KMap
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.
Grants
  • Funding agency logo
    Center for Soft PhotoElectroChemical Systems (SPECS)

    undefined (CD)

    2022

    $1.8M
    Active
  • Funding agency logo
    Molecular Design of Highly Efficient Organic Solar Cells Based on Nonfullerene Acceptors

    Co-Investigator (COI)

    2020

    $740.0K
    Active
  • Funding agency logo
    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

  • 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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