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。Quantum dynamics simulations using Gaussian wavepackets: the vMCG method
G. W. Richings et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2015)
A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems
Wenlan Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Intrachain exciton dynamics in conjugated polymer chains in solution
Oliver Robert Tozer et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations
Johan F. Galindo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging
Dmitry V. Makhov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Theoretical Analysis of Excited States and Energy Transfer Mechanism in Conjugated Dendrimers
Jing Huang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
Tammie Nelson et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Fragment transition density method to calculate electronic coupling for excitation energy transfer
Alexander A. Voityuk
JOURNAL OF CHEMICAL PHYSICS (2014)
New tools for the systematic analysis and visualization of electronic excitations. II. Applications
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
Dmitry V. Makhov et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Signature of Nonadiabatic Coupling in Excited-State Vibrational Modes
Miguel A. Soler et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
Tammie Nelson et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation
Hiroyuki Tamura et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
Sebastian Fernandez-Alberti et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
Kenichiro Saita et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers
S. Fernandez-Alberti et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
Felix Plasser et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers
Miguel A. Soler et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Exciton Dynamics in Disordered Poly(p-phenylenevinylene). 1. Ultrafast Interconversion and Dynamical Localization
Oliver Robert Tozer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems
Dmitrii V. Shalashilin
FARADAY DISCUSSIONS (2011)
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
Neil Shenvi et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions
Joseph E. Subotnik
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules
Tammie Nelson et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets
Alexis L. Thompson et al.
CHEMICAL PHYSICS (2010)
Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
Dmitrii V. Shalashilin
JOURNAL OF CHEMICAL PHYSICS (2010)
Including quantum decoherence in surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance
Robert Send et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment
Julio L. Palma et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency CC Bonds
S. Fernandez-Alberti et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Nonadiabatic dynamics by mean-field and surface-hopping approaches: energy conservation considerations
Steven L. Fiedler et al.
MOLECULAR PHYSICS (2010)
Low-lying states of transverse substituted trans-polyacetylene and trans-polyacetylene: A comparative DMRG study
Manoranjan Kumar et al.
PHYSICAL REVIEW B (2010)
Double time window targeting technique: Real-time DMRG dynamics in the Pariser-Parr-Pople model
Tirthankar Dutta et al.
PHYSICAL REVIEW B (2010)
Molecular Understanding of Organic Solar Cells: The Challenges
Jean-Luc Bredas et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories
Sergei Tretiak et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model
Dmitrii V. Shalashilin
JOURNAL OF CHEMICAL PHYSICS (2009)
Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer
Sebastian Fernandez-Alberti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Mapping Excited-State Dynamics by Coherent Control of a Dendrimer's Photoemission Efficiency
Daniel G. Kuroda et al.
SCIENCE (2009)
Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
G. A. Worth et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2008)
Basis set sampling in the method of coupled coherent states: Coherent state swarms, trains, and pancakes
Dmitrii V. Shalashilin et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Solving the time-dependent Schrodinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems
G. A. Worth et al.
MOLECULAR PHYSICS (2008)
Critical appraisal of the fewest switches algorithm for surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Exciton scattering and localization in branched dendrimeric structures
Chao Wu et al.
NATURE PHYSICS (2006)
Electron-vibrational dynamics of photoexcited polyfluorenes
I Franco et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories
CY Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Molecular orbital interactions in the nanostar dendrimer
T Tada et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Full quantum mechanical molecular dynamics using Gaussian wavepackets
GA Worth et al.
CHEMICAL PHYSICS LETTERS (2003)
Resonant nonlinear polarizabilities in the time-dependent density functional theory
S Tretiak et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Adiabatic time-dependent density functional methods for excited state properties
F Furche et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules
S Tretiak et al.
CHEMICAL REVIEWS (2002)
Conformational dynamics of photoexcited conjugated molecules
S Tretiak et al.
PHYSICAL REVIEW LETTERS (2002)
Density-matrix renormalization-group study of low-lying excitations of polyacene within a Pariser-Parr-Pople model
C Raghu et al.
PHYSICAL REVIEW B (2002)
Dynamical density-matrix renormalization-group method
E Jeckelmann
PHYSICAL REVIEW B (2002)
Time-dependent density-matrix renormalization group: A systematic method for the study of quantum many-body out-of-equilibrium systems
MA Cazalilla et al.
PHYSICAL REVIEW LETTERS (2002)
Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations
M Tommasini et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2001)
Ultrafast dynamics of electronic excitations in a light-harvesting phenylacetylene dendrimer
VD Kleiman et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Steady-state spectral properties of dendrimer supermolecule as a light harvesting system
D Rana et al.
CHEMICAL PHYSICS LETTERS (2001)
CEO/semiempirical calculations of UV-visible spectra in conjugated molecules
S Tretiak et al.
CHEMICAL PHYSICS LETTERS (2000)
Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations
V Chernyak et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Functional dendrimers, hyperbranched and star polymers
K Inoue
PROGRESS IN POLYMER SCIENCE (2000)
Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories
V Chernyak et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Correlated excimer formation and molecular rotational dynamics in phenylacetylene dendrimers
SF Swallen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)