Photo of Jean-Luc Bredas(jlbredas)

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
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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.
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
Computational Chemistry 
Chemistry of Electronic and Photonic Materials - Part A 
Physical Chemistry 
Recent Grants
Logo of Center for Soft PhotoElectroChemical Systems (SPECS) funding agency
2022 $1.8MActive
Center for Soft PhotoElectroChemical Systems (SPECS)
Logo of Understanding Assembly Pathways of Conjugated Polymers, Small Molecules, and their Blends: A Multi-scale Computational Approach funding agency
2022 $285.0KActive
Understanding Assembly Pathways of Conjugated Polymers, Small Molecules, and their Blends: A Multi-scale Computational Approach
Logo of Novel Electronic, Excitonic, and Optical Features in 2D Lead-Halide Hybrid Perovskites Via Tuning of the Electronic Couplings Between Organic Spacers and Inorganic Layers funding agency
2022 $223.4KActive
Novel Electronic, Excitonic, and Optical Features in 2D Lead-Halide Hybrid Perovskites Via Tuning of the Electronic Couplings Between Organic Spacers and Inorganic Layers
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2021 $1.9MActive
DMREF: Computational Chemistry to Accelerate Development of Long Wave Infrared Polymers
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2021 $175.0KActive
Proposed Sixth Year Program for MURI Center for Advanced Organic Photovoltaics: Pushing Non-Fullerene Acceptors Further
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2020 $640.0KActive
Molecular Design of Highly Efficient Organic Solar Cells Based on Nonfullerene Acceptors
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2021 $290.7K
Design of Organic and Hybrid Organic-Inorganic Materials for Electronic Applications: Improving Device Efficiency Through Three-Dimensional Immersive Visualization
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2020 $150.0K
Molecular Design of Efficient TADF Emitters for OLEDs Based on Coplanar Pi-Conjugated Structures
Logo of The Center for Advanced 2D Organic Networks funding agency
2020 $103.0K
The Center for Advanced 2D Organic Networks
Logo of Theoretical Description of Two-Dimensional Covalent Organic Frameworks (SD COFs) funding agency
2020 $96.7K
Theoretical Description of Two-Dimensional Covalent Organic Frameworks (SD COFs)
2022ABOR votes to confirm 5 new UArizona Regents Professors 
2013Three UA Faculty Members Inducted as Regents' Professors, Two as Distinguished Professors 
2010UA Inaugurates Collaborative Research Lab with French Universities 
2008MarsQuest Planetarium Show Opens Thursday at Flandrau 
2002Year in Review 2002: Incredible Science 
2002UA Scientist Listed Among 100 Most-Cited Researchers in Chemistry 
2002Angel Lecture Previews 21st Century Telescopes 
2002Speaking of_ Dec. 2001-Jan. 2002 
2001Italian Firm Awards Science Prize to UA's Jean-Luc Br 
2001Bell Labs Physicist Who Developed Pure Organic Crystals Is Optics Valley Lecturer 
2001Mars Is Hot in June at Flandrau 
2001UA Scientists Are Developing 'Self-Assembling' Solar Cells 
2000Belgium Awards Major Science Prize to UA's Jean-Luc Bredas 
2000Newest Series of Lectures 
20002000 Year in Review: Science Faculty, Students Reach for Stars in Creative Endeavors 
20002000 Nobel Laureate to Launch UA Optics Valley Lecture Series Nov. 9 
2000Big Turnout for Heeger's Optics Valley Lecture 
Publications (1608)
2023Identifying electronic states of Covalent Organic Frameworks using STM 
2022Tailoring on-surface molecular reactions and assembly through hydrogen-modified synthesis: From triarylamine monomer to 2D covalent organic framework 
2022Enhancement of thermally activated delayed fluorescence (TADF) in multi-resonant emitters via control of chalcogen atom embedding 
2022Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar cells 
2022HATCN on Ag (111): a Molecular Kondo Switch with Intrinsic Magnetic Bistability 
2022Purely organic emitters for multiresonant thermally activated delay fluorescence: design of highly efficient sulfur and selenium derivatives 
2022Controlled n‐Doping of Naphthalene‐Diimide‐Based 2D Polymers 
2022High‐performance ternary perovskite–organic solar cells 
2022Editorial for the special issue of Materials Horizons in honor of Seth Marder 
2022Lower limits for non-radiative recombination loss in organic donor/acceptor complexes 
2022Heterotriangulene-based covalent networks on noble metal surfaces studied through STM and TOF-SIMS 
2022Revealing the Crystalline Packing Structure of Y6 in the Active Layer of Organic Solar Cells: The Critical Role of Solvent Additives 
2022Spacer engineering of diammonium‐based 2D perovskites toward efficient and stable 2D/3D heterostructure perovskite solar cells 
2022Resolving atomic-scale interactions in non-fullerene acceptor organic solar cells by high-field NMR crystallography 
2022Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics 
2022A new path to highly conducting n-doped π-conjugated polymers 
2022Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations 
2022Towards Efficient and Stable Donor‐Acceptor Luminescent Radicals 
2022Ring-to-Chain Structural Relaxation of Elemental Sulfur upon Photoexcitation 
2022Limiting factors for charge generation in low-offset fullerene-based organic solar cells 
2022Engineering surface orientations for efficient and stable hybrid perovskite single-crystal solar cells 
2022Electronic 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 
2022Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation 
2022Electronic Spin Qubit Candidates Arrayed within Layered Two-Dimensional Polymers 
2022Emergence of a Two-Dimensional Topological Dirac Semimetal Phase in a Phthalocyanine-Based Covalent Organic Framework 
2022Understanding the Double Doping of Organic Semiconductors Via State Energy Renormalization upon Charging 
2022Electronic 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 … 
2022Access to sensitive near infrared circularly polarized light detection via non-fullerene acceptor blends 
2022Spacer Engineering of Diammonium‐Based 2D Perovskites toward Efficient and Stable 2D/3D Heterostructure Perovskite Solar Cells (Adv. Energy Mater. 2/2022) 
2022Resolving atomic‐scale interactions in nonfullerene acceptor organic solar cells with solid‐state NMR spectroscopy, crystallographic modelling, and molecular dynamics simulations 
2022Direct Characterization of Type‐I Band Alignment in 2D Ruddlesden–Popper Perovskites 
2022Asymmetric electron acceptor enables highly luminescent organic solar cells with certified efficiency over 18% 
2022Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and … 
2022Organic self-assembled monolayers on superconducting NbSe2: interfacial electronic structure and energetics* 
2022Energy transfer processes in hyperfluorescent organic light-emitting diodes 
2022Ground-State Spin Dynamics in d1 Kagome-Lattice Titanium Fluorides 
2022Organic Higher-Order Topological Insulators: Heterotriangulene-Based Covalent Organic Frameworks 
2021Scanning Tunneling Microscopy and Spectroscopy of Heterotriangulene-based 2D Polymers 
2021Molecular packing in the active layers of organic solar cells based on non-fullerene acceptors: Impact of isomerization on charge transport, exciton dissociation, and … 
2021Quantitative Description of the Lateral Growth of Two-Dimensional Covalent Organic Frameworks Reveals Self-Templation Effects 
2021Thermally conductive ultra-low-k dielectric layers based on two-dimensional covalent organic frameworks 
2021Impact of Structural Defects on the Elastic Properties of Two-Dimensional Covalent Organic Frameworks (2D COFs) under Tensile Stress 
2021Molecular packing of non-fullerene acceptors for organic solar cells: Distinctive local morphology in Y6 vs. ITIC derivatives 
2021High-Efficiency Organic Solar Cells Based on Polymer Donors: The Impact of Non-Fullerene Acceptors 
2021Thermally activated delayed fluorescence properties of trioxoazatriangulene derivatives modified with electron donating groups 
2021Controlling on-surface synthesis of 2D covalent organic networks using hydrogen 
2021A unified description of non-radiative voltage losses in organic solar cells 
2021The Role of Intermolecular Interactions on the Performance of Organic Thermally Activated Delayed Fluorescence (TADF) Materials 
2021Robust Molecular Dipole‐Enabled Defect Passivation and Control of Energy‐Level Alignment for High‐Efficiency Perovskite Solar Cells 
2021Molecular Packing of Non-Fullerene Acceptors for Organic Solar Cells: Distinctive Local Morphology in Y6 Versus ITIC Derivatives 
2021Impact of Imine Bond Orientations on the Geometric and Electronic Structures of Imine‐based Covalent Organic Frameworks 
2021Organic Photovoltaics: Understanding the Preaggregation of Polymer Donors in Solution and Its Morphological Impact 
2021Nanoscale insight into intermolecular interactions in organic photovoltaic blends using solid state NMR spectroscopy 
2021Luminescence and Stability Enhancement of Inorganic Perovskite Nanocrystals via Selective Surface Ligand Binding 
2021Manipulation of hot carrier cooling dynamics in two-dimensional Dion–Jacobson hybrid perovskites via Rashba band splitting 
2021Developing molecular-level models for organic field-effect transistors 
2021Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low‐Disorder Molecular Semiconductors 
2021Impact of chemical modifications on the luminescence properties of organic neutral radical emitters 
2021Molecular Packing of 
2020Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters 
2020Modulation of broadband emissions in two-dimensional⟨ 100⟩-oriented ruddlesden–popper hybrid perovskites 
2020Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells 
2020Technical Groups Follow AIChE 
2020Revealing the Local Electronic Structure of a Single-Layer Covalent Organic Framework through Electronic Decoupling. 
2020Fast spin-flip enables efficient and stable organic electroluminescence from charge-transfer states 
2020Doping Modulation of the Charge Injection Barrier between a Covalent Organic Framework Monolayer and Graphene 
2020Structural and Electronic Impact of an Asymmetric Organic Ligand in Diammonium Lead Iodide Perovskites 
2020Organic solar cells based on non-fullerene small-molecule acceptors: impact of substituent position 
2020STM Characterization of hBN-Decoupled Covalent Organic Frameworks 
2020Scanning Probe Microscopy of Two Dimensional Covalent Organic Frameworks 
2020Modulation of Broadband Emissions in Two-Dimensional ⟨100⟩-Oriented Ruddlesden–Popper Hybrid Perovskites 
2020Organic photovoltaics: Relating chemical structure, local morphology, and electronic properties 
2020Emergent optical properties in crystalline, semiconducting 2D covalent organic framework/TMD heterostructures 
2020Dear Materials Community 
2020Two-dimensional charge-transfer molecules for poled polymer applications 
2020Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures 
2020Revealing the local electronic structure of a single-layer covalent organic framework through electronic decoupling 
2020Thermally activated delayed fluorescence sensitization for highly efficient blue fluorescent emitters 
2020Radiative and nonradiative recombinations in organic radical emitters: The effect of guest–host interactions 
2020Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends 
2020Mechanism of Formation of Benzotrithiophene-Based Covalent Organic Framework Monolayers on Coinage-Metal Surfaces: C–C Coupling Selectivity and Monomer–Metal Interactions 
2020Correction: Characterization of the Valence and Conduction Band Levels of n= 1 2D Perovskites: A Combined Experimental and Theoretical Investigation (Advanced Energy Materials … 
2020Understanding charge transport in donor/acceptor blends from large-scale device simulations based on experimental film morphologies 
2020Suppression of Concentration Quenching in Ortho‐Substituted Thermally Activated Delayed Fluorescence Emitters 
2020Hyperfluorescence-Based Emission in Purely Organic Materials: Suppression of Energy-Loss Mechanisms via Alignment of Triplet Excited States 
2020Theoretical investigation of chain flexibility in polythiophene and polypyrrole 
2020Electronically Coupled 2D Polymer/MoS2 Heterostructures 
2020Organic neutral radical emitters: Impact of chemical substitution and electronic-state hybridization on the luminescence properties 
2020Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals 
2020Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals 
2020Humidity sensing through reversible isomerization of a covalent organic framework 
2020Research data supporting Fast Spin-Flip Enables Efficient and Stable Organic Electroluminescence from Charge-Transfer States 
2020A Novel Mitigation Mechanism for Photo‐Induced Trapping in an Anthradithiophene Derivative Using Additives 
2019Unlocking the Effect of Trivalent Metal Doping in All-Inorganic CsPbBr3 Perovskite 
2019Nonfullerene Small‐Molecule Acceptors for Organic Photovoltaics: Understanding the Impact of Methoxy Substitution Position on Molecular Packing and Electron‐Transfer Properties 
2019Chemical Control over Nucleation and Anisotropic Growth of Two-Dimensional Covalent Organic Frameworks 
2019CCDC 1960813: Experimental Crystal Structure Determination: 5, 6, 11, 12-tetrakis (phenylethynyl) tetracene 
2019Synergistic use of bithiazole and pyridinyl substitution for effective electron transport polymer materials 
2019CCDC 1890867: Experimental Crystal Structure Determination: 5, 12-bis ((trimethylsilyl) ethynyl)-6, 11-diphenyl-5, 12-epidioxytetracene 
2019Nanoscrolls formed from two-dimensional covalent organic frameworks 
2019CCDC 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 … 
2019Emergence of an Antiferromagnetic Mott Insulating Phase in Hexagonal π‐Conjugated Covalent Organic Frameworks 
2019Chemical Stabilities of the Lowest Triplet State in Aryl Sulfones and Aryl Phosphine Oxides Relevant to OLED Applications 
2019The influence of impurities on the charge carrier mobility of small molecule organic semiconductors 
2019Critical role of intermediate electronic states for spin-flip processes in charge-transfer-type organic molecules with multiple donors and acceptors 
2019Nucleation–elongation dynamics of two-dimensional covalent organic frameworks 
2019All-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 
2019Dynamically Switching the Electronic and Electrostatic Properties of Indium–Tin Oxide Electrodes with Photochromic Monolayers: Toward Photoswitchable Optoelectronic Devices 
2019Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders 
2019Charge-transfer electronic states in organic solar cells 
2019An Electrifying Choice for the 2019 Chemistry Nobel Prize: Goodenough, Whittingham, and Yoshino 
2019CCDC 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 … 
2019Tuning hot carrier cooling dynamics by dielectric confinement in two-dimensional hybrid perovskite crystals 
2019CCDC 1910527: Experimental Crystal Structure Determination 
2019Electronic structure of two-dimensional π-conjugated covalent organic frameworks 
2019Quantum‐Chemical Evaluation of Impact of Chlorination versus Fluorination on the Electronic Properties of Donors and Acceptors for Organic Solar Cells 
2019Pathway complexity in the stacking of imine-linked macrocycles related to two-dimensional covalent organic frameworks 
2019Local Electronic Structure of Molecular Heterojunctions in a Single‐Layer 2D Covalent Organic Framework 
2019Design and synthesis of two-dimensional covalent organic frameworks with four-arm cores: prediction of remarkable ambipolar charge-transport properties 
2019Charge‐Transport Properties of F6TNAP‐Based Charge‐Transfer Cocrystals 
2019Low Energetic Disorder in Small-Molecule Non-Fullerene Electron Acceptors 
2019Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF) 
2019Demonstrating Band Design in Two-Dimensional Covalent Organic Frameworks 
2019Short excited-state lifetimes enable photo-oxidatively stable rubrene derivatives 
2019High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle 
2019Quantum Well Energetics of an n = 2 Ruddlesden–Popper Phase Perovskite 
2019Acceptor Gradient Polymer Donors for Non-Fullerene Organic Solar Cells 
2019Recent advances in the computational characterization of π-conjugated organic semiconductors 
2018Quasi-one-dimensional charge transport can lead to nonlinear current characteristics in organic field-effect transistors 
2018A thiazole–naphthalene diimide based n-channel donor–acceptor conjugated polymer 
2018Fused electron deficient semiconducting polymers for air stable electron transport 
20181.1 Theoretical Aspects 
2018Halogen migration in hybrid perovskites: the organic cation matters 
2018Discovery of non-linear optical materials by function-based screening of multi-component solids 
2018Assessment of the Factors Influencing Charge-Carrier Mobility Measurements in Organic Field-Effect Transistors 
2018Assessing the nature of the charge-transfer electronic states in organic solar cells 
2018Impact of Hydroxylation and Hydration on the Reactivity of α‐Fe2O3 (0001) and (102) Surfaces under Environmental and Electrochemical Conditions 
2018Enhanced conjugated polymer nanofiber network formation by synergistic effect of solution shearing and dielectric layer modification 
2018Every Atom Counts: Elucidating the Fundamental Impact of Structural Change in Conjugated Polymers for Organic Photovoltaics 
2018Layer-dependent Rashba band splitting in 2D hybrid perovskites 
2018Near-infrared electroluminescence and low threshold amplified spontaneous emission above 800 nm from a thermally activated delayed fluorescent emitter 
2018Polymer-acceptor bulk heterojunction solar cells: Establishing relationships among polymer chemical structure, polymer packing, and polymer-acceptor mixing 
2018Quantitative relations between interaction parameter, miscibility and function in organic solar cells 
2018Impact of organic spacers on the carrier dynamics in 2D hybrid lead-halide perovskites 
2018Two-dimensional pi-conjugated covalent organic networks: Establishing chemical structure-electronic properties relationships 
2018Electrode work function engineering with phosphonic acid monolayers and molecular acceptors: charge redistribution mechanisms 
2018Bulk heterojunction solar cells: Impact of minor structural modifications to the polymer backbone on the polymer–fullerene mixing and packing and on the fullerene–fullerene … 
2018Small polaron in zero-dimensional perovskite Cs4PbBr6 
2018Bond ellipticity alternation: an accurate descriptor of the nonlinear optical properties of π-conjugated chromophores 
2018Efficient Electron Mobility in an All-Acceptor Napthalenediimide-Bithiazole Polymer Semiconductor with Large Backbone Torsion 
2018D, Aléo, A.; Ribierre, J.-C.; Adachi, C. Near-Infrared Electroluminescence and Low Threshold Amplified Spontaneous Emission above 800 nm from a Thermally Activated Delayed … 
2018Tuning the Electronic Structure of Two-Dimensional Covalent Organic Frameworks (2D-COFs) by an Asymmetrical Bonding Scheme 
2018Synthesis and properties of isoindigo and benzo[1,2-b:4,5-b′]bis[b]benzothiophene oligomers 
2018Design strategy for efficient thermally activated delayed fluorescence (TADF) organic emitters: From twisted to planar structures 
2018Electro-active pi-Conjugated Oligomers and Polymers A Molecular Picture of Charge-Transfer Processes 
2018Effects 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 … 
2018Halogen migration and surface degradation in hybrid perovskites (Conference Presentation) 
2018Point Defects and Green Emission in Zero-Dimensional Perovskites 
2018Dynamically switching the surface electronic and electrostatic properties of indium tin oxide electrodes with photochromic monolayers 
2018Isoindigo‐3, 4‐Difluorothiophene Polymer Acceptors Yield “All‐Polymer” Bulk‐Heterojunction Solar Cells with over 7% Efficiency 
2018Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight 
2018Impact of phonon dispersion on nonlocal electron–phonon couplings in organic semiconductors: the naphthalene crystal as a case study 
2018Design rules for minimizing voltage losses in high-efficiency organic solar cells 
2018Impact of solution temperature-dependent aggregation on the solid-state packing and electronic properties of polymers for organic photovoltaics 
2018Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation 
2018Langmuir–Blodgett thin films of diketopyrrolopyrrole-based amphiphiles 
2018CCDC 1590308: Experimental Crystal Structure Determination 
2018High-efficiency electroluminescence and amplified spontaneous emission from a thermally activated delayed fluorescent near-infrared emitter 
2018Large Out-of-Plane Deformations of Two-Dimensional Covalent Organic Framework (COF) Sheets 
2018Local Electronic Structure of Molecular Heterojunctions in a Single-Layer 2D Covalent Organic Framework 
2018Modeling of actual‐size organic electronic devices from efficient molecular‐scale simulations 
2018Hydrolytic Stability of Boronate Ester‐Linked Covalent Organic Frameworks 
2018Solid-State Polarization, Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional 
2018Donor conjugated polymers with polar side chain groups: The role of dielectric constant and energetic disorder on photovoltaic performance 
2018Increased exciton delocalization of polymer upon blending with fullerene 
2018CCDC 1590307: Experimental Crystal Structure Determination: 2, 8-didodecylthieno [3', 2': 6, 7][1] benzothieno [3, 2-b] thieno [3, 2-g][1] benzothiophene 
2018Compound, light emitting material and organic light emitting element 
2018Crystal Engineering of Dibenzothiophenothieno[3,2-b]thiophene (DBTTT) Isomers for Organic Field-Effect Transistors 
2018Why Can High Charge-Carrier Mobilities be Achieved Along π-Conjugated Polymer Chains with Alternating Donor-Acceptor Moieties? 
