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。Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents
Subhajyoti Chaudhuri et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
Yuezhi Mao et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Simple Models for Difficult Electronic Excitations
Giuseppe M. J. Barca et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems
Takatoshi Fujita et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
Christoph Schober et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
Haisheng Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
Paul R. Horn et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings
Joseph E. Subotnik et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube
Adrian F. Morrison et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Microscopic theory of singlet exciton fission. III. Crystalline pentacene
Timothy C. Berkelbach et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
Pablo Ramos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
Adrian F. Morrison et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission
Tao Zeng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory
Wai-Lun Chan et al.
ACCOUNTS OF CHEMICAL RESEARCH (2013)
Recent Advances in Singlet Fission
Millicent B. Smith et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
Michele Pavanello et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
Timothy C. Berkelbach et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Estimation of Electronic Coupling for Photoinduced Charge Separation and Charge Recombination Using the Fragment Charge Difference Method
Alexander A. Voityuk
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Fission of Entangled Spins: An Electronic Structure Perspective
Xintian Feng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell
Daniel N. Congreve et al.
SCIENCE (2013)
Progress in Time-Dependent Density-Functional Theory
M. E. Casida et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 (2012)
MS-CASPT2 Study of Hole Transfer in Guanine-Indole Complexes Using the Generalized Mulliken-Hush Method: Effective Two-State Treatment
C. Butchosa et al.
JOURNAL OF PHYSICAL CHEMISTRY B (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)
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
Tim Kowalczyk et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
Seth Difley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
Paul M. Zimmerman et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
Troy Van Voorhis et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Singlet Fission
Millicent B. Smith et al.
CHEMICAL REVIEWS (2010)
The fragment spin difference scheme for triplet-triplet energy transfer coupling
Zhi-Qiang You et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localized Diabatization
Joseph E. Subotnik et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
The Electronic Couplings in Electron Transfer and Excitation Energy Transfer
Chao-Ping Hsu
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
Alex J. W. Thom et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces
Alessandro Cembran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Tamar Stein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
Andrew T. B. Gilbert et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Characterization of the short-range couplings in excitation energy transfer
Chao-Ping Hsu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Configuration interaction based on constrained density functional theory: A multireference method
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Block-localized wavefunction (BLW) method at the density functional theory (DFT) level
Yirong Mo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems:: First-principles description and application to coumarin 343-TiO2
Ivan Kondov et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Extracting electron transfer coupling elements from constrained density functional theory
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An efficient self-consistent field method for large systems of weakly interacting components
Rustam Z. Khaliullin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Constrained density functional theory and its application in long-range electron transfer
Qin Wu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Direct optimization method to study constrained systems within density-functional theory
Q Wu et al.
PHYSICAL REVIEW A (2005)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes
A Dreuw et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies
K Senthilkumar et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Fragment charge difference method for estimating donor-acceptor electronic coupling:: Application to DNA π-stacks
AA Voityuk et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Multistate effects in calculations of the electronic coupling element for electron transfer using the generalized Mulliken-Hush method
M Rust et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The direct calculation of diabatic states based on configurational uniformity
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
分享论文
