Photo of Veaceslav Coropceanu(coropceanu)

Veaceslav Coropceanu

Research Professor, Chemistry and Biochemistry,
Member of the Graduate Faculty,

Chemistry & Biochemistry - Sci
UAVitae logogoogle scholar logo
Grant: $1.9M
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.
Veaceslav Coropceanu experts in condensed matter physics, inorganic chemistry, organic electronics, organic photovoltaics, materials science, chemistry, organic chemistry, computational chemistry, photovoltaics, polymer chemistry, physics, molecular simulation, bioinformatics, computational biology, photochemistry, physical chemistry, spectroscopy, condensed matter theory, organic semiconductors, supramolecular chemistry, molecular dynamics, electrochemistry, graphene, 2d materials, photonics, biomedical optics, biophotonics, plasmonics, nmr spectroscopy, machine learning, theoretical nuclear physics, molecular spectroscopy, ciência da informaço, biomaterials, tissue engineering, quantum chemistry, molecular crystals, molecular beam epitaxy, molecular dynamics simulation, nonlinear optics, bioinorganic chemistry, nanophotonics, perovskite solar cells, nanotechnology, atomic physics, quantum optics, organic solar cells
Recent Grants
Logo of Center for Soft PhotoElectroChemical Systems (SPECS) funding agency
2022 $1.8MActive
Center for Soft PhotoElectroChemical Systems (SPECS)
Logo of Collaborative Research: Excited-State Dynamics in Organic Charge-Transfer Compounds: An Experimental and Theoretical Study funding agency
2020 $140.8K
Collaborative Research: Excited-State Dynamics in Organic Charge-Transfer Compounds: An Experimental and Theoretical Study
Publications (221)
2023Relationship between Energetic Disorder and Reduced Recombination of Free Carriers in Organic Solar Cells 
2022Resolving atomic-scale interactions in non-fullerene acceptor organic solar cells by high-field NMR crystallography 
2022Resolving atomic‐scale interactions in nonfullerene acceptor organic solar cells with solid‐state NMR spectroscopy, crystallographic modelling, and molecular dynamics simulations 
2022Access to sensitive near infrared circularly polarized light detection via non-fullerene acceptor blends 
2022Towards Efficient and Stable Donor‐Acceptor Luminescent Radicals 
2022Asymmetric electron acceptor enables highly luminescent organic solar cells with certified efficiency over 18% 
2022Limiting factors for charge generation in low-offset fullerene-based organic solar cells 
2022Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar cells 
2022Enhancement of thermally activated delayed fluorescence (TADF) in multi-resonant emitters via control of chalcogen atom embedding 
2022Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations 
2022Energy transfer processes in hyperfluorescent organic light-emitting diodes 
2022Lower limits for non-radiative recombination loss in organic donor/acceptor complexes 
2022Purely Organic Emitters for Multiresonant Thermally Activated Delay Fluorescence: Design of Highly Efficient Sulfur and Selenium Derivatives 
2022Resolving Atomic-Scale Interactions in Nonfullerene Acceptor Organic Solar Cells with Solid-State NMR Spectroscopy, Crystallographic Modelling, and Molecular Dynamics Simulations 
2022Ring-to-Chain Structural Relaxation of Elemental Sulfur upon Photoexcitation 
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 
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 
2020Bulk Heterojunction Solar Cells: Insight into Ternary Blends from a Characterization of the Intermolecular Packing and Electronic Properties in the Corresponding Binary Blends 
2020Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters 
2020Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions 
2020Electronic structure of multicomponent organic molecular materials: evaluation of range-separated hybrid functionals 
2020Suppression of Concentration Quenching in Ortho-Substituted Thermally Activated Delayed Fluorescence Emitters 
2020On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder 
2020Suppression of concentration quenching in ortho‐substituted thermally activated delayed fluorescence emitters 
2020Thermally Activated Delayed Fluorescence Sensitization for Highly Efficient Blue Fluorescent Emitters 
2020Organic neutral radical emitters: Impact of chemical substitution and electronic-state hybridization on the luminescence properties 
2020Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals 
2020Organic 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 … 
2020Hyperfluorescence-Based Emission in Purely Organic Materials: Suppression of Energy-Loss Mechanisms via Alignment of Triplet Excited States 
2020Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells 
2019Organic charge-transfer compounds: complex interactions at the nanoscale 
2019Quaternary charge-transfer solid solutions: electronic tunability through stoichiometry 
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 
2019Charge-transfer electronic states in organic solar cells 
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 
2019High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle 
2019Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders 
2019Electron-phonon coupling in binary organic semiconducting crystals (Conference Presentation) 
20181.1 Theoretical Aspects 
2018On the molecular origin of charge separation at the donor–acceptor interface 
2018Discovery of non-linear optical materials by function-based screening of multi-component solids 
2018Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description 
2018Langmuir–Blodgett thin films of diketopyrrolopyrrole-based amphiphiles 
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 
