of poly(p‐phenylene) and poly(p‐phenylene sulfide)
1982	Comparative theoretical study of the doping of conjugated polymers: polarons in polyacetylene and polyparaphenylene
1982	Ab initio Hartree—Fock calculations of model polyacetylene chains using a Christoffersen basis set
1982	CHARGED DEFECT STATES IN POLYACETYLENE AND POLYPARAPHENYLENE
1982	Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride,(SN) x, chain
1981	CRITICAL-REVIEW OF THE ELECTRONIC-PROPERTIES OF POLYSULFUR NITRIDE (SN) X
1981	DESIGN CRITERIA FOR METALLIC AND SEMICONDUCTING PLASTICS
1981	Theoretical study of charge transfer and bond alternation in doped polyacetylene
1981	Macromolecular Metals and Semiconductors: A Comparative Study
1981	Some aspects of bonding and binding in polymeric chains
1981	A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetylene
1981	ACCEPTOR DOPING OF HIGHLY ORIENTED POLY (P-PHENYLENE SULFIDE)-OPTICAL AND ELECTRICAL-PROPERTIES
1981	Nonempirical studies of the electronic properties of highly conducting polymers
1981	Theoretical studies of charged defect states in doped polyacetylene and polyparaphenylene
1981	METALLIC AND SEMICONDUCTING POLYMERS-POSSIBLE NEW ENGINEERING PLASTICS
1981	Restricted Hartree-Fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium
1980	An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene
1980	Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers
1980	Recent advances in the quantum theory of polymers: proceedings of the workshop held in Namur (Belgium), February 11-14, 1979
1980	AMO in linear chains of hydrogen atoms revisited
1980	Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level
1978	On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers
1978	Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique
1978	Fourier Transformation Technique
1978	A floating spherical gaussian orbital model for polymers. II. An extended formalism and computational procedure for saturated and conjugated systems
1977	A Floating Spherical Gaussian Orbital (FSGO) model for polymers: calculation of X-ray diffraction structure factors

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