Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals

Journal of Chemical Physics

Volumn 132, Issue 20, 2010, Pages

  Weber, Valéry ^a   Merchant, Safir ^b   Dixit, Purushottam D ^b   Asthagiri, D ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b Johns Hopkins University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BULK WATER; CHEMICAL ASSOCIATION; CONSTANT PRESSURES; COORDINATION SPHERE; DISTRIBUTION OF WATER; ELECTRON DENSITIES; EXCHANGE-CORRELATION FUNCTIONALS; FREE ENERGY OF HYDRATION; FUNCTIONALS; GAUSSIANS; HYBRID MONTE CARLO; LIQUID WATER; MOLECULAR PACKINGS; NON-GAUSSIAN; SIZE RANGES; SPC/E WATER; SURFACE AREA; SYSTEM SIZE; WATER MODELS; WATER MOLECULE;

FREE ENERGY; HYDRATION; MOLECULES; SPHERES;

COMPUTER SIMULATION;

EID: 77953075513     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3437061     Document Type: Article

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