相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors:: Investigation of geometric and electronic structure properties
Sharon E. Koh et al.
ADVANCED FUNCTIONAL MATERIALS (2008)
The larger acenes: Versatile organic semiconductors
John E. Anthony
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor:: Short intermolecular π-π interactions yield large electronic couplings and hole transport bandwidths
Joseph E. Norton et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy
Tait Takatani et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Experimental and theoretical study of model ladder fluoranthenopyracylene with two-dimensional π-conjugation upon charging:: Structure and optical properties
Vladimir Lukes et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals
Stefan T. Bromley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq3)
J. J. Kwiatkowski et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Electronic polarization effects on charge carriers in anthracene: A valence bond study
Frederic Castet et al.
PHYSICAL REVIEW B (2008)
5,6,11,12-Tetrachlorotetracene, a tetracene derivative with π-stacking structure:: The synthesis, crystal structure and transistor properties
Xialiou Chi et al.
ORGANIC ELECTRONICS (2008)
Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer
A. J. C. Varandas
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Performance of spin-component-scaled Moller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions
Tait Takatani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Exchange-hole dipole moment and the dispersion interaction revisited
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies
Slawomir M. Cybulski et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Embedding effects on charge-transport parameters in molecular organic materials
Filippo Lipparini et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Electronic structure and charge-transport properties of polythiophene chains containing thienothiophene units: A joint experimental and theoretical study
Begona Milian Medina et al.
CHEMISTRY OF MATERIALS (2007)
Theoretical investigations of the molecular conformation and reorganization energies in the organic diamines as hole-transporting materials
Jiunn-Hung Pan et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2007)
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
An ultra closely π-stacked organic semiconductor for high performance field-effect transistors
Liqiang Li et al.
ADVANCED MATERIALS (2007)
High charge-carrier mobility and low trap density in a rubrene derivative
S. Haas et al.
PHYSICAL REVIEW B (2007)
Fast evaluation of scaled opposite spin second-order Moller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity
Yousung Jung et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Prediction of the absolute charge mobility of molecular semiconductors: the case of rubrene
Alessandro Troisi
ADVANCED MATERIALS (2007)
Ab initio study of the torsional motion in tolane
Dong Xu et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Theoretical study of optical and electronic properties of the bis-dipolar diphenylamino-endcapped oligoarylfluorenes as promising light emitting materials
Yan-Ling Liu et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2007)
Roles of inter- and intramolecular vibrations and band-hopping crossover in the charge transport in naphthalene crystal
L. J. Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ambipolar transport in organic conjugated material
Jerome Cornil et al.
ADVANCED MATERIALS (2007)
Evidence of low intermolecular coupling in rubrene single crystals by Raman scattering
J. RWeinberg-Wolf et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2007)
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons
Miguel A. L. Marques et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions
Takeshi Sato et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Hole-vibronic coupling in oligothiophenes:: impact of backbone torsional. exibility on relaxation energies
Demetrio A. da Silva Filho et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2007)
Excited state and charge photogeneration dynamics in conjugated polymers
Ivan G. Scheblykin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Is spin-component scaled second-order moller-plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules?
Jens Antony et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Quantum coherence and carriers mobility in organic semiconductors
J.-D. Picon et al.
PHYSICAL REVIEW B (2007)
Imaginary vibrational modes in polycyclic aromatic hydrocarbons: A challenging test for the hardness profiles
Miquel Torrent-Sucarrat et al.
CHEMPHYSCHEM (2007)
Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study
Shen-Zhuang Lu et al.
CHEMICAL PHYSICS LETTERS (2007)
Quartic-scaling analytical energy gradient of scaled opposite-spin second-order Moller-Plesset perturbation theory
Rohini C. Lochan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors
Hong Li et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions
Ayan Datta et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Analytic derivatives for perturbatively corrected double hybrid density functionals: Theory, implementation, and applications
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
How to compute isomerization energies of organic molecules with quantum chemical methods
Stefan Grimme et al.
