Results 331 to 340 of about 4,874,213 (359)

Toward a systematic molecular orbital theory for excited states

, 1992
J. B. Foresman, M. Head‐Gordon, J. Pople, M. Frisch   +3 more
semanticscholar   +1 more source

Molecular orbitals

2005
openaire   +1 more source

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

, 2002
J. Binkley, J. Pople, W. Hehre
semanticscholar   +1 more source

Molecular Orbitals

2018
openaire   +1 more source

Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory

, 1974
P. C. Hariharan, J. Pople
semanticscholar   +1 more source

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

Physical Chemistry, Chemical Physics - PCCP, 2014
S. Tanaka, Y. Mochizuki, Y. Komeiji, Yoshio Okiyama, Kaori Fukuzawa   +4 more
semanticscholar   +1 more source

Molecular Orbitals

1975
openaire   +1 more source

The activation strain model and molecular orbital theory: understanding and designing chemical reactions.

Chemical Society Reviews, 2014
Israel Fernández, F. Bickelhaupt, F. Bickelhaupt   +2 more
semanticscholar   +1 more source

Molecular Orbitals

1971
openaire   +1 more source

Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems

, 1966
J. Pople, G. Segal
semanticscholar   +1 more source