2017Topological Transformation of π‐Conjugated Molecules Reduces Resistance to Crystallization 
2017Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description 
2017Effect of solid-state polarization on charge-transfer excitations and transport levels at organic interfaces from a screened range-separated hybrid functional 
2017Charge-transfer states in organic solar cells: Understanding the impact of polarization, delocalization, and disorder 
2017Impact of position of electron withdrawing cyano groups on nonlinear optical properties of centrosymmetric donor‐π‐acceptor system 
2017Direct-Indirect Nature of the Bandgap in Lead-Free Perovskite Nanocrystals 
2017Noncovalent Interactions in Organic Electronic Materials 
2017Pyridine-induced dimensionality change in hybrid perovskite nanocrystals 
2017Kinetic monte carlo modeling of charge carriers in organic electronic devices: suppression of the self-interaction error 
2017Substituent effect on stability for rubrene analogues 
2017Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence (TADF) Materials 
2017Electronic structure of two-dimensional pi-conjugated networks: Impact of lattice symmetry 
2017Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells 
2017Impact of dielectric constant on the singlet–triplet gap in thermally activated delayed fluorescence materials 
2017Structural Variations to a Donor Polymer with Low Energy Losses 
2017Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing 
2017Assessment of Front-Substituted Zwitterionic Cyanine Polymethines for All-Optical Switching Applications 
2017Thieno[3,4‐c]Pyrrole‐4,6‐Dione‐Based Polymer Acceptors for High Open‐Circuit Voltage All‐Polymer Solar Cells 
2017Intrinsic Lead Ion Emissions in Zero-Dimensional Cs4PbBr6 Nanocrystals 
2017Electronic Properties of 1,5-Diaminonaphthalene:Tetrahalo-1,4-benzoquinone Donor–Acceptor Cocrystals 
2017Organic Field-Effect Transistors: A 3D Kinetic Monte Carlo Simulation of the Current Characteristics in Micrometer-Sized Devices 
2017Characterization of intrinsic hole transport in single-crystal spiro-OMeTAD 
2017A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures 
2017Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency 
2017Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells 
2017Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing 
2017Excitonic and polaronic properties of 2D hybrid organic–inorganic perovskites 
2017Local Electronic Structure of a Single-Layer Porphyrin-Containing Covalent Organic Framework 
2017Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations 
2017Organic Electronics: Does a Plot of the HOMO–LUMO Wave Functions Provide Useful Information? 
2017Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems 
2017MS115. P24 
2017Up-conversion intersystem crossing rates in organic emitters for thermally activated delayed fluorescence: impact of the nature of singlet vs triplet excited states 
2017Polaron self-localization in white-light emitting hybrid perovskites 
2017Molecular understanding of fullerene–electron donor interactions in organic solar cells 
2017Unipolar electron transport polymers: Thiazole based all-electron acceptor approaches for high mobility organic field-effect transistors 
2017Synthesis and Local Characterization of a Porphyrin-based Single-layer Covalent Organic Framework 
2017Computational design of functional materials 
2017Open‐Circuit Voltage in Organic Solar Cells: The Impacts of Donor Semicrystallinity and Coexistence of Multiple Interfacial Charge‐Transfer Bands 
2017Impact of Active Layer Morphology on Bimolecular Recombination Dynamics in Organic Solar Cells 
2017Molecular behavior of zero-dimensional perovskites 
2017Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility 
2017Nucleation and growth of covalent organic frameworks from solution: the example of COF-5 
2017Probing the local electronic structure of a porphyrin-based single-layer covalent organic framework using STS 
2017Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single Crystals 
2017Reduction of the work function of gold by N-heterocyclic carbenes 
2017Small polarons in 2D perovskites 
2016Phosphonic acids for interfacial engineering of transparent conductive oxides 
2016Research data supporting “High operational and environmental stability of high-mobility conjugated polymer field-effect transistors achieved through the use of molecular additives” 
2016Spectroscopy and control of near-surface defects in conductive thin film ZnO 
2016An Introduction to the Electronic Structure of π-Conjugated Molecules and Polymers, and to the Concept of Electronic Bands 
2016Charge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT) 
2016Work function reduction by a redox-active organometallic sandwich complex 
2016Impact of fluorine substituents on π‐conjugated polymer main‐chain conformations, packing, and electronic couplings 
2016Molecular Understanding of Fullerene - Electron Donor Interactions in Organic Solar Cells 
2016Understanding the Relationships Among Molecular Structure, Excited-State Properties, and Polarizabilities of π-Conjugated Chromophores 
2016Benchmarking Density Functional Theory Approaches for the Description of Symmetry-Breaking in Long Polymethine Dyes 
2016Photovoltaic concepts inspired by coherence effects in photosynthetic systems 
2016Characterizing the Polymer:Fullerene Intermolecular Interactions 
2016CCDC 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 
2016Benchmarking density functional theory approaches for the description of symmetry breaking in long polymethine dyes 
2016CCDC 1440982: Experimental Crystal Structure Determination : 4,8-bis(1-benzofuran-2-yl)-2,6-dihexyl[1,3]thiazolo[5,4-f][1,3]benzothiazole 
2016Correction: Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs 
2016Non-Covalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals 
2016Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer 
2016Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering 
2016Effect of molecular packing and charge delocalization on the nonradiative recombination of charge‐transfer states in organic solar cells 
2016Packing and Disorder in Substituted Fullerenes 
2016Nature of the binding interactions between conjugated polymer chains and fullerenes in bulk heterojunction organic solar cells 
2016CCDC 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 
2016Surface polarization drives photoinduced charge separation at the P3HT/water interface 
2016Polarization Energies at Organic–Organic Interfaces: Impact on the Charge Separation Barrier at Donor–Acceptor Interfaces in Organic Solar Cells 
2016Noncovalent interactions and impact of charge penetration effects in linear oligoacene dimers and single crystals 
2016Materials Horizons 
2016Charge Transport in Crystalline Organic Semiconductors 
2016Electronic structure of quasi-one-dimensional and two-dimensional pi-conjugated polymers with small carrier effective masses 
2016Thieno[3,4-c]pyrrole-4,6-dione-3,4-difluorothiophene Polymer Acceptors for Efficient All-Polymer Bulk Heterojunction Solar Cells 
2016Charge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene), PBTTT 
2016Effect of Substituents on the Electronic Structure and Degradation Process in Carbazole Derivatives for Blue OLED Host Materials 
2016Strain effects on the work function of an organic semiconductor 
2016Ionization energies, electron affinities, and polarization energies of organic molecular crystals: quantitative estimations from a polarizable continuum model (PCM)-tuned range … 
2016Theoretical evaluation of center-substituted zwitterionic polymethines for all-optical switching applications 
2016Award 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 
2016Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells 
2016Unipolar Electron Transport Polymers: A Thiazole Based All-Electron Acceptor Approach 
2016Efficient naphthalenediimide-based hole semiconducting polymer with vinylene linkers between donor and acceptor units 
2016Passivation of Molecular n-Doping: Exploring the Limits of Air Stability 
2016DFT 101 and Applications to π-Conjugated Systems 
2016Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings 
2016Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review 
2016Thieno [3, 4‐c] pyrrole‐4, 6‐dione‐3, 4‐difluorothiophene Polymer Acceptors for Efficient All‐Polymer Bulk Heterojunction Solar Cells 
2016The WSPC Reference on Organic Electronics: Organic Semiconductors: in 2 Volumes. Fundamental Aspects of Materials and Applications 
2016On the nature of polymer/fullerene intermolecular interactions and their impact on the performance of organic solar cells 
2016CCDC 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 
2016Limits for Recombination in a Low Energy Loss Organic Heterojunction 
2016High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives 
2016Dynamics at the donor/acceptor interface in organic solar cells 
2016CCDC 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 
2016Improving the Stability of Organic Semiconductors: Distortion Energy versus Aromaticity in Substituted Bistetracene 
2016Accurate ionization potentials and electron affinities of acceptor molecules I. Reference data at the CCSD (T) complete basis set limit 
2016Characterizing the polymer: Fullerene intermolecular interactions 
2016Correction: tetraaryl pyrenes 
2016Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge-Transfer States in Organic Solar Cells 
2016Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit 
2016To bend or not to bend–are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? 
2016Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors 
2016Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach 
2016Benchmarking Post-Hartree–Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches 
2016Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model 
2015Distinguishing the effects of bond-length alternation versus bond-order alternation on the nonlinear optical properties of π-conjugated chromophores 
2015CCDC 1015953: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-phenoxyphenyl)pyrene 
2015Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno [3, 2-b: 2′, 3′-d] thiophene 
2015Unconventional, Chemically Stable, and Soluble Two-Dimensional Angular Polycyclic Aromatic Hydrocarbons: From Molecular Design to Device Applications 
2015Electron-phonon coupling in organic semiconductors 
2015CCDC 1048481: Experimental Crystal Structure Determination : 2,2'-dicyclohexyl-1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-1H,1'H-2,2'-bibenzimidazole 
2015Heteroannulated acceptors based on benzothiadiazole 
2015Mode-selective vibrational modulation of charge transport in organic electronic devices 
2015Reliable prediction with tuned range-separated functionals of the singlet–triplet gap in organic emitters for thermally activated delayed fluorescence 
2015Molecular-scale understanding of cohesion and fracture in P3HT: fullerene blends 
2015Molecular engineering of nonhalogenated solution-processable bithiazole-based electron-transport polymeric semiconductors 
2015CCDC 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 … 
2015Temperature-mediated polymorphism in molecular crystals: The impact on crystal packing and charge transport 
2015CCDC 1044326: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-t-butylphenyl)pyrene 
2015Supramolecular assembly of complementary cyanine salt J-aggregates 
2015CCDC 1018246: Experimental Crystal Structure Determination: 5, 5'-bis (4-(hexyloxy) phenyl)-2, 2'-bi-1, 3, 4-oxadiazole 
2015CCDC 1015949: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(3,5-bis(trifluoromethyl)phenyl)pyrene 
2015Dithieno[3,2-a:2',3'-c]phenazine-based Chemical Probe for Anions: A Spectroscopic Study of Binding 
2015Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs 
2015CCDC 1048481: Experimental Crystal Structure Determination: 2, 2'-dicyclohexyl-1, 1', 3, 3'-tetramethyl-2, 2', 3, 3'-tetrahydro-1H, 1'H-2, 2'-bibenzimidazole 
2015Comparison of the Impact of Zinc Vacancies on Charge Separation and Charge Transfer at ZnO/Sexithienyl and ZnO/Fullerene Interfaces 
2015The Density of States and the Transport Effective Mass in a Highly Oriented Semiconducting Polymer: Electronic Delocalization in 1D. 
2015Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes 
2015Controllable molecular aggregation and fluorescence properties of 1, 3, 4-oxadiazole derivative 
2015CCDC 1011330: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-fluorophenyl)pyrene 
2015Mode-selective vibrational control of charge transport in -conjugated molecular materials 
2015A Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends 
2015Nonlinear Optical Properties of XPh4 (X = B-, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability 
2015Molecular Engineering of Non-Halogenated Solution-Processable Bithiazole based Electron Transport Polymeric Semiconductors 
2015Dynamics, miscibility, and morphology in polymer: molecule blends: the impact of chemical functionality 
2015Electronic structure of the perylene–zinc oxide interface: Computational study of photoinduced electron transfer and impact of surface defects 
2015CCDC 1048482: Experimental Crystal Structure Determination : 2,2'-diferrocenyl-1,1',3,3'-tetramethyl-2,2',3,3'-tetrahydro-1H,1'H-2,2'-bibenzimidazole 
2015Electronic structure of pi-conjugated materials for organic electronics applications 
2015Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality 
2015CCDC 1019650: Experimental Crystal Structure Determination : (dibenzo[c,pqr]tetraphene-7,14-diyldiethyne-2,1-diyl)bis(trimethylsilane) 
2015Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM) 
2015CCDC 1011328: Experimental Crystal Structure Determination : 1,3,6,8-tetrakis(4-(methylsulfanyl)phenyl)pyrene 
2015CCDC 1039264: Experimental Crystal Structure Determination: 2, 2', 2'', 2'''-pyrene-1, 3, 6, 8-tetrayltetrathiophene 
2015Mixed-Stack Architecture and Solvatomorphism of Trimeric Perfluoro-ortho-Phenylene Mercury complexes with Dithieno[3,2-b:2',3'-d]thiophene 
2015Integer Charge Transfer and Hybridization at an Organic Semiconductor/Conductive Oxide Interface 
2015Dithieno [3, 2-a: 2′, 3′-c] phenazine-based chemical probe for anions: a spectroscopic study of binding 
2015Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects 
2015Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state 
2015The WSPC Reference on Organic Electronics: Organic Semiconductors 
2015Computational description of donor-acceptor pi-conjugated materials for organic photovoltaics applications 
2015Entanglements in P3HT and their influence on thin‐film mechanical properties: Insights from molecular dynamics simulations 
2015n‐Dopants Based on Dimers of Benzimidazoline Radicals: Structures and Mechanism of Redox Reactions 
2015Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes 
2015Recent progress in organic electronics and photonics: A perspective on the future of organic devices 
2015CCDC 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 
2015Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study 
2015CCDC 1025419: Experimental Crystal Structure Determination: bisthieno [3, 2-b: 2', 3'-d] thiophene 
2015Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties 
2015Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence (TADF) 
2015Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of Ï€-Conjugated Chromophores 
2014Tailoring Electron‐Transfer Barriers for Zinc Oxide/C60 Fullerene Interfaces 
2014Effect of bulky substituents on thiopyrylium polymethine aggregation in the solid state: A theoretical evaluation of the implications for all-optical switching applications 
2014Impact of Functionalized Polystyrenes as the Electron Injection Layer on Gold and Aluminum Surfaces: A Combined Theoretical and Experimental Study 
2014Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review 
2014CCDC 1005759: Experimental Crystal Structure Determination : (mu2-eta4,eta4-Bi-cyclopentadienyl)-bis(eta5-cyclopentadienyl)-di-rhodium 
2014Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems 
2014Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport 
2014Correlating non-geminate recombination with film structure: a comparison of polythiophene: fullerene bilayer and blend films 
2014Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces 
2014Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study 
2014When electrons leave holes in organic solar cells 
2014Ring substituents mediate the morphology of PBDTTPD-PCBM bulk-heterojunction solar cells 
2014CCDC 1005760: Experimental Crystal Structure Determination : (mu2-eta4,eta4-1,2,3,4,5-Pentamethyl-bi-cyclopentadienyl)-(eta5-cyclopentadienyl)-(eta5-pentamethyl-cyclopentadienyl)-di-rhodium 
2014Multiscale Modelling of Organic and Hybrid Photovoltaics 
2014Defect‐Driven Interfacial Electronic Structures at an Organic/Metal‐Oxide Semiconductor Heterojunction 
2014Low trap density of states in solution-deposited organic semiconductors by Vibration Assisted Crystallization 
2014Theoretical investigation of the degradation mechanisms in host and guest molecules used in OLED active layers 
2014Transparent conducting oxides of relevance to organic electronics: Electronic structures of their interfaces with organic layers 
2014Impact 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 
2014Electronic structure at the interface between rubrene and perylenediimide single crystals: Impact of interfacial charge transfer and its modulation 
2014Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths 
2014Small optical gap molecules and polymers: using theory to design more efficient materials for organic photovoltaics 
2014Interfaces: Structure and Disorder in Squaraine–C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor … 
2014Nonlinear optical applications of conjugated materials: Polymethine dyes for all-optical switching applications 
2014Description of the electronic and optical processes in organic solar cells from a multiscale computational approach 
2014Electronic properties of mixed-stack organic charge-transfer crystals 
2014CCDC 1005758: Experimental Crystal Structure Determination : (mu2-eta5,eta5-Bi-(2,4,6-triethylcyclohexa-2,4-dien-1-yl))-bis(eta5-pentamethyl-cyclopentadienyl)-di-ruthenium 
2014Polymethine materials with solid-state third-order optical susceptibilities suitable for all-optical signal-processing applications 
2014Design of organic chromophores for all-optical signal processing applications 
2014Modification of the Gallium‐Doped Zinc Oxide Surface with Self‐Assembled Monolayers of Phosphonic Acids: A Joint Theoretical and Experimental Study 
2014Structure and Disorder in Squaraine–C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor–Acceptor … 
2014Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers 
2014Vibronic coupling in the ground state of oligoacene cations: the performance of range-separated hybrid density functionals 
2014Dimers of Nineteen‐Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths 
2014Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene 
2014CCDC 1005761: Experimental Crystal Structure Determination : (mu2-eta4,eta4-Bi-(2,3,4,5-tetramethyl-cyclopentadienyl))-bis(eta5-pentamethyl-cyclopentadienyl)-di-rhodium 
2014Unified photoemission spectroscopic picture of defect-driven charge carrier physics at an organic semiconductor/metal oxide interface 
2014Temperature-mediated polymorphism: impact on packing motifs and charge transport 
2014Orientation and reaction chemistry of phosphonic acid-modified indium-zinc oxide surfaces in organic photovoltaic devices 
2014Theoretical study on molecular packing and electronic structure of bi-1, 3, 4-oxadiazole derivatives 
2014Impact of Bulk Aggregation on the Electronic Structure of Streptocyanines: Implications for the Solid-State Nonlinear Optical Properties and All-Optical Switching Applications 
2014CCDC 1005762: Experimental Crystal Structure Determination:(mu2-eta4, eta4-1, 2, 3, 4, 5-Pentamethyl-bi-cyclopentadienyl)-(eta5-cyclopentadienyl)-(eta5-pentamethyl … 
2014Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals 
2014Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals 
2014A density functional theory investigation of the electronic structure and spin moments of magnetite 
2014Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation 
2014CCDC 1005757: Experimental Crystal Structure Determination : (mu2-eta5,eta5-Bi-cyclohexa-2,4-dien-1-yl)-bis(eta5-pentamethyl-cyclopentadienyl)-di-iron 
2014Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals 
2014Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes 
2014DFT elucidation of materials properties 
2014Charge transport Pi-conjugated materials: A theoretical description 
2014Mind the gap! 
