Results 81 to 90 of about 922 (99)

Some Studies in Molecular Orbital Theory III. Substitution in Aromatic and Heteroaromatic Systems

Journal of Chemical Physics, 1950
H C Longuet-Higgins
exaly  

A unified scheme forab initiomolecular orbital theory and path integral molecular dynamics

Journal of Chemical Physics, 2001
Motoyuki Shiga, Masanori Tachikawa, Shinichi Miura   +2 more
exaly  

Some Studies in Molecular Orbital Theory II. Ionization Constants in Heteroaromatic Amines and Related Compounds

Journal of Chemical Physics, 1950
H C Longuet-Higgins
exaly  

Colle‐Salvetti‐type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

Journal of Computational Chemistry, 2008
Yutaka Imamura, Hiromi Nakai
exaly  

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

Journal of Chemical Physics, 2005
Hiromi Nakai, Minoru Hoshino, Kaito Miyamoto   +2 more
exaly  

Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems

Journal of Chemical Physics, 1999
Gustavo E Scuseria, Scuseria Gustavo E
exaly  

Time-dependent density functional theory based upon the fragment molecular orbital method

Journal of Chemical Physics, 2007
Dmitri G Fedorov, Kazuo Kitaura, Fedorov Dmitri G   +2 more
exaly  

Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory

Journal of Chemical Physics, 2015
Shubin Liu, Liu Shubin
exaly  

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation

International Journal of Quantum Chemistry, 2007
Hiromi Nakai
exaly  

Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

Journal of Chemical Physics, 2011
Takeshi Nagata, Dmitri G Fedorov, Kazuya Ishimura   +2 more
exaly