Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

Journal of Physical Chemistry B

Volumn 119, Issue 31, 2015, Pages 10079-10086

  Kessler, Jan ^a   Elgabarty, Hossam ^a   Spura, Thomas ^b   Karhan, Kristof ^b   Partovi Azar, Pouya ^b   Hassanali, Ali A ^c   Kühne, Thomas D ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; QUANTUM THEORY;

AB INITIO MOLECULAR DYNAMICS SIMULATION; PATH INTEGRAL; SECOND GENERATION; STRUCTURE AND DYNAMICS; SURFACE DEFINITION; UNDERLYING LAYERS; WATER MOLECULE; WATER/VAPOR INTERFACE;

MOLECULAR DYNAMICS;

WATER; WATER VAPOR;

CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; KINETICS; MOLECULAR DYNAMICS; WATER VAPOR;

HYDROGEN BONDING; KINETICS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; STEAM; WATER;

EID: 84938685761     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b04185     Document Type: Article

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