An ab initio molecular dynamics study on hydrogen bonds between water molecules

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Pan, Zhang ^a   Chen, Jing ^a   Lü, Gang ^b   Geng, Yi Zhao ^c   Zhang, Hui ^d   Ji, Qing ^d  

^a TANGSHAN COLLEGE   (China)

^b NORTH CHINA ELECTRIC POWER UNIVERSITY   (China)

^c Beijing Normal University ^*  (China)

^d HEBEI UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS METHODS; AB INITIO MOLECULAR DYNAMICS SIMULATION; ACCEPTOR MOLECULES; BECKE-LEE-YANG-PARR FUNCTIONALS; DISPERSION CORRECTION; DONOR MOLECULES; ENERGY CRITERION; GEOMETRIC PARAMETER; H-BONDED; H-BONDING; H-BONDS; HYDROGEN ATOMS; INTERACTION ENERGIES; LOWER LIMITS; MOLECULAR SYSTEMS; NEAR-AMBIENT TEMPERATURES; ORIENTATION ANGLES; OXYGEN ATOM; QUANTITATIVE ESTIMATION; QUANTUM EFFECTS; SHORT RANGE INTERACTIONS; TOTAL ENERGY; TOTAL INTERACTION ENERGY; WATER DIMERS; WATER MOLECULE;

ATOMS; BINDING ENERGY; CALCULATIONS; DIMERS; DISPERSIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS;

MOLECULES;

WATER;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS;

HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; WATER;

EID: 84860442844     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4705371     Document Type: Article

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