JOURNAL OF ORGANIC CHEMISTRY (2007)
Density functional theory augmented with an empirical dispersion term.: Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Petr Jurecka et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Optical bandgaps of π-conjugated organic materials at the polymer limit:: Experiment and theory
Johannes Gierschner et al.
ADVANCED MATERIALS (2007)
Assessment of density-functional models for organic molecular semiconductors:: The role of Hartree-Fock exchange in charge-transfer processes
J. C. Sancho-Garcia
CHEMICAL PHYSICS (2007)
Non-covalent interactions in biomacromolecules
Jiri Cerny et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Optimized spin-component scaled second-order Moller-Plesset perturbation theory for intermolecular interaction energies
Robert A. Distasio et al.
MOLECULAR PHYSICS (2007)
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
Stefan Grimme et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2007)
Comparing the electron and hole mobilities in the alpha and beta phases of perylene: role of pi-stacking
Ayan Datta et al.
JOURNAL OF MATERIALS CHEMISTRY (2007)
On the optical properties of fluoranthenopyracylene ladder type molecule series
Katarina Matuszna et al.
SYNTHETIC METALS (2007)
Density functionals for noncovalent interaction energies of biological importance
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Spin-component scaling methods for weak and stacking interactions
J. Grant Hill et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Stereoelectronic substituent effects in saturated main group molecules: Severe problems of current Kohn-Sham density functional theory
S. Grimme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Organic semiconducting oligomers for use in thin film transistors
Amanda R. Murphy et al.
CHEMICAL REVIEWS (2007)
Charge transport in organic semiconductors
Veaceslav Coropceanu et al.
CHEMICAL REVIEWS (2007)
Synthesis, structure, and resolution of exceptionally twisted pentacenes
Jun Lu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Functionalized acenes and heteroacenes for organic electronics
John E. Anthony
CHEMICAL REVIEWS (2006)
Theoretical interpretation of Grimme's spin-component-scaled second order Moller-Plesset theory
Agnes Szabados
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Density functional study of triazole and thiadiazole systems as electron transporting materials
Emil Jansson et al.
CHEMICAL PHYSICS (2006)
Theoretical investigations of triphenylamine derivatives as hole transporting materials in OLEDs: Correlation of the Hammett parameter of the substituent to ionization potential, and reorganization energy level
Jiunn-Hung Pan et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach
Andreas Hesselmann et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Toward the rational design of functionalized pentacenes: Reduction of the impact of functionalization on the reorganization energy
Hsing-Yin Chen et al.
CHEMPHYSCHEM (2006)
Concerning the precision of standard density functional programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM, and GAMESS
Brian N. Papas et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors
Edward F. Valeev et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Electron transfer in environmental systems: a frontier for theoretical chemistry
Kevin M. Rosso et al.
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Popular theoretical methods predict benzene and arenes to be nonplanar
Damian Moran et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound
Guochun Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Theoretical study on the structure and the frequency of isomers of the naphthalene dimer
Morihisa Saeki et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Colloquium: Electronic transport in single-crystal organic transistors
M. E. Gershenson et al.
REVIEWS OF MODERN PHYSICS (2006)
Balanced carrier transports of electrons and holes in silole-based compounds - A theoretical study
Shiwei Yin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Theoretical study of electric field-induced intramolecular electron transfer in donor-acceptor pairs via the rigid space and their suitability as molecular electronic devices
SZ Lu
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Probing charge transport in π-stacked fluorene-based systems
Veaceslav Coropceanu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Charge hopping in organic semiconductors: Influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks
Y. Olivier et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
The role of charge-transfer integral in determining and engineering the carrier mobilities of 9,10-di(2-naphthyl)anthracene compounds
S. C. Tse et al.
CHEMICAL PHYSICS LETTERS (2006)
Two-dimensional charge delocalization in X-shaped phenylenevinylene oligomers
S Fratiloiu et al.
