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。Surface hopping methods for nonadiabatic dynamics in extended systems
Linjun Wang et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)
A Large Anisotropic Enhancement of the Charge Carrier Mobility of Flexible Organic Transistors with Strain: A Hall Effect and Raman Study
Hyun Ho Choi et al.
ADVANCED SCIENCE (2020)
Molecular Semiconductors for Logic Operations: Dead-End or Bright Future?
Guillaume Schweicher et al.
ADVANCED MATERIALS (2020)
Impact of electron-phonon coupling on the quantum yield of photovoltaic devices
Tahereh Nematiaram et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors
Weiwei Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It
Tahereh Nematiaram et al.
ADVANCED FUNCTIONAL MATERIALS (2020)
Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping
Soumya Ghosh et al.
FARADAY DISCUSSIONS (2020)
Dynamical localization corrections to band transport
S. Fratini et al.
PHYSICAL REVIEW RESEARCH (2020)
Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory
Tahereh Nematiaram et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation
Florian A. Y. N. Schroeder et al.
NATURE COMMUNICATIONS (2019)
Second highest occupied molecular orbital effects on the valence band structure of organic semiconductors
Yuki Kuroda et al.
JAPANESE JOURNAL OF APPLIED PHYSICS (2019)
Theoretical study of charge carrier transport in organic molecular crystals using the Nakajima-Zwanzig-Mori generalized master equation
Yaming Yan et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Ehrenfest and classical path dynamics with decoherence and detailed balance
Parmeet Nijjar et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Non-Markovian stochastic Schrodinger equation in k-space toward the calculation of carrier dynamics in organic semiconductors
Man Lian et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Electronic Structure, Electron-Phonon Coupling, and Charge Transport in Crystalline Rubrene Under Mechanical Strain
Michael T. Ruggiero et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
The actual electronic band structure of a rubrene single crystal
Jun Nitta et al.
SCIENTIFIC REPORTS (2019)
Chasing the Killer Phonon Mode for the Rational Design of Low-Disorder, High-Mobility Molecular Semiconductors
Guillaume Schweicher et al.
ADVANCED MATERIALS (2019)
Non-equilibrium relaxation of hot states in organic semiconductors: Impact of mode-selective excitation on charge transfer
Antonios M. Alvertis et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Quantum localization and delocalization of charge carriers in organic semiconducting crystals
Samuele Giannini et al.
NATURE COMMUNICATIONS (2019)
Two-channel model for optical conductivity of high-mobility organic crystals
A. De Candia et al.
EPL (2019)
Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors
Thomas F. Harrelson et al.
MATERIALS HORIZONS (2019)
Influence of static disorder and polaronic band formation on the interfacial electron transfer in organic photovoltaic devices
Kevin-Davis Richler et al.
PHYSICAL REVIEW B (2019)
Explaining different experimental hole mobilities: influence of polymorphism on dynamic disorder in pentacene
Alessandro Landi et al.
JOURNAL OF MATERIALS CHEMISTRY C (2019)
Singlet fission molecules among known compounds: finding a few needles in a haystack
Daniele Padula et al.
ENERGY & ENVIRONMENTAL SCIENCE (2019)
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm
Antoine Carof et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Impact of Phonon Dispersion on Nonlocal Electron-Phonon Couplings in Organic Semiconductors: The Naphthalene Crystal as a Case Study
Zeyi Tu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping
Xin Bai et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles
Xiaoyu Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Nonadiabatic Dynamics via the Symmetrical Quasi-Classical Method in the Presence of Anharmonicity
Alexei A. Kananenka et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation
Samuele Giannini et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Crossing Classified and Corrected Fewest Switches Surface Hopping
Jing Qiu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Unusual electromechanical response in rubrene single crystals
Micaela Matta et al.
MATERIALS HORIZONS (2018)
Rapid Evaluation of Dynamic Electronic Disorder in Molecular Semiconductors
Alessandro Landi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Energy barriers at grain boundaries dominate charge carrier transport in an electron-conductive organic semiconductor
I. Vladimirov et al.
SCIENTIFIC REPORTS (2018)
Second-Order Cumulant Approach for the Evaluation of Anisotropic Hole Mobility in Organic Semiconductors
Alessandro Landi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal
Nien-En Lee et al.
