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Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11656-11664

Explicit polarization (X-poi) potential using ab initio molecular orbital theory and density functional theory

(5) Song, Lingchun a Han, Jaebeom a Lin, Yen Lin a Xie, Wangshen a Gao, Jiali a

a UNIVERSITY OF MINNESOTA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB - INITIO HARTREE-FOCK; AB INITIO MOLECULAR ORBITAL THEORY; BIOMOLECULAR SIMULATION; CCSD CALCULATIONS; COMPUTATIONAL RESULTS; ELECTRONIC STRUCTURE THEORY; FORCE FIELDS; GENERAL METHOD; HYBRID DENSITY FUNCTIONAL THEORY; HYDROGEN-BOND GEOMETRY; INTERACTION ENERGIES; SMALL ORGANIC MOLECULES; THEORETICAL FRAMEWORK;

COMPUTATION THEORY; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; IONIC CONDUCTION; MOLECULAR MODELING; MOLECULAR ORBITALS; ORBITS; POLARIZATION;

DENSITY FUNCTIONAL THEORY;

WATER;

ARTICLE; CHEMISTRY; DIMERIZATION; HYDROGEN BOND; QUANTUM THEORY;

DIMERIZATION; HYDROGEN BONDING; QUANTUM THEORY; WATER;

EID: 70350378454 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp902710a Document Type: Article

Times cited : (53)

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