Veaceslav Coropceanu

KMap

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Veaceslav Coropceanu received his Ph.D. in Theoretical and Mathematical Physics from the State University of Moldova in 1985. In 1994 he was appointed as Associate Professor at the same university. After research stays at the University of Sussex, United Kingdom, on a NATO/Royal Society Fellowship and at the Medical University of Lübeck, Germany, on an Alexander von Humboldt Fellowship, he joined the Brédas research group in 2000. His research interests revolve around theoretical studies of the electronic and optical properties of organic and inorganic systems, including energy- and electron-transfer phenomena, with an emphasis on polaronic effects.

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Grants

Center for Soft PhotoElectroChemical Systems (SPECS)
undefined (CD)
2022
$1.8M
Active
Molecular Design of Highly Efficient Organic Solar Cells Based on Nonfullerene Acceptors
Co-Investigator (COI)
2020
$740.0K
Active

Collaborative Research: Excited-State Dynamics in Organic Charge-Transfer Compounds: An Experimental and Theoretical Study
Principal Investigator (PI)
2020
$140.8K

Publications (220)

Recent

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(CH3NCOCH3)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

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