2014Substrate-induced variations of molecular packing, dynamics, and intermolecular electronic couplings in pentacene monolayers on the amorphous silica dielectric 
2014Back Cover: Dimers of Nineteen‐Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths (Chem. Eur. J. 47/2014) 
2014Rationalization of the selectivity in the optimization of processing conditions for high-performance polymer solar cells based on the polymer self-assembly ability 
2014Polymethines with macroscopic optical nonlinearities suitable for all-optical signal processing 
2014Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error 
201425th Anniversary Article: Design of Polymethine Dyes for All‐Optical Switching Applications: Guidance from Theoretical and Computational Studies 
2013Dipolar ferrocene and ruthenocene second-order nonlinear optical chromophores: a time-dependent density functional theory investigation of their absorption spectra 
2013Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective 
2013Intermixing at the Pentacene‐Fullerene Bilayer Interface: A Molecular Dynamics Study 
2013Work‐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 … 
2013Electronic and geometric structure of hybrid oxide-organic interfaces of relevance to OLED and OPV devices 
2013Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations 
2013Back Cover: Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations (Chem. Eur. J … 
2013Understanding the density functional dependence of DFT-calculated electronic couplings in organic semiconductors 
2013Vibration‐Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin‐Film Transistors 
2013Competing effects of fluorination on the orientation of aromatic and aliphatic phosphonic acid monolayers on indium tin oxide 
2013Understanding the Electronic Structure of Isoindigo in Conjugated Systems: A Combined Theoretical and Experimental Approach. 
2013Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations 
2013Nature of the Interfaces Between Stoichiometric and Under‐Stoichiometric MoO3 and 4, 4′‐N, N′‐dicarbazole‐biphenyl: A Combined Theoretical and Experimental Study 
2013Bis (carbazolyl) derivatives of pyrene and tetrahydropyrene: synthesis, structures, optical properties, electrochemistry, and electroluminescence 
2013Reflections on charge transport 
2013Role of band states and trap states in the electrical properties of organic semiconductors: Hopping versus mobility edge model 
2013Organic Thin‐Film Transistors: Vibration‐Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin‐Film Transistors (Adv. Mater. 48/2013) 
2013Orientation of phenylphosphonic acid self-assembled monolayers on a transparent conductive oxide: a combined NEXAFS, PM-IRRAS, and DFT study 
2013Density functional methods for functional Pi-electron systems 
2013Materials‐Scale Implications of Solvent and Temperature on [6, 6]‐Phenyl‐C61‐butyric Acid Methyl Ester (PCBM): A Theoretical Perspective 
2013Electronic structure, optical properties, and morphological aspects of pi-conjugated polymers and oligomers for organic solar cell applications 
2013Structural dependence of the optical properties of narrow bandgap semiconductors with orthogonal donor–acceptor geometries 
2013Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study 
2013Structure–processing–property correlations in solution-processed, small-molecule, organic solar cells 
2013Electronic and Charge-Transport Properties of the Au3(CH3NCOCH3)3 Crystal: A Density Functional Theory Study 
2013David Adler Lectureship Award in the Field of Materials Physics Lecture 
2013Benzo [1, 2-b: 6, 5-b′] dithiophene (dithiazole)-4, 5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport 
2013Electronic-structure theory of organic semiconductors: charge-transport parameters and metal/organic interfaces 
2013Healing contact 
2013Interface Dipole at Metallic Surfaces Covered by Methylthiolated and Perfluoromethylthiolated Self-Assembled Monolayers: Influence of the Basis set and Decomposition Scheme 
20132012: A Banner Year for Chemistry of Materials 
2013Characterization of charge-carrier transport in semicrystalline polymers: electronic couplings, site energies, and charge-carrier dynamics in poly (bithiophene-alt … 
2013Electronic polarization effects upon charge injection in oligoacene molecular crystals: description via a polarizable force field 
2013Charge-transfer excitations steer the Davydov splitting and mediate singlet exciton fission in pentacene 
2013Correction to “Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion” 
2013Charge transport in organic semiconductors: The interplay between electronic couplings and electron-phonon couplings 
2013Rubrene-based single-crystal organic semiconductors: synthesis, electronic structure, and charge-transport properties 
2013Multiscale computational approach for the desription of electronic and optical processes in organic semiconductor devices 
2013Cyanine‐Like Dyes with Large Bond‐Length Alternation 
2013Charge delocalization through benzene, naphthalene, and anthracene bridges in π-conjugated oligomers: an experimental and quantum chemical study 
2013The nature of the aluminum–aluminum oxide interface: A nanoscale picture of the interfacial structure and energy-level alignment 
2013Tuning the electronic and photophysical properties of heteroleptic iridium (III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective 
2013Electronic and optical processes in organic solar cells: Insights from a multiscale computational approach 
2012Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation 
2012Conjugated polymers: the novel science and technology of highly conducting and nonlinear optically active materials 
2012Integration of molecular mechanics simululations with X-ray diffraction to determine molecular packing in bulk heterojunction solar cells 
2012Charge-transport parameters of acenedithiophene crystals: realization of one-, two-, or three-dimensional transport channels through alkyl and phenyl derivatizations 
2012Factors governing intercalation of fullerenes and other small molecules between the side chains of semiconducting polymers used in solar cells 
2012Conjugated polymeric materials: opportunities in electronics, optoelectronics, and molecular electronics 
2012Ultralow doping in organic semiconductors: evidence of trap filling 
2012Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals 
2012Polymer-based solar cells: Understanding gained from a combined quantum-chemical/molecular simulations approach 
2012Combined quantum-chemical/molecular simulations approach to the description of electronic and optical processes in organic solar cells 
2012π‐Stacked Oligo (phenylene vinylene) s Based on Pseudo‐Geminal Substituted [2.2] Paracyclophanes: Impact of Interchain Geometry and Interactions on the Electronic Properties 
2012Controlled conjugated backbone twisting for an increased open-circuit voltage while having a high short-circuit current in poly (hexylthiophene) derivatives 
2012Binding modes of fluorinated benzylphosphonic acids on the polar ZnO surface and impact on work function 
2012The impact of molecular orientation on the photovoltaic properties of a phthalocyanine/fullerene heterojunction 
2012Organic electronics: Description of the geometric and electronic structure at organic-inorganic and organic-organic interfaces 
20122, 6-Diacylnaphthalene-1, 8: 4, 5-bis (dicarboximides): synthesis, reduction potentials, and core extension 
2012Unification of trap-limited electron transport in semiconducting polymers 
2012Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra 
2012Donor–acceptor copolymers of relevance for organic photovoltaics: a theoretical investigation of the impact of chemical structure modifications on the electronic and optical … 
2012Zinc oxide as a model transparent conducting oxide: a theoretical and experimental study of the impact of hydroxylation, vacancies, interstitials, and extrinsic doping on the … 
2012Carbazole-based materials as hole-transport materials in OLEDs 
2012Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors 
2012Département des Matériaux et Procédés 
2012DFT methods for conjugated materials: From benchmarks to functionals 
2012Tuning 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 … 
2012n‐Doping of Organic Electronic Materials Using Air‐Stable Organometallics: A Mechanistic Study of Reduction by Dimeric Sandwich Compounds 
2012Surface Modification of Indium‐Tin‐Oxide Via Self‐Assembly of a Donor‐Acceptor Complex: A Density Functional Theory Study 
2012Three-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Films 
2012Oriented Growth of Al2O3: ZnO Nanolaminates for Use as Electron‐Selective Electrodes in Inverted Polymer Solar Cells 
2012Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density … 
2012Closely stacked oligo (phenylene ethynylene) s: Effect of π-stacking on the electronic properties of conjugated chromophores 
2012Modelling the Al/Polythiophene Interface 
2012Synthesis, experimental and theoretical characterization, and field-effect transistor properties of a new class of dibenzothiophene derivatives: From linear to cyclic architectures 
2012Polymethine dyes for all-optical switching applications: a quantum-chemical characterization of counter-ion and aggregation effects on the third-order nonlinear optical response 
2012Electronic structure of carbazole-based phosphine oxides as ambipolar host materials for deep blue electrophosphorescence: a density functional theory study 
2012Synthetic principles directing charge transport in low-band-gap dithienosilole–benzothiadiazole copolymers 
2012Silver-decorated cylindrical nanopores: combining the third dimension with chemical enhancement for efficient trace chemical detection with SERS 
2012Recent advances in printable OLED materials and devices 
2012Use of X‐ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer‐fullerene bimolecular crystal 
2012Cover 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) 
2012Synthesis and characterization of naphthalene diimide/diethynylbenzene copolymers 
2012Impact of electronic coupling, symmetry, and planarization on one-and two-photon properties of triarylamines with one, two, or three diarylboryl acceptors 
2012where Ae is a fixed" external" contribution to the Gap due to the G skeleton 
2012Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR 
2012Electronic structure of pi-conjugated polymers: Recent theoretical advances 
2012On the relationship between bond-length alternation and many-electron self-interaction error 
2012Thermal narrowing of the electronic bandwidths in organic molecular semiconductors: impact of the crystal thermal expansion 
2012A universal method to produce low–work function electrodes for organic electronics 
2011Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length 
2011Quantum Mechanical Simulations of Organic Materials 
2011Design of efficient ambipolar host materials for organic blue electrophosphorescence: theoretical characterization of hosts based on carbazole derivatives 
2011Dithienopyrrole as a building block for small molecules and conjugated polymers: Comparison of electronic and optical properties to those of analogs based on bithiophene and … 
2011Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals 
2011Ground-state electronic structure in charge-transfer complexes based on carbazole and diarylamine donors 
2011Efficient green and blue electrophosphorescent light-emitting diodes using a combination of solution-and vacuum-processed materials 
2011Benzothiadiazole-dithienopyrrole donor–acceptor–donor and acceptor–donor–acceptor triads: synthesis and optical, electrochemical, and charge-transport properties 
2011Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ): A Density Functional Theory Study 
2011An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices 
2011Solution-processed organic solar cells with power conversion efficiencies of 2.5% using benzothiadiazole/imide-based acceptors 
2011BASF SE 67056 Ludwigshafen Germany 
2011Dithienopyrrole–quinoxaline/pyridopyrazine donor–acceptor polymers: synthesis and electrochemical, optical, charge-transport, and photovoltaic properties 
2011Impact of the interfacial nanostructures on the electronic processes in organic solar cells 
2011High-efficiency blue-green electrophosphorescent light-emitting devices using a bis-sulfone as host in the emitting layer 
2011Steric control of the donor/acceptor interface: implications in organic photovoltaic charge generation 
2011Evaluating the performance of DFT functionals in assessing the interaction energy and ground-state charge transfer of donor/acceptor complexes: tetrathiafulvalene … 
2011Polymers with carbazole-oxadiazole side chains as ambipolar hosts for phosphorescent light-emitting diodes 
2011Electronic processes at organic− organic interfaces: Insight from modeling and implications for opto-electronic devices 
2011Organic solar cells: A description of the electronic structure at the donor-acceptor interface 
2011Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors 
2011Fullerene–carbene Lewis acid–base adducts 
2011Preface to the Chemistry of Materials Special Issue on π-Functional Materials 
2011The nature of singlet excitons in oligoacene molecular crystals 
2011Theoretical investigation of triscarbazole derivatives as host materials for blue electrophosphorescence: effects of topology 
2011Assembly and Characterization of Well Defined High Molecular Weight Poly (p-phenylene) Polymer Brushes 
2011A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells 
2011The interaction of charge carriers with lattice phonons in oligoacene crystals 
2011Hexaazatriphenylene (HAT) versus tri‐HAT: The bigger the better? 