CHEMISTRY OF MATERIALS (2006)
Low-temperature structure of rubrene single crystals grown by vapor transport
OD Jurchescu et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2006)
Consistent theoretical description of 1,3-dipolar cycloaddition reactions
S Grimme et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Vibronic coupling in organic semiconductors:: The case of fused polycyclic benzene-thiophene structures
V Coropceanu et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Field effect studies on rubrene and impurities of rubrene
R Zeis et al.
CHEMISTRY OF MATERIALS (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Syntheses of soluble, π-stacking tetracene derivatives
ZH Chen et al.
ORGANIC LETTERS (2006)
Ambipolar organic field-effect transistors based on rubrene single crystals
T Takahashi et al.
APPLIED PHYSICS LETTERS (2006)
Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer
Yousung Jung et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
Jens Antony et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited
S Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
Stefan Grimme
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Excitons in nanoscale systems
Gregory D. Scholes et al.
NATURE MATERIALS (2006)
Intermolecular charge transfer between heterocyclic oligomers. Effects of heteroatom and molecular packing on hopping transport in organic semiconductors
GR Hutchison et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
The electron transfer rate of large TPA based compounds: a joint theoretical and electrochemical approach
A Degli Esposti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Electronic properties of oligoacenes from first principles
K Hummer et al.
PHYSICAL REVIEW B (2005)
A density-functional model of the dispersion interaction
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Charge transport in self-organized π-stacks of p-phenylene vinylene oligomers
P Prins et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
A density-functional study on π-aromatic interaction:: Benzene dimer and naphthalene dimer -: art. no. 104307
T Sato et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions
RC Lochan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Spiroconjugation-enhanced intermolecular charge transport
CC Wu et al.
APPLIED PHYSICS LETTERS (2005)
A post-Hartree-Fock model of intermolecular interactions
ER Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
van der Waals forces in density functional theory:: Perturbational long-range electron-interaction corrections -: art. no. 012510
JG Angyán et al.
PHYSICAL REVIEW A (2005)
Bis-aryl substituted dioxaborines as electron-transport materials:: a comparative density functional theory investigation with oxadiazoles and siloles
C Risko et al.
CHEMICAL PHYSICS (2005)
High charge-carrier mobility in π-deficient discotic mesogens:: Design and structure-property relationship
M Lehmann et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
van der Waals interaction of simple, parallel polymers -: art. no. 164902
J Kleis et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Transport properties in the rubrene crystal:: Electronic coupling and vibrational reorganization energy
DA da Silva et al.
ADVANCED MATERIALS (2005)
Exchange-hole dipole moment and the ospersion interaction
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods
S Grimme
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Exciton migration in rigid-rod conjugated polymers:: An improved Forster model
E Hennebicq et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
About supramolecular assemblies of π-conjugated systems
FJM Hoeben et al.
CHEMICAL REVIEWS (2005)
Intermolecular potential energy surfaces of weakly bound tn dimers computed from ab initio density functional theory: The right answer for the right reason
VF Lotrich et al.
CHEMICAL PHYSICS LETTERS (2005)
Electronic structures and properties of twisted polyacenes
JE Norton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Van der Waals interactions studied by density functional theory
T Sato et al.
MOLECULAR PHYSICS (2005)
Hopping transport in conductive heterocyclic oligomers: Reorganization energies and substituent effects
GR Hutchison et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Self-assembly and electronics of dipolar linear acenes
Q Miao et al.
ADVANCED MATERIALS (2005)
van der Waals interactions of polycyclic aromatic hydrocarbon dimers -: art. no. 054102
SD Chakarova et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Effect of perfluorination on the charge-transport properties of organic semiconductors: density functional theory study of perfluorinated pentacene and sexithiophene
HY Chen et al.
CHEMICAL PHYSICS LETTERS (2005)
How well can new-generation density functional methods describe stacking interactions in biological systems?
