KMap
- Center for Soft PhotoElectroChemical Systems (SPECS)
undefined (CD)
2022
$1.8MActive - Molecular Design of Highly Efficient Organic Solar Cells Based on Nonfullerene Acceptors
Co-Investigator (COI)
2020
$740.0KActive - Collaborative Research: Excited-State Dynamics in Organic Charge-Transfer Compounds: An Experimental and Theoretical Study
Principal Investigator (PI)
2020
$140.8K
- Hole versus electron transport in fullerenes
2023
- Pivotal Role of Transition Density in Circularly Polarized Luminescence
2023
- Relationshibetween Energetic Disorder and Reduced Recombination of Free Carriers in Organic Solar Cells
2023
- π‐Conjugated Carbon‐Based Materials for Infrared Thermal Imaging
2023
- Towards Efficient and Stable Donor‐Acceptor Luminescent Radicals
2023
- Remarkable conductivity enhancement in P-doped polythiophenes via rational engineering of polymer-dopant interactions
2023
- Resolving atomic‐scale interactions in nonfullerene acceptor organic solar cells with solid‐state NMR spectroscopy, crystallographic modelling, and molecular dynamics simulations
2022
- Enhancement of thermally activated delayed fluorescence TADF) in multi-resonant emitters via control of chalcogen atom embedding
2022
- Ring-to-Chain Structural Relaxation of Elemental Sulfur upon Photoexcitation
2022
- Purely Organic Emitters for Multiresonant Thermally Activated Delay Fluorescence: Design of Highly Efficient Sulfur and Selenium Derivatives
2022
- Limiting factors for charge generation in low-offset fullerene-based organic solar cells
2022
- Resolving atomic-scale interactions in non-fullerene acceptor organic solar cells by high-field NMR crystallography
2022
- Energy transfer processes in hyperfluorescent organic light-emitting diodes
2022
- Asymmetric electron acceptor enables highly luminescent organic solar cells with certified efficiency over 18%
2022
- Resolving Atomic-Scale Interactions in Nonfullerene Acceptor Organic Solar Cells with Solid-State NMR Spectroscopy, Crystallographic Modelling, and Molecular Dynamics Simulations
2022
- Lower limits for non-radiative recombination loss in organic donor/acceptor complexes
2022
- Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations
2022
- Access to sensitive near infrared circularly polarized light detection via non-fullerene acceptor blends
2022
- Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar cells
2022
- The role of intermolecular interactions on the performance of organic thermally activated delayed fluorescence tadf) materials
2021
- A unified description of non-radiative voltage losses in organic solar cells
2021
- Impact of chemical modifications on the luminescence properties of organic neutral radical emitters
2021
- Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low‐Disorder Molecular Semiconductors
2021
- Organic solar cells: on the physical origins of charge separation at donor–acceptor interfaces in organic solar cells: energy bending versus energy disorder Adv. Theory Simul …
2020
- Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions
2020
- Thermally activated delayed fluorescence sensitization for highly efficient blue fluorescent emitters
2020
- Suppression of concentration quenching in ortho‐substituted thermally activated delayed fluorescence emitters
2020
- Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells
2020
- Organic neutral radical emitters: Impact of chemical substitution and electronic-state hybridization on the luminescence properties
2020
- Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends
2020
- Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals
2020
- On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder
2020
- Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence TADF) efficiency of pentacarbazole-benzonitrile emitters
2020
- Electronic Structure of Multicomponent Organic Molecular Materials: Evaluation of Range-Separated Hybrid Functionals
2020