PHYSICAL REVIEW B (2018)
Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory
Hiroyuki Ishii et al.
PHYSICAL REVIEW B (2018)
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
Antoine Carof et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Perturbation expansions of stochastic wavefunctions for open quantum systems
Yaling Ke et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
Matthew B. Goldey et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Density Functional Physicality in Electronic Coupling Estimation: Benchmarks and Error Analysis
Hyungjun Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing
Daijiro Nozaki et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Single-Crystal Pentacene Valence-Band Dispersion and Its Temperature Dependence
Yasuo Nakayama et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
A map of high-mobility molecular semiconductors
S. Fratini et al.
NATURE MATERIALS (2017)
Polaronic quantum diffusion in dynamic localization regime
Yao Yao
NEW JOURNAL OF PHYSICS (2017)
Crossover from band-like to thermally activated charge transport in organic transistors due to strain-induced traps
Yaochuan Mei et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Electron-phonon interactions from first principles
Feliciano Giustino
REVIEWS OF MODERN PHYSICS (2017)
A unified understanding of charge transport in organic semiconductors: the importance of attenuated delocalization for the carriers
Chuan Liu et al.
MATERIALS HORIZONS (2017)
Negative Isotope Effect on Field-Effect Hole Transport in Fully Substituted 13C-Rubrene
Xinglong Ren et al.
ADVANCED ELECTRONIC MATERIALS (2017)
Charge Transport in Molecular Materials: An Assessment of Computational Methods
Harald Oberhofer et al.
CHEMICAL REVIEWS (2017)
Ab initio study of electron-phonon coupling in rubrene
P. Ordejon et al.
PHYSICAL REVIEW B (2017)
The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials
Simone Fratini et al.
ADVANCED FUNCTIONAL MATERIALS (2016)
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Joseph E. Subotnik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Organic Optoelectronic Materials: Mechanisms and Applications
Oksana Ostroverkhova
CHEMICAL REVIEWS (2016)
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
S. Ponce et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system
Jacob Spencer et al.
FARADAY DISCUSSIONS (2016)
Drift of charge carriers in crystalline organic semiconductors
Jingjuan Dong et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials
J. Spencer et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Evaluation of Electronic Coupling in Solids from Ab Initio Periodic Boundary Condition Calculations: The Case of Pentacene Crystal and Bilayer Graphene
Alessandro Biancardi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Recent Progress in Surface Hopping: 2011-2015
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Virtual Screening for High Carrier Mobility in Organic Semiconductors
Christoph Schober et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
Jonas Nyman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Suppressing molecular vibrations in organic semiconductors by inducing strain
Takayoshi Kubo et al.
NATURE COMMUNICATIONS (2016)
Reducing dynamic disorder in small-molecule organic semiconductors by suppressing large-amplitude thermal motions
Steffen Illig et al.
NATURE COMMUNICATIONS (2016)
Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach
Dazhi Xu et al.
FRONTIERS OF PHYSICS (2016)
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system
Jacob Spencer et al.
FARADAY DISCUSSIONS (2016)
The Cambridge Structural Database
Colin R. Groom et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Charge carrier coherence and Hall effect in organic semiconductors
H. T. Yi et al.
SCIENTIFIC REPORTS (2016)
Ab initio electronic relaxation times and transport in noble metals
Jamal I. Mustafa et al.
PHYSICAL REVIEW B (2016)
Ab initio electron mobility and polar phonon scattering in GaAs
Jin-Jian Zhou et al.
