Showing results (1-10 of 909) with videos related to

Sort By:
Pageof 91
The Journal of Chemical Physics|December 7, 2007
Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: the formulation and test applications for single bond breakingTao Fang, Shuhua Li
Journal of the American Chemical Society|May 12, 2005
An efficient fragment-based approach for predicting the ground-state energies and structures of large moleculesShuhua Li, Wei Li, Tao Fang
The Journal of Chemical Physics|December 24, 2008
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the implementation for low-lying excited statesTao Fang, Jun Shen, Shuhua Li
The Journal of Chemical Physics|May 6, 2006
A fragment energy assembler method for Hartree-Fock calculations of large moleculesWei Li, Tao Fang, Shuhua Li
The Journal of Chemical Physics|June 17, 2008
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the formula for general active spaces and its applications for multibond breaking systemsTao Fang, Jun Shen, Shuhua Li
The Journal of Physical Chemistry. A|April 15, 2016
Vibrational Spectra of Molecular Crystals with the Generalized Energy-Based Fragmentation ApproachTao Fang, Junteng Jia, Shuhua Li
The Journal of Physical Chemistry. A|November 14, 2008
Performance of block correlated coupled cluster method with the CASSCF reference function for the prediction of activation barriers, spectroscopic constants in diatomic molecules, and singlet-triplet gaps in diradicalsJun Shen, Tao Fang, Shuhua Li, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methodsTao Fang, Wei Li, Fangwei Gu, et al.
The Journal of Physical Chemistry. A|April 18, 2017
Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic StructuresLei Zhang, Wei Li, Tao Fang, et al.
The Journal of Chemical Physics|February 1, 2023
Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approachBenkun Hong, Tao Fang, Wei Li, et al.
Pageof 91