An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

Science

Volumn 303, Issue 5658, 2004, Pages 658-660

  Kuo, I Feng W ^a   Mundy, Christopher J ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; STABILIZATION; WATER;

WATER SLAB;

VAPORS;

WATER;

AQUEOUS SOLUTION; THERMODYNAMICS;

AB INITIO CALCULATION; ARTICLE; DIPOLE; LIQUID; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; SURFACE PROPERTY; VAPOR;

EID: 0942268865     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1092787     Document Type: Article

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32. This work was performed under the auspices of the U.S. DOE by University of California LLNL under contract W-7405-Eng-48. We would like to thank M. Parrinello, M. L. Klein, R. Saykally, J. Hutter, D. J. Tobias, J. I. Siepmann, K. R. Wilson, and the CP2K/ CPMD Mannschaft for scientific guidance. Special thanks to J. VandeVondele, F. Mohamed, and M. Krack for help with the QUICKSTEP program. We acknowledge the Livermore Computing staff. C. Westbrook, and A. Kubota at LLNL.