Toward a universal water model: First principles simulations from the dimer to the liquid phase

Journal of Physical Chemistry Letters

Volumn 3, Issue 24, 2012, Pages 3765-3769

  Babin, Volodymyr ^a   Medders, Gregory R ^a   Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

DYNAMICAL PROPERTIES; FIRST-PRINCIPLES SIMULATIONS; GENERAL THEORY; HIGHLY-CORRELATED; LIQUID PHASE; RELATIVE ENERGIES; SIMULATION METHODS; THERMAL MOTION; THIRD VIRIAL COEFFICIENTS; WATER CLUSTER; WATER MODELS; ZERO-POINT ENERGIES;

DIMERS; ELECTRONIC STRUCTURE; ISOMERS; LIQUIDS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY;

COMPUTER SIMULATION;

EID: 84871567760     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3017733     Document Type: Article

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