PHYSICAL REVIEW B (2016)
Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces
Linjun Wang et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66 (2015)
Mixed quantum-classical equilibrium in global flux surface hopping
Andrew E. Sifain et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Decoherence and energy relaxation in the quantum-classical dynamics for charge transport in organic semiconducting crystals: An instantaneous decoherence correction approach
Wei Si et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors
Alexander Heck et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Density Functional Theory Studies of Hole Mobility in Picene and Pentacene Crystals
Thao P. Nguyen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
A first-principles study of the vibrational properties of crystalline tetracene under pressure
Mayami Abdulla et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2015)
Crossover from Super- to Subdiffusive Motion and Memory Effects in Crystalline Organic Semiconductors
G. De Filippis et al.
PHYSICAL REVIEW LETTERS (2015)
Mobility of Holstein Polaron at Finite Temperature: An Unbiased Approach
A. S. Mishchenko et al.
PHYSICAL REVIEW LETTERS (2015)
How intermolecular geometrical disorder affects the molecular doping of donor-acceptor copolymers
Daniele Di Nuzzo et al.
NATURE COMMUNICATIONS (2015)
From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation
Zhigang Shuai et al.
CHEMICAL SOCIETY REVIEWS (2014)
What Currently Limits Charge Carrier Mobility in Crystals of Molecular Semiconductors?
Guillaume Schweicher et al.
ISRAEL JOURNAL OF CHEMISTRY (2014)
How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory
Andrew S. Petit et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics
Alexey V. Akimov et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
Linjun Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules
Fruzsina Gajdos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Charge Transport Properties of Durene Crystals from First-Principles
Carlo Motta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Can Surface Hopping sans Decoherence Recover Marcus Theory? Understanding the Role of Friction in a Surface Hopping View of Electron Transfer
Martin J. Falk et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors
Yuqian Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
A Simple Solution to the Trivial Crossing Problem in Surface Hopping
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Phenomenological model for charge dynamics and optical response of disordered systems: Application to organic semiconductors
S. Fratini et al.
PHYSICAL REVIEW B (2014)
Perdeuteration: improved visualization of solvent structure in neutron macromolecular crystallography
S. J. Fisher et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2014)
Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems
Stephan Ehrlich et al.
ACCOUNTS OF CHEMICAL RESEARCH (2013)
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
Alexey V. Akimov et al.
CHEMICAL REVIEWS (2013)
Charge transport in organic semiconductors: Assessment of the mean field theory in the hopping regime
Linjun Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Hopping and band mobilities of pentacene, rubrene, and 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) from first principle calculations
Hajime Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Polaron dynamics in a two-dimensional Holstein-Peierls system
E. Mozafari et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations
Yuan Li et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Experimental Reorganization Energies of Pentacene and Perfluoropentacene: Effects of Perfluorination
Satoshi Kera et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
High-Mobility Transistors Based on Single Crystals of Isotopically Substituted Rubrene-d28
Wei Xie et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors
Christopher Sutton et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
A hybrid approach to simulation of electron transfer in complex molecular systems
Tomas Kubar et al.
JOURNAL OF THE ROYAL SOCIETY INTERFACE (2013)
Measurement of molecular motion in organic semiconductors by thermal diffuse electron scattering
Alexander S. Eggeman et al.
NATURE MATERIALS (2013)
Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA
Tomas Kubar et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Crystal packing and charge transport in single crystals of chrysene derivatives: Impact of halogenation
Nan GuangJun et al.
SCIENCE CHINA-CHEMISTRY (2013)
Full Picture of Valence Band Structure of Rubrene Single Crystals Probed by Angle-Resolved and Excitation-Energy-Dependent Photoelectron Spectroscopy
Yasuo Nakayama et al.
APPLIED PHYSICS EXPRESS (2012)
On solving the master equation in spatially periodic systems
Panagiotis D. Kolokathis et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation
Yuanping Yi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective: Nonadiabatic dynamics theory
John C. Tully
JOURNAL OF CHEMICAL PHYSICS (2012)
Accounting for intra-molecular vibrational modes in open quantum system description of molecular systems
Jan Roden et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion
Yuan Li et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Influence of lattice dynamics on charge transport in the dianthra[2,3-b:2′,3′-f]-thieno[3,2-b]thiophene organic crystals from a theoretical study
Guangjun Nan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
Francisco Jose Avila Ferrer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C-60 at ambient temperatures
Harald Oberhofer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Roles of intramolecular and intermolecular electron-phonon coupling on the formation and transport of large polarons in organic semiconductors
Hiroyuki Tamura et al.