2018Electro-active pi-Conjugated Oligomers and Polymers A Molecular Picture of Charge-Transfer Processes 
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 
2018Organic Thin Films with Charge Carrier Mobility Exceeding that of Single Crystals 
2018Data underpinning-" On the Molecular Origin of Charge Separation at the Donor-Acceptor Interface" 
2018Every atom counts: Elucidating the fundamental impact of structural change in conjugated polymers for organic photovoltaics 
2018Assessing the nature of the charge-transfer electronic states in organic solar cells 
2017Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility 
2017Up-conversion intersystem crossing rates in organic emitters for thermally activated delayed fluorescence: impact of the nature of singlet vs triplet excited states 
2017Electron-phonon coupling in anthracene-pyromellitic dianhydride 
2017Impact of active layer morphology on bimolecular recombination dynamics in organic solar cells 
2017MS115. P24 
2017Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems 
2017Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency 
2017Electronic Properties of 1, 5-Diaminonaphthalene: Tetrahalo-1, 4-benzoquinone Donor–Acceptor Cocrystals 
2017Charge-transfer states in organic solar cells: Understanding the impact of polarization, delocalization, and disorder 
2017Reply to Comment on Polymorphism in the 1: 1 Charge-Transfer Complex DBTTF-TCNQ and Its Effects on Optical and Electronic Properties 
2017Effect of solid-state polarization on charge-transfer excitations and transport levels at organic interfaces from a screened range-separated hybrid functional 
2017Organic thin films with charge-carrier mobility exceeding that of single crystals 
2016Role of band states and trap states in the charge transport properties of organic semiconductors (Conference Presentation) 
2016Polymorphism in the 1: 1 charge‐transfer complex DBTTF–TCNQ and its effects on optical and electronic properties 
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 
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 
2016Why every atom counts: Fundamental impact of a minimal structural change in conjugated polymers for organic photovoltaics 
2016Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model 
2016Charge Transport in Crystalline Organic Semiconductors 
2016To bend or not to bend–are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? 
2016Packing and Disorder in Substituted Fullerenes 
2016Benchmarking density functional theory approaches for the description of symmetry breaking in long polymethine dyes 
2016Charge-recombination processes in organic solar cells: the impact of charge-transfer states (Conference Presentation) 
2016Characterizing the polymer: Fullerene intermolecular interactions 
2015CCDC 1019650: Experimental Crystal Structure Determination:(dibenzo [c, pqr] tetraphene-7, 14-diyldiethyne-2, 1-diyl) bis (trimethylsilane) 
2015Temperature-mediated polymorphism in molecular crystals: the impact on crystal packing and charge transport 
2015Mode-selective vibrational control of charge transport in -conjugated molecular materials 
2015Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes 
2015Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study 
2015Mode-selective vibrational modulation of charge transport in organic electronic devices 
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 
2014Charge transport properties of Perylene–TCNQ crystals: The Effect of stoichiometry 
2014Low trap density of states in solution-deposited organic semiconductors by Vibration Assisted Crystallization 
2014Correlating non-geminate recombination with film structure: a comparison of polythiophene: fullerene bilayer and blend films 
2014Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C60 Interfaces: A Density Functional Theory Study 
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 
2014Vibronic coupling in the ground state of oligoacene cations: the performance of range-separated hybrid density functionals 
2014Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation 
2014Electronic properties of mixed-stack organic charge-transfer crystals 
2014Defect‐Driven Interfacial Electronic Structures at an Organic/Metal‐Oxide Semiconductor Heterojunction 
2014Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review 
2014Freezing-in orientational disorder induces crossover from thermally-activated to temperature-independent transport in organic semiconductors 
2014Temperature activated transport tuned by libration in the charge-transfer salt trans-stilbene - 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (STB-F4TCNQ) 
2014Temperature-mediated polymorphism: impact on packing motifs and charge transport 
2013Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective 
2013Back Cover: Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations (Chem. Eur. J … 
2013Triisopropylsilylethynyl‐Functionalized Graphene‐Like Fragment Semiconductors: Synthesis, Crystal Packing, and Density Functional Theory Calculations 
2013Organic Thin‐Film Transistors: Vibration‐Assisted Crystallization Improves Organic/Dielectric Interface in Organic Thin‐Film Transistors (Adv. Mater. 48/2013) 
2013Electronic and Charge-Transport Properties of the Au3(CH3NCOCH3)3 Crystal: A Density Functional Theory Study 
2013Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations 
2013Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study 
2013Correction to “Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion” 
2013Dipolar ferrocene and ruthenocene second-order nonlinear optical chromophores: a time-dependent density functional theory investigation of their absorption spectra 