- Hyperfluorescence-Based Emission in Purely Organic Materials: Suppression of Energy-Loss Mechanisms via Alignment of Triplet Excited States
2020
- Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders
2019
- Charge‐Transport Properties of F6TNAP‐Based Charge‐Transfer Cocrystals
2019
- All-polymer solar cells: impact of the length of the branched alkyl side chains on the polymer acceptors on the interchain packing and electronic properties in amorphous blends
2019
- High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle
2019
- Quaternary charge-transfer solid solutions: electronic tunability through stoichiometry
2019
- Charge-transfer electronic states in organic solar cells
2019
- Design and synthesis of two-dimensional covalent organic frameworks with four-arm cores: prediction of remarkable ambipolar charge-transport properties
2019
- Electron-phonon coupling in binary organic semiconducting crystals Conference Presentation)
2019
- Organic charge-transfer compounds: complex interactions at the nanoscale
2019
- On the molecular origin of charge separation at the donor–acceptor interface
2018
- Organic Thin Films with Charge Carrier Mobility Exceeding that of Single Crystals
2018
- Every atom counts: Elucidating the fundamental impact of structural change in conjugated polymers for organic photovoltaics
2018
- Design rules for minimizing voltage losses in high-efficiency organic solar cells
2018
- Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description
2018
- 1.1 Theoretical Aspects
2018
- Solid-State Polarization, Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional
2018
- Langmuir–Blodgett thin films of diketopyrrolopyrrole-based amphiphiles
2018
- Impact of phonon dispersion on nonlocal electron–phonon couplings in organic semiconductors: the naphthalene crystal as a case study
2018
- Discovery of non-linear optical materials by function-based screening of multi-component solids
2018
- Donor conjugated polymers with polar side chain groups: The role of dielectric constant and energetic disorder on photovoltaic performance
2018
- Electro-active pi-Conjugated Oligomers and Polymers A Molecular Picture of Charge-Transfer Processes
2018
- Data underpinning- On the Molecular Origin of Charge Separation at the Donor-Acceptor Interface"
2018
- Assessing the nature of the charge-transfer electronic states in organic solar cells
2018
- Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems
2017
- Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency
2017
- Charge-transfer states in organic solar cells: Understanding the impact of polarization, delocalization, and disorder
2017
- Effect of solid-state polarization on charge-transfer excitations and transport levels at organic interfaces from a screened range-separated hybrid functional
2017
- Reply to Comment on Polymorphism in the 1: 1 Charge-Transfer Complex DBTTF-TCNQ and Its Effects on Optical and Electronic Properties
2017
- Up-conversion intersystem crossing rates in organic emitters for thermally activated delayed fluorescence: impact of the nature of singlet vs triplet excited states
2017
- Impact of active layer morphology on bimolecular recombination dynamics in organic solar cells
2017
- Organic thin films with charge-carrier mobility exceeding that of single crystals
2017
- Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
2017
- Electronic Properties of 1, 5-Diaminonaphthalene: Tetrahalo-1, 4-benzoquinone Donor–Acceptor Cocrystals
2017
- Electron-phonon coupling in anthracene-pyromellitic dianhydride
2017
- Characterizing the polymer: Fullerene intermolecular interactions
2016
- Polymorphism in the 1: 1 charge‐transfer complex DBTTF–TCNQ and its effects on optical and electronic properties
2016
- Packing and Disorder in Substituted Fullerenes
2016
- Charge-recombination processes in organic solar cells: the impact of charge-transfer states Conference Presentation)
2016
- To bend or not to bend–are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity?
