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The Journal of Chemical Physics|July 23, 2004
A diffusion quantum Monte Carlo study of geometries and harmonic frequencies of moleculesShih-I LuThe Journal of Chemical Physics|November 20, 2004
The accuracy of diffusion quantum Monte Carlo simulations in the determination of molecular equilibrium structuresShih-I LuThe Journal of Chemical Physics|September 16, 2005
Theoretical study of transition state structure and reaction enthalpy of the F + H2-->HF + H reaction by a diffusion quantum Monte Carlo approachShih-I LuThe Journal of Chemical Physics|July 23, 2004
Diffusion quantum Monte Carlo for equilibrium structures and harmonic frequencies of ethane and ozone moleculesShih-I LuThe Journal of Chemical Physics|November 20, 2004
Electron affinities with diffusion quantum Monte Carlo for C2 and BO moleculesShih-I LuThe Journal of Chemical Physics|October 19, 2005
Accuracy of a random-walk-based approach in the determination of equilibrium bond lengths and harmonic frequencies for some doublet first-row diatomic radicalsShih-I LuThe Journal of Chemical Physics|December 27, 2005
A diffusion quantum Monte Carlo study on the lowest singlet and triplet electronic states of BN moleculeShih-I LuJournal of Computational Chemistry|October 7, 2010
Computational study of static first hyperpolarizability of donor-acceptor substituted (E)-benzaldehyde phenylhydrazoneShih-I LuThe Journal of Chemical Physics|July 23, 2004
Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic moleculesShih-I LuThe Journal of Physical Chemistry. A|June 28, 2019
Discrete Solvent Reaction Field Calculations for One- and Two-Photon Absorptions of Solution-Phase Dimethylaminonitrostilbene MoleculeShih-I LuPageof 2