2013Electronic-structure theory of organic semiconductors: charge-transport parameters and metal/organic interfaces 
2013Experimental reorganization energies of pentacene and perfluoropentacene: effects of perfluorination 
2013Role of band states and trap states in the electrical properties of organic semiconductors: Hopping versus mobility edge model 
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 
2012Thermal narrowing of the electronic bandwidths in organic molecular semiconductors: impact of the crystal thermal expansion 
2012Key electronic processes in organic solar cells: a theoretical perspective 
2012Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation 
2012Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals 
2012Closely stacked oligo (phenylene ethynylene) s: Effect of π-stacking on the electronic properties of conjugated chromophores 
2012π‐Stacked Oligo (phenylene vinylene) s Based on Pseudo‐Geminal Substituted [2.2] Paracyclophanes: Impact of Interchain Geometry and Interactions on the Electronic Properties 
2012The impact of molecular orientation on the photovoltaic properties of a phthalocyanine/fullerene heterojunction 
2012Factors governing intercalation of fullerenes and other small molecules between the side chains of semiconducting polymers used in solar cells 
2012Ultralow doping in organic semiconductors: evidence of trap filling 
2012Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors 
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 … 
2011The interaction of charge carriers with lattice phonons in oligoacene crystals 
2011Theoretical investigation of triscarbazole derivatives as host materials for blue electrophosphorescence: effects of topology 
2011A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic … 
2011Design of efficient ambipolar host materials for organic blue electrophosphorescence: theoretical characterization of hosts based on carbazole derivatives 
2011Polymers with carbazole-oxadiazole side chains as ambipolar hosts for phosphorescent light-emitting diodes 
2011Charge Transport in Functionalized Fluorinated Pentacenes 
2011Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors 
2011Hexaazatriphenylene (HAT) versus tri‐HAT: The bigger the better? 
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 … 
2010Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals 
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 … 
2010Phosphine oxide derivatives as hosts for blue phosphors: A joint theoretical and experimental study of their electronic structure 
2010Influence of structural dynamics on polarization energies in anthracene single crystals 
2010Electronic Properties of the 2,6-Diiododithieno[3,2-b:2′,3′-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study 
2010Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene 
2009Electronic structure and charge-transport parameters of functionalized tetracene crystals: impact of partial fluorination and alkyl or alkoxy derivatization 
2009Impact of perfluorination on the charge-transport parameters of oligoacene crystals 
2009Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry 
2009Electronic structure of self-assembled (fluoro) methylthiol monolayers on the Au (1 1 1) surface: Impact of fluorination and coverage density 
2009Intramolecular electron transfer in two-and three-center mixed-valence triarylamines 
2009Molecular understanding of organic solar cells: the challenges 
2009Photophysical properties of an alkyne-bridged bis (zinc porphyrin)− perylene bis (dicarboximide) derivative 
2009Intramolecular electron-transfer rates in mixed-valence triarylamines: measurement by variable-temperature ESR spectroscopy and comparison with optical data 
2009Dipolar second-order nonlinear optical chromophores containing ferrocene, octamethylferrocene, and ruthenocene donors and strong π-acceptors: crystal structures and comparison … 
2009Electronic structure of the pentacene–gold interface: A density-functional theory study 
2009Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: naphthalene as a case study 
2008Electron-phonon coupling in naphthalene crystal 
2008Charge-transport properties of the 1, 4-diiodobenzene crystal: A quantum-mechanical study 
2008Electronic and vibronic interactions at weakly bound organic interfaces: The case of pentacene on graphite 
2008Trends in electron-vibration and electronic interactions in bis (dimethylamino) mixed-valence systems: a joint experimental and theoretical investigation 
2008Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation 
2008Quantum-chemical approach to electronic coupling: Application to charge separation and charge recombination pathways in a model molecular donor− acceptor system for organic … 
2007Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies 
2007Charge transport parameters of the pentathienoacene crystal 
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 
2007Charge transport in organic semiconductors 
2007DAS Filho, Y. Olivier, R. Silbey, and J.-L. Brédas 
2007da Silva Filho, Yoann Olivier, Robert Silbey, Jean-Luc Brédas 
2007Bis [bis‐(4‐alkoxyphenyl) amino] Derivatives of Dithienylethene, Bithiophene, Dithienothiophene and Dithienopyrrole: Palladium‐Catalysed Synthesis and Highly Delocalised … 
2007Intersystem crossing processes in nonplanar aromatic heterocyclic molecules 
2007Charge transport in organic semiconductors (vol 107, pg 926, 2007) 
2007On the Transport, Optical, and Self-Assembly Properties of pi-Conjugated Materials: A Combined Theoretical/Experimental Insight 
2007Theoretical aspects of charge transport in organic semiconductors: a molecular perspective 
2007Charge-Transport Parameters in Molecular Organic Semiconductors. 
