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。Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
Pavel Pokhilko et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory
Diptarka Hait et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Fragment Exchange Potential for Realizing Pauli Deformation of Interfragment Interactions
Xin Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions
Kevin Carter-Fenk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Dynamical and allosteric regulation of photoprotection in light harvesting complex II
Hao Li et al.
SCIENCE CHINA-CHEMISTRY (2020)
A leap in quantum efficiency through light harvesting in photoreceptor UVR8
Xiankun Li et al.
NATURE COMMUNICATIONS (2020)
Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation
Likun Yang et al.
CHEMICAL PHYSICS LETTERS (2019)
Catalytic hydrogen atom transfer from hydrosilanes to vinylarenes for hydrosilylation and polymerization
Parham Asgari et al.
NATURE CATALYSIS (2019)
Simple Models for Difficult Electronic Excitations
Giuseppe M. J. Barca et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
Joonho Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition
Meiyi Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory
Adam Grofe et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory
Adam Grofe et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Orthogonality-constrained Hartree-Fock and perturbation theory for high-spin open-shell excited states
V. N. Glushkov et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
John M. Herbert et al.
ACCOUNTS OF CHEMICAL RESEARCH (2016)
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
Chad E. Hoyer et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Constructing diabatic representations using adiabatic and approximate diabatic data - Coping with diabolical singularities
Xiaolei Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study
Soichi Shirai et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Structures and Binding Energies of the Naphthalene Dimer in Its Ground and Excited States
N. O. Dubinets et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Beyond Kohn Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory
Jiali Gao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Multistate Density Functional Theory for Effective Diabatic Electronic Coupling
Haisheng Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Model space diabatization for quantum photochemistry
Shaohong L. Li et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
First-order derivative couplings between excited states from adiabatic TDDFT response theory
Qi Ou et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer
Michael G. Mavros et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Effects of Intermolecular Interactions on the Singlet-Triplet Energy Difference: A Theoretical Study of the Formation of Excimers in Acene Molecules
Dongwook Kim
JOURNAL OF PHYSICAL CHEMISTRY C (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)
Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme
Iris Theophilou et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Non-orthogonal configuration interaction for the calculation of multielectron excited states
Eric J. Sundstrom et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Photoexcitation of Light-Harvesting C-P-C60 Triads: A FLMO-TD-DFT Study
Junzi Liu 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)
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)
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes
David W. Small et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A transferable model for singlet-fission kinetics
Shane R. Yost et al.
NATURE CHEMISTRY (2014)
The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory
Wai-Lun Chan et al.
ACCOUNTS OF CHEMICAL RESEARCH (2013)
Hartree-Fock calculation for excited states
M. Tassi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Double excitations from modified Hartree Fock subsequent minimization scheme
M. Tassi et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Aromatic Excimers: Ab Initio and TD-DFT Study
Maciej Kolaski et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
A Guided Self-Consistent-Field Method for Excited-State Wave Function Optimization: Applications to Ligand-Field Transitions in Transition-Metal Complexes
Bo Pen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Orthogonality Constrained Density Functional Theory for Electronic Excited States
Francesco A. Evangelista et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
Wolfgang Domcke et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 (2012)
A simplified approach for the coupling of excitation energy transfer
Bo Shi et al.
CHEMICAL PHYSICS (2012)
Constrained Density Functional Theory
Benjamin Kaduk et al.
CHEMICAL REVIEWS (2012)
Quantum dynamical study of the electronic nonadiabaticity in the D+DBr → Br(Br☆)+D2 reaction on new diabatic potential energy surfaces
Ai-Jie Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)2H• with X = O, NH, and CH2
Alessandro Cembran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet-Triplet Gaps and Bond Dissociation Curves
Daniel H. Ess et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Classical Valence Bond Approach by Modern Methods
Wei Wu et al.
CHEMICAL REVIEWS (2011)
Ab Initio Studies of Aromatic Excimers Using Multiconfiguration Quasi-Degenerate Perturbation Theory
Soichi Shirai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
The Triplet Excimer of Naphthalene: A Model System for Triplet-Triplet Interactions and Its Spectral Properties
Mathias Pabst et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
Yirong Mo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
The fragment spin difference scheme for triplet-triplet energy transfer coupling
Zhi-Qiang You et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions
Alessandro Cembran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
The Electronic Couplings in Electron Transfer and Excitation Energy Transfer
Chao-Ping Hsu
ACCOUNTS OF CHEMICAL RESEARCH (2009)
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
Tom Ziegler et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Optimization of selected molecular orbitals in group basis sets
Gyoergy G. Ferenczy 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)
An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory
Lingchun Song et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Marko Schreiber 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)
On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory
Lingchun Song 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)
Configuration interaction based on constrained density functional theory: A multireference method
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation
Rustam Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Block-localized wavefunction (BLW) method at the density functional theory (DFT) level
Yirong Mo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
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)
Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations
T Nagata et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born-Oppenheimer systems:: Application to HNCO(S0,S1)
H Nakamura et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals
K Sorakubo et al.
THEORETICAL CHEMISTRY ACCOUNTS (2003)
Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins:: True orthogonality between ground and excited states
N Ferré et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Probing electronic communication in covalently linked multiporphyrin arrays. A guide to the rational design of molecular photonic devices
D Holten et al.
ACCOUNTS OF CHEMICAL RESEARCH (2002)
Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
T Nagata et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Application of the DIIS technique to improve the convergence properties of the SCF-MI algorithm
A Famulari et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Naphthalene dimer: Electronic states, excimers, and triplet decay
ALL East et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Diradicaloids: Description by the spin-restricted, ensemble-referenced Kohn-Sham density functional method
M Filatov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
An ab initio molecular orbital-valence bond (MOVB) method for simulating chemical reactions in solution
YR Mo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
YR Mo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