2016
- CCDC 1440984: Experimental Crystal Structure Determination: 4, 8-bis 1, 3-benzoxazol-2-yl)2, 6-dihexyl 1, 3] thiazolo 5, 4-f]1, 3] benzothiazole
2016
- Why every atom counts: Fundamental impact of a minimal structural change in conjugated polymers for organic photovoltaics
2016
- Role of band states and trastates in the charge transport properties of organic semiconductors Conference Presentation)
2016
- CCDC 1440981: Experimental Crystal Structure Determination: 2, 6-dihexyl-4, 8-bis 1, 3-thiazol-2-yl)1, 3] thiazolo 5, 4-f]1, 3] benzothiazole
2016
- Benchmarking density functional theory approaches for the description of symmetry breaking in long polymethine dyes
2016
- Charge Transport in Crystalline Organic Semiconductors
2016
- Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
2016
- Temperature-mediated polymorphism in molecular crystals: the impact on crystal packing and charge transport
2015
- Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride PMDA) as a case study
2015
- Mode-selective vibrational control of charge transport in conjugated molecular materials
2015
- Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes
2015
- CCDC 1019650: Experimental Crystal Structure Determination:dibenzo c, pqr] tetraphene-7, 14-diyldiethyne-2, 1-diyl) bis trimethylsilane)
2015
- Mode-selective vibrational modulation of charge transport in organic electronic devices
2015
- Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C60 Interfaces: A Density Functional Theory Study
2014
- Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation
2014
- Low tradensity of states in solution-deposited organic semiconductors by Vibration Assisted Crystallization
2014
- Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport
2014
- Defect‐Driven Interfacial Electronic Structures at an Organic/Metal‐Oxide Semiconductor Heterojunction
2014
- Electronic properties of mixed-stack organic charge-transfer crystals
2014
- Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals
2014
- Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals
2014
- Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review
2014
- Charge transport properties of Perylene–TCNQ crystals: The Effect of stoichiometry
2014
- Toward a Robust Quantum-Chemical Description of Organic Mixed-Valence Systems
2014
- Freezing-in orientational disorder induces crossover from thermally-activated to temperature-independent transport in organic semiconductors
2014
- Vibronic coupling in the ground state of oligoacene cations: the performance of range-separated hybrid density functionals
2014
- Temperature activated transport tuned by libration in the charge-transfer salt trans-stilbene 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane STB-F4TCNQ)
2014
- Correlating non-geminate recombination with film structure: a comparison of polythiophene: fullerene bilayer and blend films
2014
- Temperature-mediated polymorphism: impact on packing motifs and charge transport
2014
- Role of band states and trastates in the electrical properties of organic semiconductors: Hopping versus mobility edge model
2013
- Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective
2013
- Electronic-structure theory of organic semiconductors: charge-transport parameters and metal/organic interfaces
2013
- Electronic and Charge-Transport Properties of the Au3(CH3NCOCH3)3 Crystal: A Density Functional Theory Study
2013
- Experimental reorganization energies of pentacene and perfluoropentacene: effects of perfluorination
2013
- Understanding the density functional dependence of DFT-calculated electronic couplings in organic semiconductors
2013
- Correction to “Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion”
2013
- Dipolar ferrocene and ruthenocene second-order nonlinear optical chromophores: a time-dependent density functional theory investigation of their absorption spectra
2013
- Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study
2013
- Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations
2013
- Organic Thin‐Film Transistors: Vibration‐Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin‐Film Transistors Adv. Mater. 48/2013)
2013
- Back Cover: Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations Chem. Eur. J …
2013
- Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals
2012
- Tuning delocalization in the radical cations of 1, 4-bis 4-diarylamino) styryl] benzenes, 2, 5-bis 4-diarylamino) styryl] thiophenes, and 2, 5-bis 4-diarylamino) styryl …
2012
- Thermal narrowing of the electronic bandwidths in organic molecular semiconductors: impact of the crystal thermal expansion
2012
- π‐Stacked Oligo phenylene vinylene) s Based on Pseudo‐Geminal Substituted 2.2] Paracyclophanes: Impact of Interchain Geometry and Interactions on the Electronic Properties
2012
- Factors governing intercalation of fullerenes and other small molecules between the side chains of semiconducting polymers used in solar cells
2012
- Ultralow doping in organic semiconductors: evidence of trafilling
2012
- Key electronic processes in organic solar cells: a theoretical perspective
2012
- The impact of molecular orientation on the photovoltaic properties of a phthalocyanine/fullerene heterojunction
2012
- Closely stacked oligo phenylene ethynylene) s: Effect of π-stacking on the electronic properties of conjugated chromophores
2012
- Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors
2012
- Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation
2012
- Theoretical investigation of triscarbazole derivatives as host materials for blue electrophosphorescence: effects of topology
2011
- Charge Transport in Functionalized Fluorinated Pentacenes
2011
- Design of efficient ambipolar host materials for organic blue electrophosphorescence: theoretical characterization of hosts based on carbazole derivatives
2011
- Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors
2011
- Dithienopyrrole as a building block for small molecules and conjugated polymers: Comparison of electronic and optical properties to those of analogs based on bithiophene and …
2011
- The interaction of charge carriers with lattice phonons in oligoacene crystals
2011
- A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiopheneerylenediimide complexes for organic …
2011
- Polymers with carbazole-oxadiazole side chains as ambipolar hosts for phosphorescent light-emitting diodes
2011
- Hexaazatriphenylene HAT) versus tri‐HAT: The bigger the better?
