Multiscale reactive molecular dynamics

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Knight, Chris ^a   Lindberg, Gerrick E ^b   Voth, Gregory A ^a,b  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; ACCURATE MODELING; COMPUTATIONALLY EFFICIENT; CONDENSED PHASE; COOPERATIVE MOTION; DIFFUSION CONSTANT; EMPIRICAL FUNCTIONS; ENERGY PROFILE; HYDROXIDE IONS; INTERPOLATING FUNCTIONS; LINEAR COMBINATIONS; LINEAR LEAST SQUARES; MOLECULAR-DYNAMICS MODEL; MULTISCALE PROBLEM; MULTISCALES; NON-LINEAR OPTIMIZATION; ORDERS OF MAGNITUDE; REACTIVE MODEL; STATISTICAL PROPERTIES; STATISTICAL SAMPLING; STRUCTURAL DIFFUSION;

COMPUTATIONAL EFFICIENCY; IONS; OPTIMIZATION; SAMPLING;

MOLECULAR DYNAMICS;

CATION; HYDRONIUM ION; HYDROXIDE; HYDROXIDE ION;

ALGORITHM; ARTICLE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS;

ALGORITHMS; HYDROXIDES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; ONIUM COMPOUNDS;

EID: 84870938810     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4743958     Document Type: Article

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