2011A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic … 
2011Solution-processed molecular bis (naphthalene diimide) derivatives with high electron mobility 
2011Mono-and dicarbonyl-bridged tricyclic heterocyclic acceptors: synthesis and electronic properties 
2010Organic-inorganic and organic-organic interfaces in organic solar cells 
2010Molecular understanding of the electronic and optical processes in organic solar cells: The challenges 
2010Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene 
2010Radical molecular wires 
2010Thiophene-rich fused-aromatic thienopyrazine acceptor for donor–acceptor low band-gap polymers for OTFT and polymer solar cell applications 
2010Theoretical study of the surface modification of indium tin oxide with trifluorophenyl phosphonic acid molecules: impact of coverage density and binding geometry 
2010Using End Groups to Tune the Linear and Nonlinear Optical Properties of Bis (dioxaborine)‐Terminated Polymethine Dyes 
2010Effect of absorption coefficient on the performance of organic photovoltaics based on vinylene linked copolymers 
2010Dithienopyrrole-based donor–acceptor copolymers: low band-gap materials for charge transport, photovoltaics and electrochromism 
2010Phosphine oxide derivatives as hosts for blue phosphors: A joint theoretical and experimental study of their electronic structure 
2010Comparison of Thiophene–Pyrrole Oligomers with Oligothiophenes: A Joint Experimental and Theoretical Investigation of Their Structural and Spectroscopic Properties 
2010Regiochemistry of poly (3-hexylthiophene): Synthesis and investigation of a conducting polymer 
2010Charge-transfer localization in molecularly doped thiophene-based donor polymers 
2010Electronic Properties of the 2,6-Diiododithieno[3,2-b:2′,3′-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study 
2010A Molybdenum Dithiolene Complex as p-Dopant for Hole-Transport Materials: A Multitechnique Experimental and Theoretical Investigation 
2010Tuning the charge-transport parameters of perylene diimide single crystals via end and/or core functionalization: a density functional theory investigation 
2010Influence 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 
2010Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes 
2010Transition from tunneling to hopping transport in long, conjugated oligo-imine wires connected to metals 
2010Charge transport in organic semiconductors: A multiscale modelling 
2010Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals 
2010Influence of structural dynamics on polarization energies in anthracene single crystals 
2010On the interface dipole at the pentacene− fullerene heterojunction: a Theoretical Study 
2010Quantum chemical modeling of electron transfer in amorphous organic films 
2010Tuning carrier injection barriers by self-assembled monolayers–a theoretical view 
2010An Error and Efficiency Analysis of Approximations to Møller− Plesset Perturbation Theory 
2010Electronic and geometric structure of conducting oxide/organic interfaces in organic solar cells 
2010Design of polymethine dyes with large third-order optical nonlinearities and loss figures of merit 
2010Theoretical Characterization of Charge Transport in One‐Dimensional Collinear Arrays of Organic Conjugated Molecules 
2010Cyanine dyes with exceptional third-order nonlinear optical figures-of-merit for all-optical switching 
2010Electronic and Optical Properties of 4H-Cyclopenta[2,1-b:3,4-b′]bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and … 
2010Torsion potential in polydiacetylene: Accurate computations on oligomers extrapolated to the polymer limit 
2010Tuning the optoelectronic properties of vinylene-linked donor− acceptor copolymers for organic photovoltaics 
2010Radical molecular wires: doping on the single-molecule level 
2009Quantum Dynamics of the Excited‐State Intramolecular Proton Transfer in 2‐(2′‐Hydroxyphenyl) benzothiazole 
2009Organic photovoltaics 
2009Intramolecular electron transfer in two-and three-center mixed-valence triarylamines 
2009Electronic structure of self-assembled (fluoro) methylthiol monolayers on the Au (1 1 1) surface: Impact of fluorination and coverage density 
2009Synthesis and two-photon spectrum of a bis (porphyrin)-substituted squaraine 
2009Energy Environ 
2009Molecular design for improved photovoltaic efficiency: band gap and absorption coefficient engineering 
2009Electronic structure and charge-transport parameters of functionalized tetracene crystals: impact of partial fluorination and alkyl or alkoxy derivatization 
2009Excitons surf along conjugated polymer chains 
2009Doping molecular wires 
2009Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: naphthalene as a case study 
2009Modification of the surface properties of indium tin oxide with benzylphosphonic acids: A joint experimental and theoretical study 
2009Non-traditional cyanines: Candidate materials for all-optical signal processing applications 
2009Neutral Radicals in Molecular Electronics: A Theoretical View 
2009Porphyrin dimers: A theoretical understanding of the impact of electronic coupling strength on the two-photon absorption properties 
2009Energy Environ. Sci. 2 (3), 251–261 (2009) 
2009Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry 
2009Electronic, optical and interfacial properties of pi-conjugated materials 
2009Dipolar second-order nonlinear optical chromophores containing ferrocene, octamethylferrocene, and ruthenocene donors and strong π-acceptors: crystal structures and comparison … 
2009Interfacial electronic properties in functional polymers for energy conversion 
2009Impact of perfluorination on the charge-transport parameters of oligoacene crystals 
2009A spray-processable, low bandgap, and ambipolar donor− acceptor conjugated polymer 
2009Simulation of organic-inorganic interfaces: The case of self-assembled monolayers on metal oxides in organic opto-electronic devices 
2009Photophysical properties of an alkyne-bridged bis (zinc porphyrin)− perylene bis (dicarboximide) derivative 
2009Inside Cover: Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene (ChemPhysChem 13/2009) 
2009Synthesis, spectroscopy, nonlinear optics, and theoretical investigations of thienylethynyl octopoles with a tunable core 
2009Norbornene-Based Copolymers Containing Platinum Complexes and Bis (carbazolyl) benzene Groups in Their Side-Chains 
2009Molecular understanding of organic solar cells: the challenges 
2009Intramolecular electron-transfer rates in mixed-valence triarylamines: measurement by variable-temperature ESR spectroscopy and comparison with optical data 
2009Electronic structure of the pentacene–gold interface: A density-functional theory study 
2009Synthesis of acenaphthyl and phenanthrene based fused-aromatic thienopyrazine co-polymers for photovoltaic and thin film transistor applications 
2009A new class of cyanine-like dyes with large bond-length alternation 
2009Triplet excimer formation in platinum-based phosphors: A theoretical study of the roles of pt− pt bimetallic interactions and interligand π− π interactions 
2009Charge transport in oligo phenylene and phenylene–thiophene nanofibers 
2009Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers 
2009Norton JE Cornil J. Coropceanu V 
2009Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene 
2008Electron-phonon coupling in naphthalene crystal 
2008Analysis of charge transport path ways in disordered organic conductors 
2008Cyclometallated Pt (II) and Pd (II) complexes with a trithiacrown ligand 
2008The interface energetics of self-assembled monolayers on metals 
2008Quantum-chemical approach to electronic coupling: Application to charge separation and charge recombination pathways in a model molecular donor− acceptor system for organic … 
2008On the electronic structure of {pi}-conjugated self-assembled monolayers 
2008How to construct efficient acceptor groups: Competing inductive and resonance contributions in heterocyclic acceptors 
2008Electronic and vibronic interactions at weakly bound organic interfaces: The case of pentacene on graphite 
2008Simulations of the emission spectra of fac-tris (2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman–Kluk semiclassical initial value representation method 
20086 Geometric and Electronic Structure and Optical Response of Oligo-and Polythiophenes: Relation to Their Use in Electro-optic and Photonic Devices 
2008Understanding the electronic properties of metal/organic interfaces: the case of strong electron acceptors on coinage metals 
2008Materials Research Society Announces Inaugural Class of MRS Fellows 
2008Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films 
2008Charge transfer processes between metal surfaces and strong electron donor and acceptor molecules 
2008Electronic and Vibronic Contributions to Two‐Photon Absorption in Donor–Acceptor–Donor Squaraine Chromophores 
2008Optimizing organic photovoltaics using tailored heterojunctions: A photoinduced absorption study of oligothiophenes with low band gaps 
2008Odd− Even Effects in Self-Assembled Monolayers of ω-(Biphenyl-4-yl) alkanethiols: A First-Principles Study 
2008Theoretical characterization of titanyl phthalocyanine as ap-type organic semiconductor: Short intermolecular π‐π interactions yield large electronic couplings and hole … 
2008Polarization energies in oligoacene semiconductor crystals 
2008Modeling Electron and Hole Transport in Fluoroarene‐Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties 
2008Electronic evolution of poly (3, 4-ethylenedioxythiophene)(PEDOT): From the isolated chain to the pristine and heavily doped crystals 
2008Simulating charge transport in tris (8-hydroxyquinoline) aluminium (Alq 3) 
2008Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation 
2008Fluorenyl-substituted silole molecules: geometric, electronic, optical, and device properties 
2008Electronic structure and properties dithienothiophene and dithienopyrrole containing materials 
2008First-principles study of the geometric and electronic structure of Au 13 clusters: Importance of the prism motif 
2008A theoretical view on self-assembled monolayers in organic electronic devices 
2008COLL 364-Electronic structure of metal/organic and organic/organic interfaces 
2008PHYS 612-Matching-pursuit split-operator Fourier-transform simulations of excited state intramolecular proton transfer in 2-(2-hydroxyphenyl)-benzothiazole 
2008The path to predicting charge-carrier mobilities in organic semiconductors: Description of the charge transport parameters 
2008Trends in electron-vibration and electronic interactions in bis (dimethylamino) mixed-valence systems: a joint experimental and theoretical investigation 
2008Charge-Transport Properties of para-Hexaphenylene Nanofibers 
2008Charge-transport properties of the 1, 4-diiodobenzene crystal: A quantum-mechanical study 
2008Order of Magnitude Effects of Thiazole Regioisomerism on the Near‐IR Two‐Photon Cross‐Sections of Dipolar Chromophores 
2008Theoretical characterization of the indium tin oxide surface and of its binding sites for adsorption of phosphonic acid monolayers 
2008Ab initio Evaluation of the Charge-Transfer Integrals and Band Structures of Phenanthroline-based Molecular Crystals 
2007ORGN 215-Spectroscopic characterization of bis (di (alkoxyphenyl) amine) s with thiophene-based bridges and their radical cations 
2007Electron-phonon coupling in organic semiconductors: A DFT-based approach 
2007Self-Assembled Monolayers on Noble Metals: A Theoretical View on the Interfacial Electronic Structure 
2007Charge transport in conjugated polymers: Thirty years of progress in theoretical description 
2007Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods 
2007Materials for multiphoton 3D microfabrication 
2007Materials for 
2007Orthometallated thiacrown complexes of PtII and PdII: Electronic structure insights through DFT calculations, electronic spectroscopy, electrochemistry, and X-ray crystal … 
2007Efficient acceptor groups for NLO chromophores: competing inductive and resonance contributions in heterocyclic acceptors derived from 2-dicyanomethylidene-3-cyano-4, 5, 5 … 
2007On the Transport, Optical, and Self-Assembly Properties of pi-Conjugated Materials: A Combined Theoretical/Experimental Insight 
2007PHYS 677-Charge and energy transfer in functional molecular materials 
2007Molecular modeling simulations of the morphology of polyphenylene dendrimers 
2007Cooperative 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 … 
2007Ambipolar transport in organic conjugated materials 
2007Charge transport in organic semiconductors (vol 107, pg 926, 2007) 
2007Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface 
2007Excited State Intramolecular Proton Transfer in 2-(2 ‘-Arylsulfonamidophenyl) benzimidazole Derivatives: Insights into the Origin of Donor Substituent-Induced Emission Energy … 
2007Charge-Transport Parameters in Molecular Organic Semiconductors. 
2007Tailored heterojunctions for efficient thin-film organic solar cells: a photoinduced absorption study 
2007Intersystem crossing processes in nonplanar aromatic heterocyclic molecules 
2007Electronic and geometric structure of F4TCNQ onCu (111): A joint experimental and theoretical study 
2007Photoelectron spectroscopic study of the electronic band structure of polyfluorene and fluorene-arylamine copolymers at interfaces 
2007Charge transport parameters of the pentathienoacene crystal 
2007Organic Semiconductors: A Molecular Picture of the Charge-Transport and Energy-Transport Processes. 
2007Odd-even effects in self-assembled monolayers of alkane-biphenylthiols 
2007First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors 
2007Charge transport in organic semiconductors 
2007Cooperative 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 
2007Adsorption of F4TCNQ on Cu (111): a combined experimental and theoretical study 
2007High two-photon cross-sections in bis (diarylaminostyryl) chromophores with electron-rich heterocycle and bis (heterocycle) vinylene bridges 
2007Charge rearrangements at the metall/organic interface: F4TCNQ on Cu (111) 
2007Efficient thin film organic solar cells containing low band gap oligothiophenes with tailored heterojunction level alignment 
2007Bis [bis‐(4‐alkoxyphenyl) amino] Derivatives of Dithienylethene, Bithiophene, Dithienothiophene and Dithienopyrrole: Palladium‐Catalysed Synthesis and Highly Delocalised … 
2007Design of emission ratiometric metal-ion sensors with enhanced two-photon cross section and brightness 
2007Electronic and vibrational properties of nickel sulfides from first principles 
2007Metal-Organic Interfaces: Self-Assembled Monolayers of Conjugated Molecules on Noble Metals as Prototypical Examples 
2007Toward control of the metal− organic interfacial electronic structure in molecular electronics: A first-principles study on self-assembled monolayers of π-conjugated molecules … 
2007Control of luminescence in conjugated polymers through control of chain microstructure 
2007Theoretical aspects of charge transport in organic semiconductors: a molecular perspective 
2007Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies 
2007Synthesis, ionisation potentials and electron affinities of hexaazatrinaphthylene derivatives 
2007The Role of Self-assembled Monolayers for Molecular Electronics 
2007Two-photon absorption in quadrupolar bis (acceptor)-terminated chromophores with electron-rich bis (heterocycle) vinylene bridges 
2006Structure-property relationships for multi-photon absorption: A quantum-chemical study 
2006Charge-transport properties of conjugated oligomers and polymers: Evolution of electronic coupling 
2006Isolation and crystal structures of two singlet bis (triarylamine) dications with nonquinoidal geometries 
2006Chromophores in phenylenevinylene-based conjugated polymers: Role of conformational kinks and chemical defects 
2006Towards tunable interactions between conjugated molecules and metal surfaces in self-assembled monolayers: A theoretical perspective 
2006Tuning molecular level alignment and work function modification through self-assembled monolayers on noble metals: theoretical perspectives 
2006Electronic Structure: Electronic States of Polymers and Organic Materials 
2006Computational study of 3, 4-alkylenedioxythiophene derivatives: Influence of structural conformations on the electronic and optical properties 
2006Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors 
2006Synthesis, X-ray, spectroelectrochemical, and theoretical studies of a tricyanovinyl-capped quaterthiophene: A correlation of semiconductor performance with physical properties 
2006Molecular Origin of the Temperature‐Dependent Energy Migration in a Rigid‐Rod Ladder‐Phenylene Molecular Host 
2006Structures and optical properties of bis (triarylamine) mono-and dications with arylene-vinylene bridges 
2006Excited-state properties and emission spectra of nonplanar heterocyclic helicenes 
2006Probing delocalization in metal-acetylide systems: Pt-bridged metal-organic mixed-valence species 
2006Intra- and Intermolecular Proton Transfer in 1H(2H)-1,2,3-Triazole Based Systems 
2006Pathways for resonant energy transfer in oligo (phenylenevinylene)–fullerene dyads: An atomistic model 
2006Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores 
2006Controlling molecular level alignment and interface dipoles in self-assembled monolayers on noble metals: A theoretical study 
2006Bis (triarylamine) mono-and dications with arylene-vinylene bridges: Structures, electron transfer, and nonlinear optical properties 
2006Stretching and breaking of a molecular junction 
2006A polarized response 
2006Charge-Separation and Exciton-Migration Processes in Organic Semiconductors for Solar Cell Applications: A Molecular Viewpoint 
2006Molecular n‐type doping of 1, 4, 5, 8‐naphthalene tetracarboxylic dianhydride by pyronin B studied using direct and inverse photoelectron spectroscopies 
2006Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: -Conjugated Thiols on Gold 
2006Influence of molecular parameters on the interface electronics in conjugated SAMs–a theoretical study 
2006Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study 
2006Bipolar silole molecular glasses for high-performance organic single-layer light-emitting diodes 
2006Pyrroline chromophores for electro-optics 
2006Fused oligothiophenes as charge transport material 
2006A new class of mixed-valence systems with orbitally degenerate organic redox centers. Examples based on hexa-rhenium molecular prisms 
2006Probing charge transport in π-stacked fluorene-based systems 
2006Transient absorption spectroscopy and quantum-chemical studies of matrix-isolated perylene derivatives 
2006Condensed Matter: Electronic Properties, etc.-Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: p-Conjugated Thiols on Gold 
2006Understanding the Interfacial Electronic Structure in Self-Assembled Monolayers 
2006Self–assembled monolayers on noble metals: Understanding and controlling molecular level alignment and work-function modifications 
2006Vibronic coupling in the ground and excited states of the oligoacene cations: A systematic density functional study 
2006Extended squaraine dyes with large two-photon absorption cross-sections 
2006Quantum-chemical investigation of second-order nonlinear optical chromophores: Comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors 
2006Vibronic coupling in the ground and excited states of oligoacene cations 
2006The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach 
2006Theoretical Investigation of Chemical Defects in Polyfluorene Based Organic Semiconductors 
2006Interfacial Electronic Structure in Self-Assembled Monolayers of Conjugated Molecules on Noble Metals 
2006Charge hopping in organic semiconductors: Influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks 
2006Tuning the properties organic/metal interfaces–a theoretical perspective 
2006Tuning the properties of interfaces between organic semiconductors and noble metals–a theoretical perspective 
2006Self-assembled monolayers of conjugated molecules on metal surfaces: A theoretical perspective 
2006Vibronic coupling in organic semiconductors: the case of fused polycyclic benzene–thiophene structures 
2006Investigation of the morphology and electronic properties of small gold clusters and the impact of different organic ligands 
2006Comparative 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 … 
2006N-and P-channel transport behavior in thin film transistors based on tricyanovinyl-capped oligothiophenes 
2006PMSE 358-Highly sensitive photoimaging materials based on nonlinear organic reactions of base-amplifying silicone resins 
2006Magnus' Green Salt Revisited: Impact of Platinum–Platinum Interactions on Electronic Structure and Carrier Mobilities 
2005Synthesis, spectra and structure of bis (diarylamine) s with electron-rich heterocyclic bridge groups 
2005Design of π-conjugated organic materials for one-dimensional energy transport in nanochannels 
2005Exciton migration in rigid-rod conjugated polymers: an improved Förster model 
2005Tuning the interaction between self assembled monolayers and metallic systems: a theoretical study 
2005Colorless molecular dopants for low-operating-voltage nematic liquid crystals 
2005Transport properties in the rubrene crystal: electronic coupling and vibrational reorganization energy 
2005Importance of the long-range contributions in a polymer computation 
2005Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment 
2005Charge‐recombination processes in oligomer‐and polymer‐based light‐emitting diodes: A molecular picture 
2005Shallow trap states in pentacene thin films from molecular sliding 
2005Influence of molecular conformation on organic/metal interface energetics 
2005Ultrafast transient absorption spectroscopy of matrix-isolated perylene-related molecules 
2005Electronic coupling in tetraanisylarylenediamine mixed-valence systems: the interplay between bridge energy and geometric factors 
2005Molecular dynamics simulations of nanocomposites based on poly (ε-caprolactone) grafted on montmorillonite clay 
2005Two-photon absorption at telecommunications wavelengths in a dipolar chromophore with a pyrrole auxiliary donor and thiazole auxiliary acceptor 
2005Limitations of the Förster Description of Singlet Exciton Migration: The Illustrative Example of Energy Transfer to Ketonic Defects in Ladder‐type Poly (para‐phenylenes) 
2005Impact of the computational method on the geometric and electronic properties of oligo (phenylene vinylene) radical cations 
2005Electron affinities of 1, 1-diaryl-2, 3, 4, 5-tetraphenylsiloles: direct measurements and comparison with experimental and theoretical estimates 
2005Intervalence Transitions in the Mixed-Valence Monocations of Bis (triarylamines) Linked with Vinylene and Phenylene− Vinylene Bridges 
2005Polymers and Organic Materials, Electronic States of 
2005Vibronic interactions in benzene-thiophene organic semiconductors 
2005Effective conjugation and Raman intensities in oligo(para-phenylene)s: A microscopic view from first-principles calculations 
2005Comment on ‘Polaron formation and symmetry breaking’by L. Zuppiroli et al.[Chem. Phys. Lett. 374 (2003) 7] 
2005A mixed-valence bis (diarylamino) stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues 
2005Aromatic amines: a comparison of electron-donor strengths 
2005Borderline class II/III ligand-centered mixed valency in a porphyrinic molecular rectangle 
2005Electronic structure of organic photovoltaic materials: modeling of exciton-dissociation and charge-recombination processes 
2005Modelling and Application of Energy-transfer Processes in-conjugated Materials for Optoelectronic Devices 
2005Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles 
2005The conformation of amine-and amide-terminated poly (propylene imine) dendrimers as investigated by molecular simulation methods 
2005High charge-carrier mobility in an amorphous hexaazatrinaphthylene derivative 
2005Electronic properties of silole-based organic semiconductors (vol 121, pg 9031, 2004) 
2005Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s 
2004Charge-transfer states and white emission in organic light-emitting diodes: a theoretical investigation 
2004Electrons Are Transported through Phenylene− Ethynylene Oligomer Monolayers via Localized Molecular Orbitals 
2004Singlet-triplet splitting of geminate electron-hole pairs in conjugated polymers 
2004Characterization of the molecular parameters determining charge transport in anthradithiophene 
2004Single electron transistor with a single conjugated molecule 
2004A multimode analysis of the gas-phase photoelectron spectra in oligoacenes 
2004Two‐Photon Absorption in Linear Bis‐dioxaborine Compounds—The Impact of Correlation‐Induced Oscillator‐Strength Redistribution 
2004Atomic force microscopy study of comb-like vs. arborescent graft copolymers in thin films 
2004Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study 
2004Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture 
2004Quantum‐chemical design of host materials for full‐color triplet emission 
2004Delocalization in Platinum− Alkynyl Systems: A Metal-Bridged Organic Mixed-Valence Compound 
2004da Silva, ABF, 223 Deriabina, A., 123 Djimant, LN, 123 Dkhissi, A., 195 Domingo, LR, 45 
2004Limitations of essential-state models for the description of two-photon absorption processes: The example of bis (dioxaborine)-substituted chromophores 
2004Scanduicci de Freitas, P.; Forster, M.; Scherf, U 
2004Ketonic defects in ladder-type poly (p-phenylene) s 
2004616. TE Youssef, S. O'Flaherty, W. Blau, M. Hanack. Phthalocyaninatoindium (III) acetylacetonates for nonlinear optics. European Journal of Organic Chemistry 2004,(1), 101-108. 
2004Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure− property relationships 
2004Chain‐Length Dependence of Singlet and Triplet Exciton Formation Rates in Organic Light‐Emitting Diodes 
2004Hexaazatriisothianaphthenes: new electron-transport mesogens? 
2004Chain-length dependence of singlet and triplet formation rates in organic light-emitting diodes. 