2011
- Electronic and Optical Properties of 4H-Cyclopenta[2,1-b:3,4-b′]bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and …
2010
- Electronic Properties of the 2,6-Diiododithieno[3,2-b:2′,3′-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study
2010
- Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene
2010
- Phosphine oxide derivatives as hosts for blue phosphors: A joint theoretical and experimental study of their electronic structure
2010
- Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a]quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals
2010
- Influence of structural dynamics on polarization energies in anthracene single crystals
2010
- Intramolecular electron-transfer rates in mixed-valence triarylamines: measurement by variable-temperature ESR spectroscopy and comparison with optical data
2009
- Intramolecular electron transfer in two-and three-center mixed-valence triarylamines
2009
- Electronic structure of self-assembled fluoro) methylthiol monolayers on the Au 1 1 1) surface: Impact of fluorination and coverage density
2009
- Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: naphthalene as a case study
2009
- Electronic structure of the pentacene–gold interface: A density-functional theory study
2009
- Photophysical properties of an alkyne-bridged bis zinc porphyrin)− perylene bis dicarboximide) derivative
2009
- Dipolar second-order nonlinear optical chromophores containing ferrocene, octamethylferrocene, and ruthenocene donors and strong π-acceptors: crystal structures and comparison …
2009
- Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry
2009
- Electronic structure and charge-transport parameters of functionalized tetracene crystals: impact of partial fluorination and alkyl or alkoxy derivatization
2009
- Molecular understanding of organic solar cells: the challenges
2009
- Impact of perfluorination on the charge-transport parameters of oligoacene crystals
2009
- Electron-phonon coupling in naphthalene crystal
2008
- Quantum-chemical approach to electronic coupling: Application to charge separation and charge recombination pathways in a model molecular donor− acceptor system for organic …
2008
- Trends in electron-vibration and electronic interactions in bis dimethylamino) mixed-valence systems: a joint experimental and theoretical investigation
2008
- Electronic and vibronic interactions at weakly bound organic interfaces: The case of pentacene on graphite
2008
- Charge-transport properties of the 1, 4-diiodobenzene crystal: A quantum-mechanical study
2008
- Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation
2008
- DAS Filho, Y. Olivier, R. Silbey, and J.L. Brédas
2007
- Theoretical aspects of charge transport in organic semiconductors: a molecular perspective
2007
- Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies
2007
- Electron-phonon coupling in organic semiconductors: A DFT-based approach
2007
- Charge-Transport Parameters in Molecular Organic Semiconductors.
