Results 131 to 140 of about 8,581,160 (147)

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

Journal of Computational Chemistry, 2008
Hiromi Nakai
exaly  

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

Journal of Chemical Physics, 2006
Hiromi Nakai
exaly  

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

Journal of Chemical Physics, 2007
Dmitri Fedorov, Mahito Chiba
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
Kazuya Ishimura, Dmitri Fedorov
exaly  

Perturbational molecular orbital theory in matrix form

Computational and Theoretical Chemistry, 2005
Luis Rincón
exaly  

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

Journal of Chemical Physics, 1950
exaly  

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

Journal of Chemical Physics, 1950
exaly  

Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Molecular Physics, 2007
Hiromi Nakai, Kaito Miyamoto
exaly  

Ab initio molecular orbital theory

Accounts of Chemical Research, 1976
Warren J Hehre
exaly