2004The effects of sulfon on the structural and optical properties in the low-bandgap conjugated polymer poly (3, 4-ethylenedioxythiophene) 
2004Joint Theoretical and Experimental Characterization of the Structural and Electronic Properties of Poly(dioctylfluorene-alt-N-butylphenyl diphenylamine) 
2004Electronic couplings in organic mixed-valence compounds: the contribution of photoelectron spectroscopy 
2004Electrodeposition of mixed adherent thin films of poly (ethyl acrylate) and polyacrylonitrile onto nickel 
2004Optical properties of singly charged conjugated oligomers: A coupled-cluster equation of motion study 
2004Temperature-dependent energy migration in conjugated organic materials: Role of soft vibration modes 
2004Organic thin film transistors based on N-alkyl perylene diimides: charge transport kinetics as a function of gate voltage and temperature 
2004Molecular hosts for triplet emission in light emitting diodes: A quantum-chemical study 
2004Photophysical properties of ruthenium (II) polyazaaromatic compounds: A theoretical insight 
2004Preparation and characterization of π-stacking quinodimethane oligothiophenes. Predicting semiconductor behavior and bandwidths from crystal structures and molecular orbital … 
2004Nanocomposite Materials and Microstructured Devices for Optical Limiting and Switching and Photovoltaic Applications 
2004Pathways for singlet excitation transfer in conjugated polymers 
2004Theoretical Characterization and Design of End‐Substituted Distyrylbenzenes as Excitation Shuttles in One‐Dimensional Channels 
2004Introduction to organic thin film transistor and design of n-channel organic semiconductor 
2004Correlation between the microscopic morphology and the solid-state photoluminescence properties in fluorene-based polymers and copolymers 
2004Influence of contact geometry and molecular derivatization on the interfacial interactions between gold and conjugated wires 
2004Resonant enhancement of two-photon absorption in substituted fluorene molecules 
2004Electronic properties of silole-based organic semiconductors 
2004Excited-state localization effects in alternating meta-and para-linked poly (phenylene-vinylene) s 
2004Organic light-emitting diodes based on arylamine molecules and polymers with a fluorene core 
2004Suppression of the Keto‐Emission in Polyfluorene Light‐Emitting Diodes: Experiments and Models 
20041, 3, 6, 8‐Tetraphenylpyrene derivatives: Towards fluorescent liquid‐crystalline columns? 
2004Two‐photon absorption in quadrupolar π‐conjugated molecules: influence of the nature of the conjugated bridge and the donor–acceptor separation 
2004Organic semi-conducting architectures for supramolecular electronics 
2004Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor− acceptor− donor distyrylbenzenes 
2004Three-photon absorption in anthracene-porphyrin-anthracene triads: A quantum-chemical study 
2004Molecular dynamics simulations of intercalated poly (ε-caprolactone)-montmorillonite clay nanocomposites 
2004Effects of extending conjugation length on the two-photon absorption spectra of fluorene molecules 
2004Vibronic coupling in the ground and excited states of the naphthalene cation 
2003Bis (dioxaborine) compounds with large two-photon cross sections, and their use in the photodeposition of silver 
2003Iron-polyaniline interfaces: Implications for corrosion protection 
2003Conjugated polymer surfaces and interfaces: electronic and chemical structure of interfaces for polymer light emitting devices 
2003Excited state localization, red-shifted emission and energy transfer processes involving chemical defects in poly-fluorene based materials 
2003The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers 
2003Assessment of the reliability of the Perdew–Burke–Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules 
2003Supramolecular organization in block copolymers containing a conjugated segment: a joint AFM/molecular modeling study 
2003Les matériaux semi-conducteurs organiques: Aspects fondamentaux des mécanismes de transport 
2003Charge Transport and Charge Recombination Processes in Organic Semiconductors 
2003Density functional theory and Hartree–Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers 
2003Molecular fluorescence lifetime fluctuations: on the possible role of conformational effects 
2003Effect of substitution on the hole mobility of bis (diarylamino) biphenyl derivatives doped in poly (styrene) 
2003Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers 
2003Charge-transfer transitions in triarylamine mixed-valence systems: the effect of temperature 
2003Single-electron transistor of a single organic molecule with access to several redox states 
2003On the polarization of the green emission of polyfluorenes 
2003Energy transfer in π-conjugated polymers: Interchain vs. intrachain processes in polyindenofluorene 
2003Oligothiophene radical cations: polaron structure in hybrid DFT and MP2 calculations 
2003Two-Photon Absorption in Dioxaborine Substituted Materials–a Combined Theoretical and Experimental Study 
2003Theoretical investigation of the origin of negative differential resistance in substituted phenylene ethynylene oligomers 
2003Effect of an external electric field on the charge transport parameters in organic molecular semiconductors 
2003Two-photon absorption and mixed-valence properties of dioxaborine derivatives 
2003Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization 
2003Quantum chemistry as a tool for the study of electronic and optical processes in organic semiconductors 
2003Pathways for photoinduced charge separation in DNA hairpins 
2003Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation 
2003Design of materials with enhanced two-photon absorption properties–influence of ground-state polarization, charge-transfer distance and nature of the conjugated backbone 
2003Nondegenerate two-photon and excited state absorption spectroscopy of organics 
2003Polaron pair versus bipolaron on oligothiophene chains: A theoretical study of the singlet and triplet states 
2003Design of Novel Organic Materials with Enhanced Two-Photon Absorption Properties 
2003One and Two-Dimensional Semiconducting Nanostructures Self-Assembly of Conjugated Oligomers 
2003Discrete Oligo-phenylene-vinylene-derivatives 
2003Origin of high second-and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: the remarkable role of polarized aromatic groups 
2003Nondegenerate two-photon absorption: Experiment and theory 
2003Theoretical Investigation of the Spin‐dependent Exciton Formation Rates in Polymeric Light‐emitting Diodes 
20032, 7‐Bis (diarylamino)‐9, 9‐dimethylfluorenes as Hole‐Transport Materials for Organic Light‐Emitting Diodes 
2003An anionic organic mixed-valence system with a remarkably well-resolved vibrational structure in its intervalence band 
2003Published 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 … 
2003Absorption and emission in quaterthienyl thin films 
2003Revealing competitive Förster-type resonance energy-transfer pathways in single bichromophoric molecules 
2003Modeling energy transfer processes in conjugated polymers–the role of chemical defects 
2003Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation 
2003Alternating Oligo(p-phenylene vinylene)−Perylene Bisimide Copolymers: Synthesis, Photophysics, and Photovoltaic Properties of a New Class of Donor … 
2003Geometric and electronic structure of zwitterionic push–pull polyenes for nonlinear optics 
2003Molecular dynamics study of ε-caprolactone intercalated in Wyoming sodium montmorillonite 
2002Green emission from poly (fluorene) s: The role of oxidation 
2002Influence of dopant on the electronic structure of spiro-oligophenyl-based disordered organic semiconductors 
2002The vibrational reorganization energy in pentacene: molecular influences on charge transport 
2002Characterization of the interface dipole at organic/metal interfaces 
2002Synthesis of Materials for the Study of Energy Transfer Between Chromophores 
2002Impact of conformation on the dipole moment of bis-triarylamine derivatives 
2002Conjugated polymer chains self-assembly: a new method to generate (semi)-conducting nanowires? 
2002Photophysics of even-parity excited states in polymeric semiconductors 
2002Symmetry anomaly in disubstituted benzenes 
2002Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight 
2002Characterization of the charge transport and energy transfer processes in organic semiconductors 
2002Synthesis and Characterization of Novel para- and meta-Phenylenevinylene Derivatives: Fine Tuning of the Electronic and Optical Properties of Conjugated … 
2002Resonant tunnelling diodes based on molecular wires incorporating saturated spacers: a quantum-chemical study 
2002Interchain vs. intrachain energy transfer in acceptor-capped conjugated polymers 
2002Characterization of the energy and charge transfer processes in Pi-conjugated semiconducting oligomers and polymers. 
2002Negative differential resistance in phenylene ethynylene oligomers 
2002Manifestation of the double-exchange interaction in the Mössbauer spectrum of mixed-valence systems 
2002High levels of alkali-metal storage in thin films of hexa-peri- hexabenzocoronene 
2002Effect of aryl substitution on the hole mobility of bis-diarylaminobiphenyl-doped polymer composites 
2002Alan J. Heeger, Alan G. MacDiarmid, and Hideki Shirakawa-Tribute 
2002Role of dimensionality on the two‐photon absorption response of conjugated molecules: the case of octupolar compounds 
2002Relationship between electronic structure and nonlinear optical activity of push-pull polyenes: Step towards a quantitative treatment 
2002Transfert d'électrons: des polymères conducteurs d'électricité aux diodes organiques électroluminescentes ou une avalanche de Prix Nobel 
2002Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study 
2002Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport 
2002Electronic structure and optical properties of mixed phenylene vinylene/phenylene ethynylene conjugated oligomers 
2002Coupled-cluster approach for studying the singlet and triplet exciton formation rates in conjugated polymer led’s 
2002Optical and Redox Properties of a Series of 3, 4‐Ethylenedioxythiophene Oligomers 
2002Influence of the degree of conjugation on excited state lifetimes in phenylene-based materials 
2002The two-photon absorption (TPA) of octupolar molecules is investigated in a combined experimental and theoretical study that highlights the roles of symmetry and dimensionality … 
2002Ecoffet, C. 313 Edleman, NL 29 Egelhaaf, H.-J. 221 Emam-Ismail, M. 151 
2002Scandiucci de Freitas, P.; Scherf, U.; List 
2002Photorefractive Polymers with Non‐Destructive Readout 
2002Organic electronics and photonics 
2002Hole Mobility in Substituted N, N'-bis-(m-tolyl)-N, N'-diphenyl-1, 1'-biphenyl-4, 4'-diamine (TPD) Derivatives Doped into Poly (styrene) 
2002Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly (3, 4-ethylenedioxythiophene) 
2002Ultrafast photoexcitation dynamics in a ladder-type oligophenyl 
2002Réservoir en eau des sols forestiers tempérés: spécificité et difficultés d'évaluation 
2002Charge transport in discotic liquid crystals: A molecular scale description 
2002Hole-and electron-vibrational couplings in oligoacene crystals: intramolecular contributions 
2002Tuning the two-photon absorption response of quadrupolar organic molecules 
2002Dynamic force microscopy analysis of block copolymers: beyond imaging the morphology 
2002Electronic structure of poly (9, 9-dioctylfluorene) in the pristine and reduced state 
2002One-and two-photon spectroscopy of donor− acceptor− donor distyrylbenzene derivatives: effect of cyano substitution and distortion from planarity 
2002Resonant Tunneling Processes along Conjugated Molecular Wires: A Quantum‐Chemical Description 
2001Effect of Ion Coordination on the Conformational and Electronic Structure of 3, 4‐Bis (alkylthio) thiophenes 
2001Interfacial chemistry of and LiF with reactive metals 
2001Organization of conjugated polymer materials via block copolymer self-assembly 
2001A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential 
2001Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study 
2001Electrochemical strategies for the strengthening of polymer− metal interfaces 
2001Experimental and theoretical studies of the anisotropical complex dielectric constant of highly stretch-oriented poly (p-phenylene-vinylene) 
2001Photorefractive properties and applications of polymer composites and fully functionalized polymethacrylates 
2001Singlet and triplet exciton formation rates in conjugated polymer LEDs 
2001Interchain interactions in π-conjugated oligomers and polymers: a primer 
2001Charge transport in conjugated materials: insight from quantum chemical calculations 
2001Interpretation of finite-field molecular cubic polarizability via real-space contributions: application to π-conjugated oligomers 
2001Electronic structure of pristine and sodium doped poly(p-pyridine) 
2001Electronic structure of conjugated oligomers and polymers: From solitons to excitons. 
2001Electronic structure of the pentacene single crystal: relation to transport properties 
2001Full-electrochemical preparation of conducting/insulating binary polymer films 
2001Negative differential resistance behavior in conjugated molecular wires incorporating spacers: A quantum-chemical description 
2001On the luminescence efficiency of polymer light-emitting diodes: a quantum-chemical investigation 
2001Surface organization of hyperbranched polymer molecules, as studied by atomic force microscopy 
2001Understanding the initial stages of polymer grafting on metals: a photoelectron spectroscopy study of acrylonitrile adsorption on transition metal surfaces 
2001PHYSICAL CHEMISTRY OF MATERIALS: FROM NANOPARTICLES TO MACROMOLECULES-A Joint Experimental and Theoretical Study of the Infrared Spectra of 2-Methyl-4-nitroaniline Crystals … 
2001Phase‐separated microstructures in “all‐acrylic” thermoplastic elastomers 
2001SPM Studies on Polymer Ultrathin Films and Molecular Layers-17 Surface Organization of Hyperbranched Polymer Molecules, as Studied by Atomic Force Microscopy 
2001Applications of molecules with large two-photon absorption cross sections to microfabrication. 
2001Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted Derivatives 
2001Optical properties of highly oriented poly (p-phenylene-vinylene) 
2001Quantum-chemical design of two-photon absorbing organic chromophores 
2001Spin− orbit coupling and intersystem crossing in conjugated polymers: a configuration interaction description 
2001A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly (tetrafluoroethylene) substrates 
2001Interchain interactions in organic π‐conjugated materials: impact on electronic structure, optical response, and charge transport 
2001Jérôme Cornil, Donizetti dos Santos, and Roberto Lazzaroni 
2001PHYSICAL CHEMISTRY OF SURFACES AND INTERFACES-Scaling Aspects of the Kinetics of Thermally Induced Phase Separation in Bisphenol A Polycarbonate/Poly (methyl methacrylate) Blends 
2001Electronic structure of π-conjugated oligomers and polymers: a quantum–chemical approach to transport properties 
2001Theoretical investigation of the origin of the large non-linear optical response in acceptor-substituted carotenoids 
2001A theoretical insight into organic interfaces in electro-optic devices 
2001Optical signature of delocalized polarons in conjugated polymers 
2001MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Spin-Orbit Coupling and Intersystem Crossing in Conjugated Polymers: A Configuration Interaction Description 
2001MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Joint Experimental and Theoretical Characterization of the Electronic Structure of 4, 4'-Bis (Nm-tolyl-N … 
2001Optical properties of meta-para poly (phenylenevinylenes) 
2001Morphology and mechanical properties of poly (methylmethacrylate)-b-poly (alkylacrylate)-b-poly (methylmethacrylate) 
2001L117–L119 (2007) 
2001Scaling aspects of the kinetics of thermally induced phase separation in bisphenol A polycarbonate/poly (methyl methacrylate) blends 
2001Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains 
2000The influence of the counterion on the electronic structure in doped phenylene-based materials 
2000Structure− property relationships for two-photon absorbing chromophores: bis-donor diphenylpolyene and bis (styryl) benzene derivatives 
2000Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Structure, morphology, and optical properties of highly ordered films of para-sexiphenyl 
2000Surface organization of hyperbranched polymer molecules, as studied by Atomic Force Microscopy. 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-7. SDMRG Studies of Conjugated Polymers 
2000Synthesis and characterization of novel oligo (phenylenevinylene) derivatives 
2000Inhomogeneous, disordered, and partially ordered systems-Effect of wave-function delocalization on the exciton splitting in organic conjugated materials 
2000Ab initio study of the gas-phase structure and electronic properties of and M–CCH A combined post-Hartree–Fock and density … 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-References 
2000Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry-Ab initio study of the gas-phase structure and electronic properties of M … 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-3. Methods for Solving Model Many-Body Hamiltonians 
2000Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules 
2000Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation-Photophysical properties of hexa-functionalized C60 derivatives: Spectroscopic and 
2000Structure, morphology, and optical properties of highly ordered films of para-sexiphenyl 
2000Polymer interfaces studied by photoelectron spectroscopy: Li on polydioctylfluorene and Alq3 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-8. Concluding Remark 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-4. DMRG Method 
2000Photophysical properties of multiply phenylated derivatives: Spectroscopic and quantum-chemical investigations 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-5. Symmetrized DMRG for the Exited States 
2000Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Coupled-cluster approach for studying the electronic and nonlinear optical properties of … 
2000The density matrix renormalization group method: Application to the low-lying electronic states in conjugated polymers 
2000Highly Regular Organization of Conjugated Polymer Chains via Block Copolymer Self‐Assembly 
2000Molecular organization of bis-urea substituted thiophene derivatives at the liquid/solid interface studied by scanning tunneling microscopy 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-2. Model Many-Body Hamiltonians for p Conjugated Systems 
2000Applications of electron-poor and electron-rich compounds for photonics. 
2000Nonlinear optical response in acceptor-substituted carotenoids: A theoretical study 
2000Almost temperature independent charge carrier mobilities in liquid crystals 
2000Novel functionalized oligo-vinylthiophene molecules with modulated second-order nonlinear optical response 
2000Scaling laws of second-order hyperpolarizabilities In molecular wires 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-6. Dynamical Nonlinear Optical Coefficients from the … 
2000Effect of the chromophore donor group and ferrocene doping on the dynamic range, gain, and phase shift in photorefractive polymers 
2000Coupled-cluster approach for studying the electronic and nonlinear optical properties of conjugated molecules 
2000Microphase separation at the surface of block copolymers, as studied with atomic force microscopy 
2000Singlet and triplet exciton formation rates in conjugated polymer light-emitting diodes 
2000Morphology and rheology of poly (methyl methacrylate)‐block‐poly (isooctyl acrylate)‐block‐poly (methyl methacrylate) triblock copolymers, and potential as thermoplastic elastomers 
2000Synthesis, Morphology, and Mechanical Properties of Poly (methyl methacrylate)-b-poly (n-butyl acrylate)-b-poly (methyl methacrylate) Triblocks. Ligated Anionic Polymerization … 
2000Momentum-dependent excitation processes in crystalline and amorphous films of conjugated oligomers 
2000Optical constants of highly stretch-oriented poly(p-phenylene-vinylene): A joint experimental and theoretical study 
2000Monodisperse poly (triacetylene) oligomers extending from monomer to hexadecamer: joint experimental and theoretical investigation of physical properties 
2000Influence of the Morphology on the Electronic Structure of Hexa-peri-hexabenzocoronene Thin Films 
2000Influence of a Spacer Group on the Nonlinear Optical Properties of π-Conjugated Compounds 
2000The Density Matrix Renormalization Group Method: Application to the Low-lying Electronic States in Conjugated Polymers-1. Introduction 
2000Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation-Photophysical properties of multiply phenylated C70 derivatives: Spectroscopic … 
2000The quasi-band-structure description of conjugated oligomers 
2000Dynamic structure factor and excitons in TPD 
2000Interchain interactions in conjugated materials: The exciton model versus the supermolecular approach 
2000Intermolecular interactions in electroluminescent conjugated materials 
2000IMAGING, SPECTROSCOPY, ELECTROCHEMISTRY-Molecular Organization of Bis-urea Substituted Thiophene Derivatives at the Liquid/Solid Interface Studied by Scanning Tunneling Microscopy 
2000DFT modeling of stark-tuning effect: CO on polarized Pd (100) as a probe for double-layer electrostatic effects in electrochemistry 
2000Synthesis and bulk properties of poly (methyl methacrylate)-b-poly (isooctyl acrylate)-b-poly (methyl methacrylate) 
2000A theoretical insight into the solid-state optical properties of luminescent materials: the supermolecular approach 
2000Crystal network formation in organic solar cells 
2000Photorefractive properties of TNFM-sensitized PVK-based polymer composites and fully functionalized polymethacrylates 
2000Influence of conjugation length on the first hyperpolarizability of fluorescent hemicyanine (DAST) homologues 
2000STM Imaging of a Heptanuclear Ruthenium(II) Dendrimer, Mono‐Add Layer on Graphite 
2000Dynamics in Physisorbed Monolayers of 5‐Alkoxy‐isophthalic Acid Derivatives at the Liquid/Solid Interface Investigated by Scanning Tunneling Microscopy 
2000Les matieres plastiques emettrices de lumiere: En route vers la television du futur 
2000Effect of wave-function delocalization on the exciton splitting in organic conjugated materials 
2000Photophysical properties of hexa-functionalized derivatives: Spectroscopic and quantum-chemical investigations 
2000Excited state localization in organic molecules consisting of conjugated and nonconjugated segments 
2000Charge transport versus optical properties in semiconducting crystalline organic thin films 
2000Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory 
2000Fourier analysis of the femtosecond hyper-Rayleigh scattering signal from ionic fluorescent hemicyanine dyes 
2000Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Momentum-dependent excitation processes in crystalline and amorphous films of conjugated oligomers 
1999Electronic structure of polydithienothiophene materials 
1999A highly luminescent polymer for LEDs 
1999PHYSISORPTION, INTERFACIAL FILMS, MEMBRANES-Direct Observation of Microdomain Morphology in All-Acrylic Thermoplastic Elastomers Synthesized via Living Radical Polymerization 
1999Interaction of oxygen with poly (paraphenylene vinylene): A theoretical study 
1999Theoretical characterization of phenylene-based oligomers, polymers, and dendrimers 
1999Electronic structure of tris (8-hydroxyquinoline) aluminum thin films in the pristine and reduced states 
1999Microstructure of block copolymers containing a conjugated segment, as studied with atomic force microscopy 
1999Design of organic conjugated chromophores with large two-photon absorption cross sections. 