2007
- Bis bis‐(4‐alkoxyphenyl) amino] Derivatives of Dithienylethene, Bithiophene, Dithienothiophene and Dithienopyrrole: Palladium‐Catalysed Synthesis and Highly Delocalised …
2007
- Charge transport in organic semiconductors
2007
- Charge transport in organic semiconductors vol 107, pg 926, 2007)
2007
- Charge transport parameters of the pentathienoacene crystal
2007
- Intersystem crossing processes in nonplanar aromatic heterocyclic molecules
2007
- ORGN 215-Spectroscopic characterization of bis di alkoxyphenyl) amine) s with thiophene-based bridges and their radical cations
2007
- On the Transport, Optical, and Self-Assembly Properties of pi-Conjugated Materials: A Combined Theoretical/Experimental Insight
2007
- Vibronic coupling in the ground and excited states of the oligoacene cations: A systematic density functional study
2006
- Structures and optical properties of bis triarylamine) mono-and dications with arylene-vinylene bridges
2006
- Probing charge transport in π-stacked fluorene-based systems
2006
- Probing delocalization in metal-acetylide systems: Pt-bridged metal-organic mixed-valence species
2006
- Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors
2006
- Vibronic coupling in organic semiconductors: the case of fused polycyclic benzene–thiophene structures
2006
- Vibronic coupling in the ground and excited states of oligoacene cations
2006
- Fused oligothiophenes as charge transport material
2006
- Charge-transport properties of conjugated oligomers and polymers: Evolution of electronic coupling
2006
- The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach
2006
- Excited-state properties and emission spectra of nonplanar heterocyclic helicenes
2006
- Bis triarylamine) mono-and dications with arylene-vinylene bridges: Structures, electron transfer, and nonlinear optical properties
2006
- A polarized response
2006
- A new class of mixed-valence systems with orbitally degenerate organic redox centers. Examples based on hexa-rhenium molecular prisms
2006
- Isolation and crystal structures of two singlet bis triarylamine) dications with nonquinoidal geometries
2006
- Homo‐/Heterotrinuclear Mixed‐Valent Oxo‐Centered Iron/Nickel Clusters—Mössbauer Studies on Internal Electron‐Exchange Processes
2005
- Borderline class II/III ligand-centered mixed valency in a porphyrinic molecular rectangle
2005
- Vibronic interactions in benzene-thiophene organic semiconductors
2005
- Intervalence Transitions in the Mixed-Valence Monocations of Bis triarylamines) Linked with Vinylene and Phenylene− Vinylene Bridges
2005
- A mixed-valence bis diarylamino) stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues
2005
- Electronic coupling in tetraanisylarylenediamine mixed-valence systems: the interplay between bridge energy and geometric factors
2005
- Vibronic coupling in the ground and excited states of the naphthalene cation
2004
- Delocalization in Platinum− Alkynyl Systems: A Metal-Bridged Organic Mixed-Valence Compound
2004
- A multimode analysis of the gas-phase photoelectron spectra in oligoacenes
2004
- Electronic couplings in organic mixed-valence compounds: the contribution of photoelectron spectroscopy
2004
- Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture
2004
- Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure− property relationships
2004
- Characterization of the molecular parameters determining charge transport in anthradithiophene
2004
- An anionic organic mixed-valence system with a remarkably well-resolved vibrational structure in its intervalence band
2003
- The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers
2003
- Charge-transfer transitions in triarylamine mixed-valence systems: the effect of temperature
2003
- Two-photon absorption and mixed-valence properties of dioxaborine derivatives
2003
- Manifestation of the double-exchange interaction in the Mössbauer spectrum of mixed-valence systems
2002
- Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study
2002
- Hole-and electron-vibrational couplings in oligoacene crystals: intramolecular contributions
2002
- The vibrational reorganization energy in pentacene: molecular influences on charge transport
2002
- Characterization of the energy and charge transfer processes in Pi-conjugated semiconducting oligomers and polymers.
2002
- Filho, DAS; Gruhn, NE; Bill, TG; Brédas, JL
2002
- Symmetry anomaly in disubstituted benzenes
2002
- Electron transfer in a trinuclear oxo-centred mixed-valence iron complex, in solid and solution states
2001
- Electron transfer in a trinuclear oxocentred mixedvalence iron complex, in solid and solution statesDedicated to Professor Dieter Sellmann on the occasion of his 60th birthday.
2001
- Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study
2001
- A neutral triple-helical trinuclear oxo-centered mixed-valent iron complex: Mössbauer spectroscopic and magnetic susceptibility studies
2000
- The instability of states with full electron hole) delocalisation in mixed-valence Fe4S4 clusters. The role of symmetry distortions
2000
- Groutheoretical classification of electronic states in mixed-valence complexes
1998
- Groutheoretical identification of active localized orbital space in high Tc cuprate superconductors
1998
- Double exchange in tetrameric tetrahedral clusters with two-electron transfer: magnetic properties
1997
- Double exchange in mixed valence polynuclear clusters
1995
- Groutheoretical classification of resonance states of mixed valence polynuclear clusters
1995
- Hole-type mixed-valence tetrahedral cluster: Exchange-tunnel states and magnetic properties
1993