The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: Benchmark simulations

Journal of Physical Chemistry B

Volumn 114, Issue 20, 2010, Pages 6922-6931

  Maupin, C Mark ^a   Aradi, Bálint ^b   Voth, Gregory A ^a,c  

^a UNIVERSITY OF CHICAGO   (United States)

^b UNIVERSITY OF UTAH   (United States)

^c UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ELECTRONIC STRUCTURE; HYDRATION; LANTHANUM COMPOUNDS; LIQUIDS; MOLECULAR DYNAMICS; OXYGEN; PROTONS; SOLID STATE PHYSICS;

AQUEOUS ENVIRONMENT; AQUEOUS SYSTEM; BULK WATER; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CHARGE DEFECTS; DAMPING FUNCTION; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DENSITY FUNCTIONAL TIGHT BINDINGS; EXCHANGE-CORRELATION ENERGY FUNCTIONALS; EXPERIMENTAL DATA; GAS-PHASE CLUSTERS; GRADIENT-CORRECTED; HEAT OF VAPORIZATION; HIGH-LEVEL AB INITIO CALCULATIONS; HYDRATED PROTONS; HYDROGEN BONDINGS; INTERACTION ENERGIES; LIQUID WATER; OXYGEN DIFFUSION COEFFICIENTS; PERIODIC SIMULATION; SELF-CONSISTENT CHARGES; STABLE FORM; VIBRATIONAL FREQUENCIES; WATER DIFFUSION; WATER DIMERS; WATER MOLECULE; WORK FOCUS;

HYDROGEN BONDS;

EID: 77952687068     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1010555     Document Type: Article

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