1999Influence of Structural Organization On Optical and Transport Properties in Organic Materials 
1999Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities 
1999Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H 
1999Momentum dependent excitation processes in organic materials 
1999Theoretical design of organic chromophores with large two-photon absorption cross-sections 
1999Semiconductors II: Surfaces, interfaces, microstructures, and related topics-Charge-and energy-transfer processes at polymer/polymer interfaces: A joint experimental and … 
1999Electroluminescence in semiconducting conjugated polymers and oligomers: a quantum-chemical perspective 
1999The role of intermolecular interactions on the optical and charge-transfer properties of conjugated polymers 
1999Electronic structure of conjugated polymers: consequences of electron–lattice coupling 
1999Theoretical investigation of phenylene-based materials in their pristine and doped state 
1999A quantum chemical approach to conjugated oligomers: the case of oligothiophenes 
1999Charge-and energy-transfer processes at polymer/polymer interfaces: A joint experimental and theoretical study 
1999Physical properties of Dendritic Structures 
1999Conjugated Oligomers, Polymers, and Dendrimers: From Polyacetylene to DNA: Proceedings of the Fourth International Francqui Symposium, 21-23 October 1998, Brussels 
1999Conjugated molecules with large two-photon cross sections. 
1999Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Dynamical nonlinear optical coefficients from the symmetrized density-matrix renormalization-group 
1999Exciton coupling in oligothiophenes: A combined experimental/theoretical study 
1999Theoretical investigation of the geometric and optical properties of neutral and charged oligophenylenes 
1999449 L.; Lögdlund, M.; Salaneck, WR 
1999Chemisorption of acrylonitrile on the Cu (100) surface: A local density functional study 
1999Influence of the Chemical Structure on the Luminescence Properties of Organic Dye Molecules 
1999Structure–Second‐Order Polarizability Relationship in Chromophores 
1999Excited-state energy-and charge-transfer at polymer/polymer interfaces 
1999From molecular states to band structure: Theoretical investigation of momentum dependent excitations in phenylene based organic materials 
1999Electronic structure: Wide-band, narrow-band, and strongly correlated systems-Theoretical investigation of the geometric and optical properties of neutral and charged … 
1999Plasmons as the primary mechanism of ion-induced modifications in polymers 
1999Local density functional study of copper clusters: a comparison between real clusters, model surface clusters, and the actual metal surface 
1999On the nature of electronic excitations in poly (paraphenylenevinylene): A quantum-chemical investigation 
1999Dynamical nonlinear optical coefficients from the symmetrized density-matrix renormalization-group method 
1999Surfaces, Interfaces, and Materials-From molecular states to band structure: Theoretical investigation of momentum dependent excitations in phenylene based organic materials 
1999Design of organic molecules with large two-photon absorption cross-sections. 
1999The interaction of aluminum and p-sexiphenyl 
1999Conjugated polymer electroluminescence 
1999Controlling the electrografting of polymers onto transition metal surfaces through solvent vs monomer adsorption 
1999Chemical and electronic structure of a novel conjugated polymer: poly (4, 4′-diphenylene diphenylvinylene) 
1999Electroluminescence 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) 
1999Excited-state electronic structure of conjugated oligomers and polymers: a quantum-chemical approach to optical phenomena 
1999Valence Electronic Structure of π-Conjugated Materials: Simulation of the Ultraviolet Photoelectron Spectra with Semiempirical Hartree− Fock Approaches 
1999Direct observation of microdomain morphology in “all-acrylic” thermoplastic elastomers synthesized via living radical polymerization 
1999A green emitting, alkoxy disubstituted poly (p-phenylene vinylene) for electroluminescent devices 
1999Gas phase to solid state evolution of the electronic and optical properties of conjugated chains: a theoretical investigation 
1999Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities 
1999A local view on cubic polarizability: Application to π-conjugated molecules 
1998Momentum-dependent excitation processes in organic materials; Impulsabhaengige Anregungsprozesse in organischen Materialien 
1998Measurement of Large Two-Photon Excitation Cross-Sections 
1998A theoretical study of the interfaces between aluminium and poly (ethylene terephthalate), polycaprolactone, and polystyrene: Illustration of the reactivity of aluminium … 
1998Scanning Probe Microscopy: A Useful Tool for the Analysis of Carbon Black-Filled Polymer Blends 
1998Investigation of exciton coupling in oligothiophenes by circular dichroism spectroscopy 
1998Relation between plasmons and ion‐induced damaging in cellulosic derivatives 
1998Comparison of density matrix renormalization group calculations with electron-hole models of exciton binding in conjugated polymers 
1998Electronic structure and optical response of highly conducting and semiconducting conjugated polymers and oligomers 
1998The design of molecules with large two-photon absorptivities 
1998Microphase separation and morphological transitions at the surface of thermoplastic elastomers. 
1998Charge separation in localized and delocalized electronic states in polymeric semiconductors 
1998Design, synthesis and applications of two-photon absorbing organic molecules. 
1998Effect of nonadiabaticity on nonlinear optical response in quasi-1D materials 
1998Geometric and Electronic Structure and Optical Response of Oligo‐and Polythiophenes: Relation to Their Use in Electro‐optic and Photonic Devices 
1998Organized semiconducting nanostructures from conjugated block copolymer self-assembly 
1998Polarized reflectivity spectra of stretch-oriented poly (p-phenylene-vinylene) 
1998Linear and nonlinear optical response of polyenes: A density matrix renormalization group study 
1998Polymeric EO modulators based on chiral structures 
1998Interchain interaction in a prototypical conjugated oligomer from polarized absorption at 4.2 K: α-sexithienyl single crystal 
1998Geometric and electronic structure of alkane/benzene, ethylbenzene/benzene, and alkane/ethylbenzene complexes: towards the characterization of polymer alloy composites 
1998Theoretical Investigation of the Singlet and Triplet Excitations in Cyano-Substituted Oligo (Phenylene Vinylene) s 
1998Electornic structure of emeraldine and pernigraniline base: a joint theoretical and experimental study 
1998Bis (1, 3‐dithiole) Polymethine Dyes for Third‐Order Nonlinear Optics–Synthesis, Electronic Structure, Nonlinear Optical Properties, and Structure‐Property Relations 
1998Mesomeric Effect of Substituents in Stereoregular Polyenes 
1998Mechanisms for enhancement of two-photon absorption in donor–acceptor conjugated chromophores 
1998L.; Kraus, A.; Müllen, K.; Friend, RH 
1998First-principles calculation of bulk susceptibility for second-harmonic generation in crystalline 
1998Photophysical properties of some hexa-functionalized C60 derivatives 
1998New organic and polymeric materials for thin-film luminescent devices 
1998POLYMER MORPHOLOGY AND STRUCTURE: COMPOSITES AND BIOPOLYMERS-7-Scanning Probe Microscopy: A Useful Tool for the Analysis of Carbon Black-Filled Polymer Blends 
1998Ingénierie de nouveaux matériaux organiques pour l'électronique et l'optique: les défis de la recherche 
1998Effect of Medium Polarity on the Second‐Order Polarizability of an Octupolar Chromophore: An ab initio Reaction Field Study of Triaminotrinitrobenzene 
1998Electro-optical response of chiral helicenes 
1998The vibrational signature of the aluminum/polythiophene Interface 
1998Evolution of the third-order molecular polarizability in polyenes: A local view from atomic charge derivatives 
1998Influence of interchain interactions on the absorption and luminescence of conjugated oligomers and polymers: a quantum-chemical characterization 
1998Redox states of long oligothiophenes: two polarons on a single chain 
1998Evidence for physisorption of aluminum on the surface of electroluminescent sexiphenyl 
1998Electronic structure of the lowest singlet and triplet excited states in cyano-substituted oligo (phenylene vinglene) s 
1998Synthesis, crystal structure, and electronic structure of a 5, 15-dialkylideneporphyrin: A TCNQ/porphyrin hybrid 
1998The influence of thermal annealing on the morphology of sexithienyl thin films 
1998The effects of phenyl-di-substitution of PPV on its photophysical and photostability properties 
1998Electro-optic response of chiral helicenes in isotropic media 
1998Polymers, Biopolymers, and Complex Systems-Interchain interaction in a prototypical conjugated oligomer from polarized absorption at 4.2 K: a-sexithienyl single crystal 
1998Two-dimensional charge-transfer molecular design for control of optical anisotropy 
1998Microdomain surface morphologies of phase-segregated multiblock copolymers 
1998Design of organic molecules with large two-photon absorption cross sections 
1998Exciton binding energy in the strong correlation limit of conjugated chains 
1997Optical Excitations end Dynamic Nonlinear Optic Coefficients of pi-Conjugated Polymers: A Symmetrized Density Matrix Renormalization Group Approach 
1997Nonlinear optical properties of π-conjugated compounds incorporating a saturated spacer group 
1997Effects of intermolecular interactions on the lowest excited state in luminescent conjugated polymers and oligomers 
1997Efficient green light-emitting diodes from a phenylated derivative of poly (p-phenylene–vinylene) 
1997Theoretical Studies of Metal/Conjugated Polymer Interfaces: Aluminum and Calcium Interacting with π-Conjugated Systems 
1997Binding energy of singlet excitons in the one-dimensional extended Hubbard-Peierls model 
1997UV photocurrent spectroscopy in poly (p-phenylene vinylene) and derivatives 
1997The operating lifetime of light-emitting devices 
1997The dominant one-and two-photon excited states in the nonlinear optical response of octatetraene: ab initio versus semiempirical theoretical descriptions 
1997A scanning force microscopy study of block copolymers containing a conjugated segment 
1997Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface 
1997Electronic Structure of Luminescent Conjugated Polymers: Relevance to Polymer-Based Light-Emitting Diodes 
1997DMRG studies of the IB exciton binding energy and 1B/2A crossover in an extended Hubbard-Peierls model 
1997Electronic structure and optical properties of electroluminescent spiro-type molecules 
1997Physico-chemical characterization of the effect of excimer laser irradiation on PMMA thin films 
1997Electronic and chemical structure of conjugated polymer surfaces and interfaces: implications for polymer-based electronic devices 
1997Quantum-confinement effects on the ordering of the lowest-lying excited states in conjugated chains 
1997New luminescent PPV derivatives for LED applications 
1997Theoretical Characterization of the Vibrational Properties at the Aluminum/trans-Polyacetylene Interface 
1997Electronic structure and optical response of electroluminescent conjugated polymers 
1997Organic molecular wires: Theoretical analysis of the electronic coupling to metal electrodes and of the influence of derivatization 
1997Electrochemical synthesis of new electroactive polymers from dithienvlene-vinylene derivatives 
1997Design, synthesis, nonlinear spectroscopy and applications of two-photon absorbing molecules 
1997Electronic structure and linear and nonlinear optical properties of symmetrical and unsymmetrical squaraine dyes 
1997Excited State Electronic Structure and Nonlinear Optical Response of Conjugated Organics 
1997VUV Photoemission Study of Metallized Polymer Surfaces 
1997The Reactivity of Low-Workfunction Metals on Conjugated Polymer Surfaces: A Photoelectron Spectroscopy Study 
1997Conjugated polymer surfaces and interfaces for light-emitting devices 
1997Electronic structure and optical properties of conducting and semiconducting conjugated oligomers and polymers: An overview of the quantum-mechanical approaches 
1997Nonlinear optical response of MX chains in a one-band extended Peierls-Hubbard model 
1997Theoretical Characterization of Electroluminescence in Semiconducting Conjugated Polymers and Oligomers 
1997Geometric structure and torsional potential of biisothianaphthene. a comparative dft and ab initio study 
1997Highly Dipolar, Optically Nonlinear Adducts of Tetracyano-p-quinodimethane: Synthesis, Physical Characterization, and Theoretical Aspects 
1997Photoluminescence spectra of oligo-paraphenyllenevinylenes: a joint theoretical and experimental characterization 
1997General model for the description of the third-order optical nonlinearitiesin conjugated systems: Application to the all-trans Β-carotene molecule 
1997Quantum breathers in nonlinear lattice systems 
1997Tuning of the electronic and optical properties of oligothiophenes via cyano substitution: A joint experimental and theoretical study 
1997Large molecular third-order optical nonlinearities in polarized carotenoids 
1997From neutral oligoanilines to polyanilines: a theoretical investigation of the chain-length dependence of the electronic and optical properties 
1997Conformational analysis and optical characterization of oligothiophene inclusion compounds 
1997A Joint Experimental and Theoretical Study of the Interaction between Aluminum and Electroluminescent Polymers: Cyano Derivatives of Poly (p‐phenylene vinylene) 
1997Excimer laser interaction with mixed PMMA-copper acetylacetonate films 
1997Geometric structure and second-order nonlinear optical response of substituted calix [4] arene molecules: a theoretical study 
1997Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers 
1997Theoretical modeling of the interaction of water with poly-p-phenylene vinylene 
1997Towards a coherent description of the nature of the photogenerated species in the lowest-lying one-photon allowed excited state of isolated conjugated chains 
1997Excited states in poly (paraphenylenevinylene) and related oligomers: theoretical investigation of their relation to electrical and optical properties 
1997Low-lying electronic excitations and nonlinear optic properties of polymers via symmetrized density matrix renormalization group method 
1997A novel biodegradable and biocompatible ceramer prepared by the Sol− Gel process 
1997Electroluminescence in semiconducting conjugated polymers and oligomers: a quantum–chemical approach 
1997Highly polar chromophores in poled polymer films characterised by second harmonic generation 
1997Observation of photoinduced charge transfer in conducting polymer/fullerene composites using a high-bandgap polymer 
1997Influence of silicon atoms on the π‐conjugation in electroluminescent polymers 
1997An ab initio and semiempirical study of the first-and third-order polarizabilities in benzene and thiophene derivatives: electron correlation effects 
1997Spatial extent of the singlet and triplet excitons in cyano-substituted oligo (phenylene vinylene) s 
1997Photo‐oxidation of poly(p‐phenylenevinylene) 
1997Cyano-substituted polyparaphenylene vinylene: description of the nature of the lowest singlet and triplet excited states 
1997Electronic structure of molecular van der Waals complexes with benzene: Implications for the contrast in scanning tunneling microscopy of molecular adsorbates on graphite 
1997Investigation of the linear and nonlinear optical response of edge-linked conjugated zinc porphyrin oligomers by optical spectroscopy and configuration interaction techniques 
1996Polyacrylonitrile and conducting polymer composite coatings on nickel: Electrodeposition and characterization by means of atomic force microscopy 
1996An AFM study of excimer laser-irradiated polymer blends 
1996Towards a better understanding of polymer-based light-emitting diodes: a theoretical insight into the basic phenomena 
1996Efficient green light‐emitting diodes from a phenylated derivative of poly(p‐phenylene–vinylene) 
1996Two‐band tight‐binding model for push–pull polyenes 
1996Symmetrized density-matrix renormalization-group method for excited states of Hubbard models 
1996Theoretical investigation of the lowest singlet and triplet excited states in oligo (phenylene vinylene) s and oligothiophenes 
1996Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives 
1996Spatial extent of the singlet and triplet excitons in transition metal‐containing poly‐ynes 
1996Symmetrized DMRG Method for Excited States of Hubbard Models 
1996Nonlinear optical properties of nitro-aniline and methyl-aniline compounds—an exact correction vector INDO-SDCI study 
1996International Symposium, Santa Barbara, 22 January 1996: Preface 
1996Poling behavior of optical absorption spectra in carbazoles with one‐and two‐dimensional charge‐transfer character 
1996The interaction of poly (p‐phenylenevinylene) with air 
1996The exciton binding energy in luminescent conjugated polymers 
1996Conjugated Polymer Surfaces and Interfaces: A New Determination of the Electronic Band Structure of Emeraldine Base 
1996Electronic properties of dinuclear ruthenium—acetylide complexes: electrochemical and theoretical characterization 
1996A Festschrift in honour of professor Alan J. Heeger on the occasion of his 60th birthday-Preface 
1996Morphology of block copolymers and polymer composites by atomic force microscopy. 
