New insights into the structure of the vapor/water interface from large-scale first-principles simulations

Journal of Physical Chemistry Letters

Volumn 2, Issue 2, 2011, Pages 105-113

  Kühne, Thomas D ^a,b   Pascal, Tod A ^c   Kaxiras, Efthimios ^b   Jung, Yousung ^c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b HARVARD UNIVERSITY   (United States)

^c Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; FIRST-PRINCIPLES SIMULATIONS; GENERAL THEORY; INTERFACE STRUCTURES; MOLECULAR ARRANGEMENTS; STRUCTURAL ORDERS; SUM-FREQUENCY GENERATION; THEORETICAL SIMULATION; WATER MOLECULE;

MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; QUANTUM CHEMISTRY; QUANTUM THEORY;

ABSORPTION SPECTROSCOPY;

EID: 78751659334     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz101391r     Document Type: Article

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