PHYSICAL REVIEW B (2012)
Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level
Zhigang Shuai et al.
ADVANCED MATERIALS (2011)
Two-dimensional deformation potential model of mobility in small molecule organic semiconductors
J. E. Northrup
APPLIED PHYSICS LETTERS (2011)
Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model
Linjun Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Dynamic disorder in molecular semiconductors: Charge transport in two dimensions
Alessandro Troisi
JOURNAL OF CHEMICAL PHYSICS (2011)
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
Victor Ruehle et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
On the Munn-Silbey Approach to Polaron Transport with Off-Diagonal Coupling and Temperature-Dependent Canonical Transformations
Dongmeng Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Dianthra[2,3-b:2′3′-f]thieno[3,2-b]thiophene (DATT): Synthesis, Characterization, and FET Characteristics of New π-Extended Heteroarene with Eight Fused Aromatic Rings
Kazuki Niimi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Transient localization in crystalline organic semiconductors
S. Ciuchi et al.
PHYSICAL REVIEW B (2011)
First-principles calculations of anisotropic charge-carrier mobilities in organic semiconductor crystals
V. Stehr et al.
PHYSICAL REVIEW B (2011)
Van der Waals density functionals applied to solids
Jiri Klimes et al.
PHYSICAL REVIEW B (2011)
Hall-Effect Measurements Probing the Degree of Charge-Carrier Delocalization in Solution-Processed Crystalline Molecular Semiconductors
Jui-Fen Chang et al.
PHYSICAL REVIEW LETTERS (2011)
The speed limit for sequential charge hopping in molecular materials
Alessandro Troisi
ORGANIC ELECTRONICS (2011)
Nonadiabatic dynamics with trajectory surface hopping method
Mario Barbatti
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Band structure measurement of organic single crystal with angle-resolved photoemission
Huanjun Ding et al.
APPLIED PHYSICS LETTERS (2010)
Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors
Sven Stafstrom
CHEMICAL SOCIETY REVIEWS (2010)
Charge Transport in Self-Assembled Semiconducting Organic Layers: Role of Dynamic and Static Disorder
Thorsten Vehoff et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Evaluation of the External Reorganization Energy of Polyacenes
David P. McMahon et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene
Roel S. Sanchez-Carrera et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Multiscale study of charge mobility of organic semiconductor with dynamic disorders
Linjun Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies
Bjoern Baumeier et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Sharp Transition for Single Polarons in the One-Dimensional Su-Schrieffer-Heeger Model
D. J. J. Marchand et al.
PHYSICAL REVIEW LETTERS (2010)
Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene
Nicolas G. Martinelli et al.
CHEMPHYSCHEM (2009)
First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors
Shu-Hao Wen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study
Veaceslav Coropceanu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene
Guangjun Nan et al.
PHYSICAL REVIEW B (2009)
The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study
Tang Ling et al.
SCIENCE IN CHINA SERIES B-CHEMISTRY (2009)
Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: Oligothiophenes
Xiaodi Yang et al.
CHEMISTRY OF MATERIALS (2008)
Probing polymorphs of organic semiconductors by lattice phonon Raman microscopy
Aldo Brillante et al.
CRYSTENGCOMM (2008)
Effects of pressure and temperature on the carrier transports in organic crystal: A first-principles study
L. J. Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The Ehrenfest approximation for electrons coupled to a phonon system
J. le Page et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Polarization energies in oligoacene semiconductor crystals
Joseph E. Norton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Crystallographic and electronic structures of three different polymorphs of pentacene
Hiroyuki Yoshida et al.
PHYSICAL REVIEW B (2008)
Modeling hole and electron mobilities in pentacene ab-plane
Shiwei Yin et al.