1996The optical, electronic, and electroluminescent properties of novel poly (p-phenylene)-related polymers 
1996Block copolymer microdomain morphologies by phase detection imaging 
1996Influence of chain length and derivatization on the lowest singlet and triplet states and intersystem crossing in oligothiophenes 
1996The coupled electronic oscillators vs the sum‐over‐states pictures for the optical response of octatetraene 
1996Two-dimensional charge-transfer molecular design: control of anisotropy in linear and nonlinear optical properties for photonic device applications 
1996Intermolecular interactions in the molecular ferromagnetic NH4Ni(mnt)2· H2O 
1996Microdomain morphology analysis of block copolymers by atomic force microscopy with phase detection imaging 
1996Electroabsorption in poly (paraphenylene vinylene) and PtI: Exciton vs band descriptions 
1996F. Rohlfing*, DDC Bradley,*, A. Eberhardt, K. Müllen", J. Cornil “, D. Beljonne “ 
1996Surface modification of biomaterials in order to control cell adhesion. 
1996Acrylonitrile on Cu (100): A density functional theoretical study of adsorption and electrochemical grafting 
1996Excimer laser-induced surface modifications of biocompatible polymer blends 
1996Surface morphologies of chemically moidfied biomaterials as studied by Atomic Force Microscopy 
1996Linear and nonlinear optical response of dimethyl-amino-nitro-stilbene (DANS): Coupled oscillator representation versus sum-over-states picture 
1996The metal‐on‐polymer interface in polymer light emitting diodes 
1996Morphology and roughness of high-vacuum sublimed oligomer thin films 
1996Photoemission study of copper deposition on the conjugated polymer poly-3-hexylthiophene and comparison with quantum-chemical calculations 
1996Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface 
1996Electroabsorption spectroscopy of β-carotene and α, ω-bis (1, 1-dimethylheptyl)-1, 3, 5, 7, 9, 11, 13, 15-hexadecaoctaene 
1996Carbon black-filled polymer blends: A scanning probe microscopy characterization 
1996A combined theoretical and experimental study of the electrochemically induced chemisorption of acrylonitrile on nickel, copper, and zinc 
1996Theoretical and experimental studies of the interaction between sodium and oligothiophenes 
1996Electrochemical synthesis and characterization of the electronic structure of new conjugated polymers from dithienylene vinylene derivatives 
1996Experimental and theoretical studies of the π-electronic structure of conjugated polymers and the low work function metal/conjugated polymer interaction 
1996Relation between plasmons and the valence-band density of states in polymethylmethacrylate: Influence of ion irradiation on damage selectivity 
1996Excited states in bis-substituted polyenes: Configuration interaction description of the vertical excitation energies and nonlinear optical properties 
1996Chemical structure and vibrational properties of metal/conjugated polymer interfaces: a theoretical study 
1996Poly (p-phenylene vinylene) as active layer in light-emitting diodes: a theoretical investigation of the effects of derivatization 
1996Theoretical investigation of the molecular structure of aluminium triisopropoxide and its complexes in ring‐opening polymerization 
1995Theoretical investigation of nitrogen-containing polyisothianaphthene derivatives 
1995The bacteriorhodopsin chromophore retinal and derivatives: an experimental and theoretical investigation of the second-order optical properties 
1995Poling behavior of two-dimensional charge transfer molecules 
1995Two‐photon absorption and third‐harmonic generation of di‐alkyl‐amino‐nitro‐stilbene (DANS): A joint experimental and theoretical study 
1995Linear and Nonlinear Spectroscopy of β-Carotene and Other Oligo-polyenes: Experimental and Theoretical Studies 
1995Poly (p-phenylene vinylene) in light-emitting diodes: Nature of the lowest singlet and triplet excited states and effects of derivatization 
1995Optical absorption spectra of aromatic isothianaphthene oligomers: Theory and experiment 
1995Electronic structure of phenylene vinylene oligomers: influence of donor/acceptor substitutions 
1995Ab initio study of the nonlinear optical properties of urea: electron correlation and dispersion effects 
1995Theoretical 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 
1995Theoretical investigation of the lowest singlet and triplet states in poly (paraphenylene vinylene) oligomers 
1995Thin films of polymer blends: surface treatment and theoretical modeling 
1995Nonlinear Spectroscopy of DANS Side Chain Polymers 
1995The Lowest Excited States in Oligo (Phenylenevinylene) s: A Theoretical Investigation of Optical Absorption Spectra and Geometry Relaxation Phenomena 
1995Correction vector method for exact dynamic NLO coefficients in restricted configuration space 
1995Heresy in the world of organic nonlinear optics 
1995The aluminum/polyethylene terephthalate interface: A joint theoretical and experimental study 
1995Modeling of nonlinear optic and ESR response of CDW MX Materials 
1995Theoretical study of p- and n-type doping of the leucoemeraldine base form of polyaniline: Evolution of the geometric and electronic structure 
1995Nonlinear optical properties of donor-acceptor polyenes: Frequency-dependent calculations of the relationship among molecular polarizabilities, α, β, and γ, and bond-length … 
1995Nature of the optical transitions in charged oligothiophenes 
1995Two-band model description of electroabsorption and third-harmonic generation in 1-D MX linear chains 
1995Polaron-pair binding due to interchain coupling in conjugated polymers 
1995Photogeneration of polarons in sexithiophene oligomers 
1995Chemical and electronic aspects of metal/conjugated polymer interfaces. Implications for electronic devices 
1995Theoretical investigation of the second-order nonlinear optical properties of calix [4] arene molecules 
1995Electronic structure of pristine and sodium‐doped cyano‐substituted poly(2,5‐dihexyloxy‐p‐phenylenevinylene): A combined experimental and theoretical study 
1995Electronic and Nonlinear Optical Properties of Organic Molecules: Assessment of the Influence of the Molecular Structure 
1995Nonlinear optical properties of bacteriorhodopsin, retinal, and related molecules 
1995Experimental and Theoretical Studies of Nonlinear Optical Chromophores 
1995‘Vibronic contributions in frequency-dependent linear and nonlinear optical processes: a joint experimental and theoretical study 
1995Electronic structure of statistical and block poly (p-phenylene)-polyacetylene copolymers 
1995Theoretical and experimental investigation of the second-order nonlinear optical properties of retinal and derivatives 
1995Nature of optical transitions in conjugated oligomers. I. Theoretical characterization of neutral and doped oligo (phenylenevinylene) s 
1995Degenerate four-wave mixing in saturable dye-doped polymers: comparison of different xanthene dyes in poly (vinyl alcohol) films 
1995Experimental and theoretical studies of the electronic structure of poly (p-phenylenevinylene) and some ring-substituted derivatives 
1995Vibronic structure in the optical absorption spectra of phenylene vinylene oligomers: a joint experimental and theoretical study 
1995Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap 
1995Analyse morphologique par microscopie à force atomique de films minces de copolymères et de mélanges de polymères 
1995Chemical and electronic structure of conjugated polymer/metal interfaces relevant in LED devices 
1995Conjugated polymers and oligomers: Designing novel materials using a quantum‐chemical approach 
1995Nature of optical transitions in conjugated oligomers. II. Theoretical characterization of neutral and doped oligothiophenes 
1995Solvent effects on the second-order nonlinear optical response of. pi.-conjugated molecules: A combined evaluation through self-consistent reaction field calculations and hyper … 
1995Self-trapping of positive polarons upon evolution from leucoemeraldine to pernigraniline: A theoretical study 
1994A simple model relating the linear and nonlinear polarization in organic polymethine dyes 
1994Theoretical investigation of two-photon absorption and third-harmonic generation in a long thiophene oligomer: α-heptathiophene 
1994Interface formation between poly (2, 5-diheptyl-p-phenylenevinylene) and calcium: implications for light-emitting diodes 
1994Theoretical study of the interaction between sodium and oligomers of poly (p-phenylenevinylene) and poly (p-phenylene) 
1994Theoretical modeling of the geometric and electronic structure of polymer/graphite interfaces 
1994Theoretical Investigation of the Magnetic Dipole and Electric Quadrupole Contributions to the Second-Harmonic Generation in C60 and C70 
1994Theoretical evolution of the third‐order molecular polarizabilities as a function of chain length in thiophene and pyrrole oligomers 
1994Theoretical analysis of the charge‐storage states in diphenylpolyenes with one to seven double bonds 
1994Synthesis of a Fully Unsaturated “Molecular Board” 
1994Theoretical studies of the interaction between aluminum and poly(p‐phenylenevinylene) and derivatives 
1994The evolution of charge-induced gap states in degenerate and non-degenerate conjugated molecules and polymers as studied by photoelectron spectroscopy 
1994A two-band model for donor/conjugated-bridge/acceptor systems 
1994The chemical and electronic structure of the interface between aluminum and conjugated polymers 
1994Magnetic dipole and electric quadrupole contributions to second‐harmonic generation in C60—A valence effective hamiltonian study 
1994Photoinduced absorption study of sexithiophene; evidence for photogeneration of polarons 
1994Electronic and chemical structure of conjugated polymers and their interfaces: experiment, theory and a glance toward the future 
1994Third-Order Nonlinear Optical Properties of Oligomers of Thienyleneethynylenes and Thienylenevinylene 
1994Experimental demonstration of the dependence of the first hyperpolarizability of donor-acceptor-substituted polyenes on the ground-state polarization and bond length alternation 
1994P, Tackx. A. Persoons, BM Pierce 
1994Electronic structure of 4-BCMU polydiacetylene studied by angle-dependent photoelectron spectroscopy 
1994Electronic structure of π-conjugated arylene ethynylene polymers 
1994Electronic band structure of conjugated polymers 
1994Theoretical study of pyrrole oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties 
1994Theoretical studies of the aluminum/emeraldine interface 
1994Molecular geometry and nonlinear optics 
1994Experimental 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 … 
1994Nature of photoexcitations in poly (paraphenylene vinylene) and its oligomers 
1994Theoretical characterization of the second-order nonlinear optical properties of conjugated organic molecules: From dipolar to octupolar compounds 
1994A joint theoretical and experimental study of the aluminium/polyethylene terephthalate interface 
1994Theoretical investigation of the nonlinear optical properties of oligomers of polythienylenemethylidene, a low band‐gap material 
1994Symmetry-specific electron-phonon coupling for electronic states near the Fermi energy of metallic polyaniline: resonant Raman scattering 
1994Semiempirical studies of the interaction between metals and π‐conjugated polymers: Sodium on diphenylpolyenes and aluminum on poly (p‐phenylenevinylene … 
1994Electronic structure of polyparaphenylene vinylene copolymers: The relationship to light‐emitting characteristics 
1994Theoretical study of the conjugation length effect on the electronic and second‐order nonlinear optical properties of amino–nitro diphenylacetylenes 
1994Third2order nonliear optical response in organic materials: theoretical and experimental aspects1Chem 
1994Theoretical study on the nonlinear optical properties of MX-chain 
1994Synthese eines vollständig ungesättigten „molekularen Brettes” ︁ 
1994Organic Materials for Electronics: Proceedings of Symposium D on Organic Materials for Electronics: Polymer Interfaces with Metals and Semiconductors of the 1994 E-MRS Spring … 
1994Quantum Chemical Computational Calculation of Nonlinear Susceptibilities of Organic Materials 
1994Evolution of charge-induced gap states in short diphenylpolyenes as studied by photoelectron spectroscopy 
1994Optical absorptions in poly (paraphenylene vinylene) and poly (2, 5-dimethoxy-1, 4-paraphenylene vinylene) oligomers 
1994Electronic structure of poly (p-phenylene)-poly (acetylene) copolymers 
1994Photoexcitations in Poly (Paraphenylene Vinylene) 
1994Electric field modulated nonlinear optical properties of donor-acceptor polyenes: sum-over-states investigation of the relationship between molecular polarizabilities (. alpha … 
1994Optical absorption studies of sodium doped poly (cyanoterephthalylidene) 
1994Experimental and theoretical investigations of the 2nd-order nonlinear-optical properties in visual chromophores and related molecules 
1994Experimental and theoretical investigations of the second-order nonlinear optical properties in retinal and related visual chromophores 
1994A unified description of linear and nonlinear polarization in organic polymethine dyes 
1994Reactions of low work function metals Na, Al, and Ca on α, ω‐diphenyltetradecaheptaene. Implications for metal/polymer interfaces 
1994Selective localization of carbon black in immiscible polymer blends: a useful tool to design electrical conductive composites 
1994Metal/conjugated polymer interfaces: a local density functional study of aluminum/polyene interactions 
1994Symposium D: Organic materials for electronics: Polymer interfaces with metals and semiconductors 
1994Tuning of large second hyperpolarizabilities in organic conjugated compounds 
1994P. Tack, and A. persoons 
1994A density-functional theory study of the aluminum/polythiophene interface 
1994Influence of donor and acceptor substituents on the electronic characteristics of poly (paraphenylene vinylene) and poly (paraphenylene) 
1994Electronic structure of polyparaphenylene vinylene copolymers and derivatives: Aspects related to electrolurninescence characteristics 
1994Theoretical investigation of neutral and charged defects in the pernigraniline base form of polyaniline 
1993Charge storage states in polyenes 
1993Theoretical study of thiophene oligomers: electronic excitations, relaxation energies, and nonlinear optical properties 
1993Proceedings of the International Conference on Science and Technology of Synthetic Metals The chemical and electronic structure of the interface between aluminum and conjugated … 
1993Theoretical investigation of the structure and electronic properties of poly (dithieno [3, 4-b: 3', 4'-d] thiophene), a small-band-gap conjugated polymer 
1993Experimental and theoretical studies of the electronic structure of Na-doped poly (para-phenylenevinylene) 
1993Experimental and theoretical studies of the electronic structure of substituted and unsubstituted poly (para-phenylenevinylene)(PPV) 
1993Theoretical investigation of the p-doping of leucoemeraldine base: formation of positive polarons 
1993The chemical and electronic structure of the interface between aluminum and polythiophene semiconductors 
1993Electronic structure of conjugated regular copolymers: fine tuning of band gap value 
1993Theoretical studies of the aluminum/poly (p-phenylene vinylene) interface 
1993Evolution of the electronic structure in a conjugated polymer series: polyacetylene, poly (p-phenylene), and poly (p-phenylenevinylene) 
1993Theoretical studies of the aluminum/trans-polyacetylene interface: calculations of model systems and comparison to experiment 
1993Theoretical characterization of ring torsional solitons in polyparaphenylene 
1993The Chemical and Electronic Structure of Metal/Conjugated Polymer Interfaces: A Joint Theoretical and Experimental Study 
1993Electronic and Nonlinear Optical Properties of Conjugated Molecules and Polymers: A Quantum Chemistry Approach 
1993Electronic structure of polysilanes: influence of substitution and conformation 
1993Nonlinear optical properties of proteins measured by hyper-Rayleigh scattering in solution 
1993Lattice relaxation in linear polyenes 
1993First hyperpolarizability of octopolar ions by hyper-Rayleigh scattering 
1993Electronic structure and nonlinear optical properties of fullerenes 
1993A Quantum-Chemical Approach to the STM Imaging of Organic-Molecules on Graphite 
1993Influence of molecular architecture and chain length on the nonlinear optical response of conjugated oligomers and polymers 
1993Optical spectra and excitations in phenylene vinylene oligomers 
1993Electronic structure of polydithieno [3, 4-b; 3', 4'-d] thiophene, a small bandgap conjugated polymer 
1993A theoretical investigation of the aluminum/polyaniline interface 
1993A quantum chemical investigation of the interaction of organic molecules and polymers with graphite. Comparison with the STM imaging of organic adsorbates 
1993Soliton pair charge storage in doped polyene molecules: Evidence from photoelectron spectroscopy studies 
1993Metal/conjugated polymer interfaces: A theoretical investigation of the interaction between aluminum and trans‐polyacetylene oligomers 
19931,3‐Bis(2‐thienylmethylene)1‐1H,3H1‐thieno[3,4‐c]thiophene: A Precursor for a New Low Band Gap Polymer 
1993Electronic structure of platinum-containing polyynes 
1993Theoretical Investigation of The Static Third-Order Polarizabilities in Push-Push, Pull-Pull and Push-Pull Polyenes 
1993Electronic structure of PTFE substrates to be used for the preparation of ordered organic overlayers 
1993Conjugated Organic Molecules With Octupolar Symmetry: Novel Compounds With Large Quadratic Non-linear Optical Properties 
1993Optimization of the First and Second Hyperpolarizabilities of Organic Dyes 
1993Theoretical study of the electronic structure of poly (2, 5-dimethoxyparaphenylenevinylene) and its oligomers 
1993Investigations of the beta-response in organic molecules from dipolar to octupolar systems 
1993Theoretical investigation of the conformational behavior of 2, 2′-bithiophene 
1993Theoretical analysis of the geometric and electronic structure of small-band-gap polythiophenes: Poly (5, 5'-bithiophene methine) and its derivatives 
1993Influence of electron-electron interaction on the vibrational frequency in one-dimensional dimerized conjugated systems 
1993Solitons in doped β-carotene films: optical absorption and Esr studies 
1993Erratum: Electronic structure and nonlinear optical properties of the fullerenes and : A valence-effective-Hamiltonian study 
1993Novel low bandgap polymers: polydicyanomethylene-cyclopentadithiophene and-dipyrrole 
1993Soliton Charge Storage in Doped β-Carotene: Consistency of Optical Absorption and ESR Measurements with Calculations of the Molecular and Electronic Structure 
1993Determination of the hyperpolarizability of an octopolar molecular ion by hyper-Rayleigh scattering 
1993Methods and techniques in computational chemistry: METECC-94 
1993Donor-acceptor diphenylacetylenes: geometric structure, electronic structure, and second-order nonlinear optical properties 
1993A photoelectron spectroscopy study of the charge-induced π-electronic structural changes in α. ω.-diphenyltetradecaheptaene, a model molecule for polyacetylene 
1993The chemical and electronic structure of the interface between aluminum and conjugated polymers or molecules 
1992On the second-order polarizability of conjugated. pi.-electron molecules with octupolar symmetry: the case of triaminotrinitrobenzene 
1992Modelling the Al/Polythiophene Interface: A Semiempirical Quantum Chemical Approach 
1992Electronic structure and nonlinear optical properties of the fullerenes and : A valence-effective-Hamiltonian study 
1992Fine tuning of the band gap in conjugated polymers via control of block copolymer sequences 
1992Static and dynamic optical nonlinearities in conjugated polymers: Third-harmonic generation and the dc Kerr effect in polyacetylene, polyparaphenylene vinylene, and … 
1992Electronic structure and nonlinear optical properties of push–pull conjugated molecules 
1992Theoretical investigations of the aluminum/polythiophene interface 
1992Geometric and electronic structure and nonlinear optical properties of push-push and pull-pull conjugated systems 
