Structure and ultrafast dynamics of liquid water: A quantum mechanics/molecular mechanics molecular dynamics simulations study

Journal of Chemical Physics

Volumn 122, Issue 17, 2005, Pages

  Xenides, Demetrios ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; FUNCTIONS; HYDROGEN; HYDROGEN BONDS; MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; OXYGEN; PERTURBATION TECHNIQUES; QUANTUM THEORY; RELAXATION PROCESSES; WATER;

HARTREE-FOCK (HF) LEVEL; MOLECULAR MECHANICS; RELAXATION TIME; WATER STRUCTURE;

MOLECULAR DYNAMICS;

EID: 18744410128     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1888465     Document Type: Article

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