2006Bis (triarylamine) mono-and dications with arylene-vinylene bridges: Structures, electron transfer, and nonlinear optical properties 
2006Probing delocalization in metal-acetylide systems: Pt-bridged metal-organic mixed-valence species 
2006Structures and optical properties of bis (triarylamine) mono-and dications with arylene-vinylene bridges 
2006Vibronic coupling in organic semiconductors: the case of fused polycyclic benzene–thiophene structures 
2006Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors 
2006Fused oligothiophenes as charge transport material 
2006Charge-transport properties of conjugated oligomers and polymers: Evolution of electronic coupling 
2006Excited-state properties and emission spectra of nonplanar heterocyclic helicenes 
2006The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach 
2006Probing charge transport in π-stacked fluorene-based systems 
2006A new class of mixed-valence systems with orbitally degenerate organic redox centers. Examples based on hexa-rhenium molecular prisms 
2006Vibronic coupling in the ground and excited states of oligoacene cations 
2006Isolation and crystal structures of two singlet bis (triarylamine) dications with nonquinoidal geometries 
2006Vibronic coupling in the ground and excited states of the oligoacene cations: A systematic density functional study 
2006A polarized response 
2005A mixed-valence bis (diarylamino) stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues 
2005Vibronic interactions in benzene-thiophene organic semiconductors 
2005Borderline class II/III ligand-centered mixed valency in a porphyrinic molecular rectangle 
2005Homo‐/Heterotrinuclear Mixed‐Valent Oxo‐Centered Iron/Nickel Clusters—Mössbauer Studies on Internal Electron‐Exchange Processes 
2005Intervalence Transitions in the Mixed-Valence Monocations of Bis (triarylamines) Linked with Vinylene and Phenylene− Vinylene Bridges 
2005Electronic coupling in tetraanisylarylenediamine mixed-valence systems: the interplay between bridge energy and geometric factors 
2004Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure− property relationships 
2004Vibronic coupling in the ground and excited states of the naphthalene cation 
2004Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: a molecular picture 
2004Characterization of the molecular parameters determining charge transport in anthradithiophene 
2004A multimode analysis of the gas-phase photoelectron spectra in oligoacenes 
2004Electronic couplings in organic mixed-valence compounds: the contribution of photoelectron spectroscopy 
2004Delocalization in Platinum− Alkynyl Systems: A Metal-Bridged Organic Mixed-Valence Compound 
2003An anionic organic mixed-valence system with a remarkably well-resolved vibrational structure in its intervalence band 
2003Two-photon absorption and mixed-valence properties of dioxaborine derivatives 
2003The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers 
2003Charge-transfer transitions in triarylamine mixed-valence systems: the effect of temperature 
2002Hole-and electron-vibrational couplings in oligoacene crystals: intramolecular contributions 
2002The vibrational reorganization energy in pentacene: molecular influences on charge transport 
2002Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study 
2002Filho, DAS; Gruhn, NE; Bill, TG; Brédas, JL 
2002Symmetry anomaly in disubstituted benzenes 
2002Manifestation of the double-exchange interaction in the Mössbauer spectrum of mixed-valence systems 
2002Characterization of the energy and charge transfer processes in Pi-conjugated semiconducting oligomers and polymers. 
2001Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study 
2001Electron transfer in a trinuclear oxo-centred mixed-valence iron complex, in solid and solution states 
2001Electron transfer in a trinuclear oxocentred mixedvalence iron complex, in solid and solution statesDedicated to Professor Dieter Sellmann on the occasion of his 60th birthday. 
2000A neutral triple-helical trinuclear oxo-centered mixed-valent iron complex: Mössbauer spectroscopic and magnetic susceptibility studies 
2000The instability of states with full electron (hole) delocalisation in mixed-valence Fe4S4 clusters. The role of symmetry distortions 
1998Group theoretical identification of active localized orbital space in high Tc cuprate superconductors 
1998Group theoretical classification of electronic states in mixed-valence complexes 
1997Double exchange in tetrameric tetrahedral clusters with two-electron transfer: magnetic properties 
1995Double exchange in mixed valence polynuclear clusters 
1995Group theoretical classification of resonance states of mixed valence polynuclear clusters 
1993Hole-type mixed-valence tetrahedral cluster: Exchange-tunnel states and magnetic properties