ORGANIC ELECTRONICS (2008)
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)
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)
DFTB+, a sparse matrix-based implementation of the DFTB method
B. Aradi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution:: Equilibrium and dynamics
Adolfo Bastida et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Charge transport in organic semiconductors
Veaceslav Coropceanu et al.
CHEMICAL REVIEWS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Extracting electron transfer coupling elements from constrained density functional theory
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Polaron dynamics in highly ordered molecular crystals
M. Hultell et al.
CHEMICAL PHYSICS LETTERS (2006)
Time-convolutionless master equation for mesoscopic electron-phonon systems
Andrey Pereverzev et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Colloquium: Electronic transport in single-crystal organic transistors
M. E. Gershenson et al.
REVIEWS OF MODERN PHYSICS (2006)
Evidence for temperature-dependent electron band dispersion in pentacene
N Koch et al.
PHYSICAL REVIEW LETTERS (2006)
Dynamics of the intermolecular transfer integral in crystalline organic semiconductors
A Troisi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Charge-transport regime of crystalline organic semiconductors: Diffusion limited by thermal off-diagonal electronic disorder
A Troisi et al.
PHYSICAL REVIEW LETTERS (2006)
Hydrogen tunneling and protein motion in enzyme reactions
S Hammes-Schiffer
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Hall effect in the accumulation layers on the surface of organic semiconductors
V Podzorov et al.
PHYSICAL REVIEW LETTERS (2005)
Hole-vibration coupling of the highest occupied state in pentacene thin films
H Yamane et al.
PHYSICAL REVIEW B (2005)
Validation of intermolecular transfer integral and bandwidth calculations for organic molecular materials
JS Huang 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)
A multimode analysis of the gas-phase photoelectron spectra in oligoacenes
M Malagoli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Intramolecular and low-frequency intermolecular vibrations of pentacene polymorphs as a function of temperature
RG Della Valle et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Theory of polaron bandwidth narrowing in organic molecular crystals
K Hannewald et al.
PHYSICAL REVIEW B (2004)
Phonons and structures of tetracene polymorphs at low temperature and high pressure
E Venuti et al.
PHYSICAL REVIEW B (2004)
Ab initio theory of charge-carrier conduction in ultrapure organic crystals
K Hannewald et al.
APPLIED PHYSICS LETTERS (2004)
Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations
WQ Deng et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers:: A molecular picture
JL Brédas et al.
CHEMICAL REVIEWS (2004)
Nonadiabatic simulations of polaron dynamics -: art. no. 235205
AA Johansson et al.
PHYSICAL REVIEW B (2004)
Intermolecular transfer integrals for organic molecular materials: can basis set convergence be achieved?
JS Huang et al.
CHEMICAL PHYSICS LETTERS (2004)
The photoisomerization mechanism of azobenzene: A semiclassical simulation of nonadiabatic dynamics
C Ciminelli et al.
CHEMISTRY-A EUROPEAN JOURNAL (2004)
Field-effect transistors on rubrene single crystals with parylene gate insulator
V Podzorov et al.
APPLIED PHYSICS LETTERS (2003)
Three-dimensional band structure and bandlike mobility in oligoacene single crystals:: A theoretical investigation
YC Cheng et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Hole- and electron-vibrational couplings in oligoacene crystals:: Intramolecular contributions -: art. no. 275503
V Coropceanu et al.
PHYSICAL REVIEW LETTERS (2002)
High-mobility polymer gate dielectric pentacene thin film transistors
H Klauk et al.
JOURNAL OF APPLIED PHYSICS (2002)
Perturbative approach to non-Markovian stochastic Schrodinger equations
J Gambetta et al.
PHYSICAL REVIEW A (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)
The hole transfer in DNA: calculation of electron coupling between close bases
A Troisi et al.
CHEMICAL PHYSICS LETTERS (2001)
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
G Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
被撤回的出版物: Universal crossover from band to hopping conduction in molecular organic semiconductors (Retracted Article. See vol 89, ARTN 289902, 2002)
JH Schön et al.
PHYSICAL REVIEW LETTERS (2001)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
Electronically nonadiabatic trajectories: Continuous surface switching II
MD Hack et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
分享论文
