Results 251 to 260 of about 15,459,849 (275)

Ab initio quantum chemistry using the density matrix renormalization group

Journal of Chemical Physics, 1999
Steven R. White, Richard L Martin
exaly  

From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

Journal of Chemical Physics, 2003
Gershom Martin, Amalendu Chandra, A Daniel Boese   +2 more
exaly  

Density matrix renormalization group for ab initio quantum chemistry Hamiltonian

2022
Haibo Ma
exaly  

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

Journal of Computational Chemistry, 2002
Ruhong Zhou, Richard A Friesner, George A Kaminski   +2 more
exaly  

Interpolation of diabatic potential-energy surfaces: Quantum dynamics on ab initio surfaces

Journal of Chemical Physics, 2005
Dong H Zhang, Christian R Evenhuis, David R. Yarkony   +2 more
exaly  

Communication: Towards ab initio self-energy embedding theory in quantum chemistry

Journal of Chemical Physics, 2015
Alexei A Kananenka, Dominika Zgid
exaly  

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

Journal of Chemical Physics, 2016
Thomas E. Markland, Ondřej Maršálek
exaly  

A history of ab initio computational quantum chemistry: 1950–1960

Tetrahedron Computer Methodology, 1988
Henry F. Schaefer
exaly  

Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments

Journal of Chemical Physics, 2004
Carmen Sousa, Francesc Illas Riera, Christoph Hartnig   +2 more
exaly  

Book Review: A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab‐Initio Molecular Electronic Structure Theory. By Y. Yamaguchi, Y. Osamura, J. D. Goddard and H. F. Schaefer

Angewandte Chemie International Edition in English, 1996
openaire   +1 more source