1992Nonlinear excitations in conjugated polymers: Characterization of ring torsional solitons in leucoemeraldine 
1992Relaxation of the first Bu excited state in linear polyenes: From trans‐butadiene to polyacetylene 
1992Characterization of [C6H7N]+˙ radical cations by tandem mass spectrometry 
1992The Electronic Structure of Poly (p-phenylene vinylene) 
1992Static and dynamic third-order susceptibilities in conjugated polymers: Hückel theory and VEH approach 
1992Energy transfer by plasmon mode during macromolecules ion irradiation 
1992Doped β-carotene films: spinless charge storage stabilized by structural relaxation 
1992Low-bandgap conjugated polymers. A joint experimental and theoretical study of the structure of polyisothianaphthene 
1992Polyparaphenylene Vinylene: SSH-Hamiltonian Description of the Electronic and Vibrational Properties 
1992Photoelectron spectra of phthalocyanine thin films: a valence band theoretical interpretation 
1992Geometric structure and electronic properties of poly [2, 3–8, 9] benzanthracene, a new fully fused-ring conjugated polymer 
1992Nonlinear optical processes in conjugated polymers: configuration interaction description of linear polyenes and VEH/SOS evaluation of polyarylene vinylenes 
1992Electronic Properties of Nonconjugated Polymers: 1, 4-Polybutadiene and 1, 4-Polyisoprene 
1992Nonlinear optical processes in short polyenes: Configuration interaction description of two‐photon absorption and third‐harmonic generation 
1992Molecular Materials for Nanoelectronics and Nanophotonics: A Quantum Chemistry Insight 
1992Theoretical study of torsion potentials in trans‐stilbene and substituted trans‐stilbenes: Modeling torsions in poly(paraphenylene vinylene) and derivatives 
1992Electronic structure and nonlinear optical properties of push-pull polyenes: theoretical investigation of benzodithia polyenals and dithiolene polyenals 
1992Polymer-solid interfaces: proceedings of the first international conference, Namur, Belgium, 2-6 september 1991 
1991Theoretical insight into the quadratic nonlinear optical response of organics: derivatives of pyrene and triaminotrinitrobenzene 
1991Photoemission study of the copper/poly (ethylene terephthalate) interface 
1991The evolution of the electronic structure of polyacetylene, poly (p-phenylene), and the copolymer poly (p-phenylenevinylene) as studied by photoelectron spectroscopy 
1991Towards organic polymers with small intrinsic band gaps. III. Geometric and electronic structures of the base and salt forms of polypyrrylenemethine 
1991Conjugated polymers 
1991Electronic structure and second-order polarizability of benzodithiapolyenals 
1991Structural, electronic, and nonlinear optical properties of p-amino-p′-nitrodiphenylacethylene compounds: A theoretical investigation 
1991Organic Materials for Nonlinear Optics and Photonics: NATO Advanced Research Workshop La Rochelle, August 27-31, 1990 Report of Theoretical Working Party 
1991Electronic structure of the aluminum/polythiophene interface: A joint experimental and theoretical study 
1991Electronic structure of aromatic conjugated polymers: Influence of ring torsions on the electronic properties of polyanilines and polyparaphenylene sulfide in the undoped and … 
1991On the nature of the ground state in push-pull conjugated molecules with large quadratic optical nonlinearities: from p-nitroaniline to p-nitro-p'-aminodiphenylhexatriyne 
1991Quantum chemistry aided design of organic polymers: an introduction to the quantum chemistry of polymers and its applications 
1991Structural and Electronic Properties of Push-Pull Conjugated Molecules: A Theoretical Investigation of p-Amino-p’-Nitrodiphenylacetylene Compounds 
1991Static and dynamic third-harmonic generation in long polyacetylene and polyparaphenylene vinylene chains 
1991Influence of ring-torsion dimerization on the band gap of aromatic conjugated polymers 
1991Electronic Structure of Metal/Polymer Interfaces: Aluminum on Conjugated Polymers 
1991Theoretical investigation of the effect of doping on the electronic properties of polyparaphenylene vinylene 
1991Electronic structure of polysilane oligomers 
1991Valence Electronic Structure of PMMA: Theoretical Analysis of Experimental XPS Data 
1991Conjugated polymers: on the parallel between the electrical conduction mechanism and the nonlinear optical response 
1991Influence of polymerization irregularities on the electronic properties of polythiophene 
1991SSH-Hamiltonian description of the electronic structure and vibrational properties of polyparaphenylene vinylene 
1991A theoretical approach to the STM imaging of adsorbates on the graphite surface 
1991Theoretical investigation of the electronic and geometric structures and nonlinear optical properties of 2H-pyrrole derivatives 
1991Third Order Nonlinear Optical Effects in Conjugated Polymers 
1991Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles 
1991Electronic structure of conducting polymers with nonconjugated backbones: 1, 4-polybutadiene and 1, 4-polyisoprene 
1991Electronic properties of the base and protonated forms of polypyrrylenemethine, a small bandgap conjugated polymer 
1991AB initio study of the structural, electronic, and nonlinear optical properties of pyrrole derivatives 
1990Polyacetylenes: from conduction properties to nonlinear optics 
1990Electronic structure of poly (ether—ether—ketone), PEEK 
1990Electronic Structure of Processable Conducting Polymers 
1990Influence of annelation on the electronic properties of phthalocyanine macrocycles 
1990Electronic structure of phthalocyanines: Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals 
1990LCAO Ab initio band structure calculations for polymers 
1990Valence electronic structure of polystyrenes with different tacticities: how to go (or not to go) too far? A joint theoretical and experimental approach 
1990The coupling between electronic structure, geometric structure, and nonlinear optical properties in conjugated materials: the case of linear polyenes 
1990Linear Polyenes: The Interplay between Electronic Structure, Geometric Structure, and Nonlinear Optical Properties 
1990Theoretical investigation of gas-phase torsion potentials along conjugated polymer backbones: polyacetylene, polydiacetylene, and polythiophene 
1990Electronic structure of polyimide and related monomers: Theory and experiment 
1990Working Groups Reports 
1990Conjugated heterocyclic copolymers: Correlation between electronic structures and conducting properties 
1990Theoretical investigation of the relaxed geometry in the first singlet Bu excited state of polyacetylene oligomers 
1990dos Santos and Brédas reply 
1990Macrocycles as Molecular Units to Build up Electroresponsive Materials: A Comparative Theoretical Investigation of the Electronic and Optical Properties of Phthalocyanine and … 
1990Comment on ‘‘Role of disorder in the conduction mechanism of polyanilines’’ 
1990The poly‐3‐hexylthiophene/NOPF6 system: A photoelectron spectroscopy study of electronic structural changes induced by the charge transfer in the solid state 
1989The role of solitons in the first Bu excited state of polyene chains: from short polyenes to polyacetylene 
1989The valence electronic structure of isotactic polystyrene revisited 
1989Theoretical design of small bandgap polypyrrole derivatives 
1989Electronic structure and nonlinear optical properties of polythiophene, polythieno [3, 4-c] thiophene, polyisothianapthene oligomers and their vinylene derivatives 
19897-Electronic Structure of Poly (3-hexylthiophene) Studied by Photoelectron Spectroscopy 
1989Towards organic polymers with small intrinsic band gaps. II. Investigation of the electronic structure of poly (pyrenylene vinylenes) 
1989Oxidized Polyaniline: Effects of Protonation on the Electronic Structure of Pernigraniline 
1989Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation 
1989Protonation process of pernigraniline: a theoretical investigation 
1989Electronic structure of highly conducting conjugated polymers: evolution upon doping of polyacetylene, polythiophene, and polyemeraldine 
1989Nonlinear excitations in pernigraniline, the oxidized form of polyaniline 
1989Influence of molecular architecture on electronic and transport properties in sulfur-containing heterocyclic conducting polymers 
1989An INDO/S-CI study of the photoinduced absorption spectrum of polyemeraldine 
1989Thermochromism in the poly (3-alkylthiophene) s: A study of conformational defects by photoelectron spectroscopy 
1989Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato) cobalt (III … 
1989Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal 
1989Molecular structure and transport properties in thiophene-based polyheterocycles 
1989Investigation of the Electronic Structure of Polymeric Vinylene Derivatives of Pyrene 
1989Theoretical study of the influence of thermochromic effects on the electronic structure of poly (3-hexylthiophene) 
1989The Role of Solitons in the Nonlinear Optical Properties of Polyenes and Polyacetylene Chains 
1989Theoretical aspects and design of conjugated polymers for nonlinear optics 
1989Electronic structure of segmented polyacetylene: Influence of a random distribution of sp3 defects and soliton wavefunction characteristics 
1989Comment on ‘‘Electron correlation and bond alternation in polymers’’ 
1989Theoretical studies of the complexes of benzene and pyrene with water and of benzene with formic acid, ammonia, and methane 
1989Direct observation of charge-induced π-electronic structural changes in a conjugated polymer 
1989Electronic structure and nonlinear optical properties of aromatic polymers and their derivatives 
1989Elementary excitations in poly-p-phenylene imine, the oxidized form of polyaniline 
1989Electronic Structure and Nonlinear Optical Properties of Polythiophene, Polythieno [3, 4-C] thiophene and Polyisothianaphthene Oligomers and Their Vinylene Derivatives M. Dory … 
1989Electronic excitation properties of trans-polyacetylene and polythiophene as a function of doping level 
1989Density of electronic states in periodic and disordered chains of segmented polyacetylene 
1988Head-head interactions in zwitterionic associating polymers 
1988Pthalimide on copper: A model system to address certain site‐specific interactions at the polyimide–copper interface 
1988Electronic structure of metal‐free phthalocyanine: A valence effective Hamiltonian theoretical study 
1988Theoretical studies of the structure of the benzene-hydrogen fluoride complex 
1988Evolution of the electronic structure of polyacetylene and polythiophene as a function of doping level and lattice conformation 
1988Electronic structure of polyisothianaphthene 
1988Thiazole-based polymers: synthesis, characterization and electronic structure 
1988Electronic and nonlinear optical properties of polyarylene vinylenes and related conjugated systems 
1988Théorie quantique des polymères et objectifs industriels 
1988A theoretical approach to highly conducting and nonlinear optically active polymers 
1988Band Structure Calculations for the Polaron Lattice in the Highly Doped Regime of Polyacetylene, Polythiophene, and Polyaniline 
1988Thermochromism in poly (3‐hexylthiophene) in the solid state: a spectroscopic study of temperature‐dependent conformational defects 
1987EMRS Meeting XVII 
1987Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O6. 5+ x precursors to high-Tc superconducting materials 
1987Ultra violet and X-ray photoelectron spectroscopy of crystal violet 
1987Electronic and Nonlinear Optical Properties of Conjugated Polymers: A Quantum Chemistry Approach 
1987Electronic structure of the alkyl, benzyl and methoxy derivatives of polythiophene 
1987Theoretical design of polymeric materials for nonlinear optics 
1987UHV-compatible processing of conducting polymers: polythiophene 
1987Electronic structure of polyimide 
1987Polaron lattice in highly conducting polyaniline: Theoretical and optical studies 
1987Electronic and transport properties of highly conducting polymers 
1987Theoretical design of polymeric conductors 
1987Electronic structure of amorphous hydrogenated carbon films 
1987Theoretical characterization of the electronic structure of phthalocyanine and related macrocycles 
1987Influence of the Monomer Size on the Electronic Structure of Thiophene-Like Polymers 
1987Electronic structure of polythiophene 
1987Electronic structure of sulphur-containing conducting polymers 
1987of Thiophene-Like Polymers 
1987Polarons and bipolarons in doped polythiophene: A theoretical investigation 
1987Band structure of YBa2Cu3Ox in relation with the oxygen vacancy distribution 
1987Theoretical Investigations of Segmented Polyacetylene 
1987Molecular engineering of organic polymers with a very small intrinsic bandgap: a theoretical approach 
1987Band structure of YBa/sub 2/Cu/sub 3/Osub (x) in relation with the oxygen vacancy distribution 
1987en Amorphous Hydrogenated Carbon Films, eds. P. Koidl y P. Oelhafen 
1987Electronic structure of conducting polymers from heteroaromatic bicyclic compounds 
1986das, R. Silbey, Handbook of Conducting Polymers, Vol. 2 
1986Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives 
1986Electronic structure of highly conducting polymers 
1986Polyaniline: a theoretical study 
1986Evolution of structure and electronic properties in oxidized polyaniline as a function of the torsion angle between adjacent rings 
1986Electronic structure of polyacrylonitrile 
1986Theoretical studies on polyaniline 
1986X-ray photoelectron spectroscopy of polyacrylonitrile 
1986Handbook of Conducting Polymers vol 2 ed TA Skotheim 
1986Solitons, polarons, and bipolarons in conjugated polymers 
1986Electronic‐structure evolution upon thermal treatment of polyacrylonitrile: A theoretical investigation 
1986Étude Théorique des Propriétés Électroniques et Électrochimiques de la Polyaniline 
1986Handbook of conducting polymers 
1985Electronic structure of the insulating forms of polyaniline 
1985Theoretical Prediction of Potentially New Highly Conducting Polymer Complexes: Veh Study of Nitrogen and Oxygen Containing Conjugated Polymers 
1985Geometric and electronic structures of isothianaphthene and thieno [3, 4-C] thiophene: A theoretical investigation 
1985Electronic structure of polystyrene: a valence effective Hamiltonian theoretical study 
1985Relationship between band gap and bond length alternation in organic conjugated polymers 
1985Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): Evolution of the electronic properties as a function of the torsion angle between … 
1985Long polyene and polydiacetylene oligomers: Pariser–Parr–Pople investigation of the geometric and electronic structures in the first 1Bu excited state 
1985Polarons, bipolarons, and solitons in conducting polymers 
1985Theoretical Investigation of a New Class of Soliton-Supporting Conjugated Polymers: Polyarenemethides 
1985The Synthesis, Properties and Structure of Poly (Peri-Naphthalene): a Conducting, Undoped Organic Polymer 
1985Valence effective Hamiltonian study of the electronic structure of polysulfur nitride,(SN) x 
1985Acc. Chem. Res. 
1985Electronic properties of amorphous carbon films 
1985Polythieno (3, 2-b] Pyrrole: Preparation, Structure 
1985Theoretical study of the electronic properties and crystal structure of poly (perinaphthalene): On the origin of high observed conductivities 
19851. PREPARATION Thieno [3, 2-b] pyrrole 
1985Bipolarons in doped conjugated polymers: a critical comparison between theoretical results and experimental data 
1985Polythieno [3, 2-b] pyrrole: preparation, structure and properties 
1985Springer Series in Solid State Sciences, Vol. 63 
1985Aromatic polymers: evolution of their electronic properties as a function of bond-length alternation and torsion angle along the chains 
1985New class of soliton-supporting polymers: Theoretical predictions 
1984Electronic structure of hydrogen-bonded imidazole chains. Influence of the proton position 
1984Electronic properties of polyquinolines and poly (2, 6-naphthylene) 
1984Electronic properties of doped organic polymers: A quantum-chemical study 
1984Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: An ab initio study of the geometry and electronic-structure modifications upon doping 
1984J. G. Fripiat, JM Andre, and RR Chance 
1984Electronic properties of polypyrrole: An ab initio Hartree–Fock study 
1984Doped Conjugated Polymers: Theory and Experiment 
1984The evidence for bipolarons in pyrrole polymers 
1984Redox Properties of Conjugated Polymers: A Successful Correlation of Theory and Experiment 
1984Towards Specific AB Initio Programs for Polymer Calculations 
1984The role of mobile organic radicals and ions (solitons, polarons and bipolarons) in the transport properties of doped conjugated polymers 
1984Bipolaron transport in doped conjugated polymers 
1984Optical study of poly‐β, β′‐dimethylpyrrole perchlorate: Evidence for bipolarons 
1984Polarons and bipolarons in polypyrrole: Evolution of the band structure and optical spectrum upon doing 
1983Chain-length dependence of electronic and electrochemical properties of conjugated systems: polyacetylene, polyphenylene, polythiophene, and polypyrrole 
1983Theoretical studies of localization phenomena in excited states of polyene chains 
1983Electronic properties of sulfur containing conjugated polymers 
1983Exchange, correlation, and band gaps in conjugated linear chains 
1983Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide 
1983Neutral and charged soliton defects in polyacetylene 
1983Documentation for an ab initio polymer program (PLH) 
1983Cancellation of low order electric moments of the unit cell: An efficient way of calculating crystal field effects in Hartree–Fock computations on periodic systems 
1983Solitons and polarons in polyacetylene: Self-consistent-field calculations of the effect of neutral and charged defects on molecular geometry 
1983Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and … 
1983Bipolarons in polypyrrole chains 
1983effective Hamiltonian technique for nitrogen containing polymers: electronic structure of polypyrrole pyrolized polyacrylonitrile paracyanogen polymethineimine 
1982Ab initio effective Hamiltonian study of the electronic properties of conjugated polymers 
1982Comparative Theoretical Study of the Doping of Conjugated Polymers: Polyacetylene and Polyparaphenylene 
1982Structural basis for semiconducting and metallic polymer dopant systems 
1982Conducting complexes of conjugated polymers: a comparative study 
1982Electronic structure of highly conducting poly-(-phenylene) chains: An ab initio Hartree-Fock study 
1982Valence effective Hamiltonian study of the electronic structure of poly(p‐phenylene) and poly(p‐phenylene sulfide) 
1982Comparative theoretical study of the doping of conjugated polymers: polarons in polyacetylene and polyparaphenylene 
1982Ab initio Hartree—Fock calculations of model polyacetylene chains using a Christoffersen basis set 
1982Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride,(SN) x, chain 
1981Theoretical study of charge transfer and bond alternation in doped polyacetylene 
1981Macromolecular Metals and Semiconductors: A Comparative Study 
1981Some aspects of bonding and binding in polymeric chains 
1981A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetylene 
1981Nonempirical studies of the electronic properties of highly conducting polymers 
1981Theoretical studies of charged defect states in doped polyacetylene and polyparaphenylene 
1981Restricted Hartree-Fock investigation of the changes induced in the electronic structure of an infinite chain of hydrogen atoms when doping with lithium 
1980An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene 
1980Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers 
1980Recent advances in the quantum theory of polymers: proceedings of the workshop held in Namur (Belgium), February 11-14, 1979 
1980AMO in linear chains of hydrogen atoms revisited 
1980Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level 
1978On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymers 
1978Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique 
1978Fourier Transformation Technique 
1978A floating spherical gaussian orbital model for polymers. II. An extended formalism and computational procedure for saturated and conjugated systems 
1977A Floating Spherical Gaussian Orbital (FSGO) model for polymers: calculation of X-ray diffraction structure factors