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems
TR Walsh
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Characterization of the molecular parameters determining charge transport in anthradithiophene
O Kwon et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A multimode analysis of the gas-phase photoelectron spectra in oligoacenes
M Malagoli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Charge transport properties in discotic liquid crystals:: A quantum-chemical insight into structure-property relationships
V Lemaur et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Elastomeric transistor stamps: Reversible probing of charge transport in organic crystals
VC Sundar et al.
SCIENCE (2004)
Dispersion corrections to density functionals for water aromatic interactions
U Zimmerli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
High-level ab initio computations of structures and interaction energies of naphthalene dimers:: Origin of attraction and its directionality
S Tsuzuki et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A pentacene with a 144° twist
J Lu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Intrinsic charge transport on the surface of organic semiconductors
V Podzorov et al.
PHYSICAL REVIEW LETTERS (2004)
Correlation between crystal structure and mobility in organic field-effect transistors based on single crystals of tetrathiafulvalene derivatives
M Mas-Torrent et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Spin-component scaled second-order Moller-Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies
M Gerenkamp et al.
CHEMICAL PHYSICS LETTERS (2004)
Attaching organic semiconductors to gate oxides: In situ assembly of monolayer field effect transistors
GS Tulevski et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method
YS Jung et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations
WQ Deng et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers:: A molecular picture
JL Brédas et al.
CHEMICAL REVIEWS (2004)
Tetrathiafulvalenes, oligoacenenes, and their buckminsterfullerene derivatives: The brick and mortar of organic electronics
M Bendikov et al.
CHEMICAL REVIEWS (2004)
Efficient single-layer twistacene-doped polymer white light-emitting diodes
QF Xu et al.
APPLIED PHYSICS LETTERS (2004)
Intermolecular transfer integrals for organic molecular materials: can basis set convergence be achieved?
JS Huang et al.
CHEMICAL PHYSICS LETTERS (2004)
Review of electronic and optical properties of semiconducting π-conjugated polymers:: applications in optoelectronics
A Moliton et al.
POLYMER INTERNATIONAL (2004)
Effect of an external electric field on the charge transport parameters in organic molecular semiconductors
JC Sancho-García et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
F Neese
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Efficient synthesis of a novel, twisted and stable, electroluminescent Twistacene
HM Duong et al.
ORGANIC LETTERS (2003)
Improved third-order Moller-Plesset perturbation theory
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The role of vibronic interactions on intramolecular and intermolecular electron transfer in π-conjugated oligomers
V Coropceanu et al.
THEORETICAL CHEMISTRY ACCOUNTS (2003)
Benchmark theoretical study of the ionization threshold of benzene and oligoacenes
MS Deleuze et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Charge transfer on the nanoscale: Current status
DM Adams et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Reorganization energies in the transports of holes and electrons in organic amines in organic electroluminescence studied by density functional theory
BC Lin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2003)
Charge hopping in molecular wires as a sequence of electron-transfer reactions
YA Berlin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Electron energetics at surfaces and interfaces: Concepts and experiments
D Cahen et al.
ADVANCED MATERIALS (2003)
Sensitive detection of cold cesium molecules formed on Feshbach resonances
C Chin et al.
PHYSICAL REVIEW LETTERS (2003)
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules
S Tretiak et al.
CHEMICAL REVIEWS (2002)
Electron-transfer reorganization energies of isolated organic molecules
X Amashukeli et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The vibrational reorganization energy in pentacene:: Molecular influences on charge transport
NE Gruhn et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Organic semiconductors:: A theoretical characterization of the basic parameters governing charge transport
JL Brédas et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Empirical correction to density functional theory for van der Waals interactions
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Towards extending the applicability of density functional theory to weakly bound systems
X Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Vibronic interactions and superconductivity in acene anions and cations
T Kato et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Electron hole transport in DNA
J Olofsson et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Assessment of a new local exchange functional OPTX
WM Hoe et al.
CHEMICAL PHYSICS LETTERS (2001)
Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules
M Malagoli et al.
CHEMICAL PHYSICS LETTERS (2000)
分享论文
