4.7 Article

TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings

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。
Article Chemistry, Physical

The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde

Sebastian Mai et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Review Chemistry, Multidisciplinary

Nonadiabatic dynamics: The SHARC approach

Sebastian Mai et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Physical

Surface hopping from the perspective of quantum-classical Liouville dynamics

Raymond Kapral

CHEMICAL PHYSICS (2016)

Review Chemistry, Physical

A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping

Sebastian Mai et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Article Chemistry, Physical

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

F. Franco de Carvalho et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

First-order derivative couplings between excited states from adiabatic TDDFT response theory

Qi Ou et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Calculating Derivative Couplings between Time-Dependent Hartree-Fock Excited States with Pseudo-Wavefunctions

Ethan C. Alguire et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

Article Chemistry, Physical

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

Ganglong Cui et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations

Garrett A. Meek et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Article Chemistry, Physical

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

Giovanni Granucci et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene

Shervin Fatehi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

Martin Richter et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Review Chemistry, Multidisciplinary

Spin-orbit coupling and intersystem crossing in molecules

Christel M. Marian

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Martin Richter et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Gradients for Configuration Interaction Energies with Spin-Orbit Coupling in a Semiempirical Framework

Giovanni Granucci et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions

Joseph E. Subotnik

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Mixed quantum-classical equilibrium: Surface hopping

J. R. Schmidt et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory

Fan Wang et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

Article Chemistry, Physical

Time-dependent four-component relativistic density functional theory for excitation energies

J Gao et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Multidisciplinary

Comparison of different polarization schemes in open-shell relativistic density functional calculations

F Wang et al.

JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2003)