Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

Journal of Chemical Physics

Volumn 147, Issue 24, 2017, Pages

  Reddy, Sandeep K ^a   Moberg, Daniel R ^a   Straight, Shelby C ^a   Paesani, Francesco ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; QUANTUM THEORY; VIBRATIONAL SPECTRA;

EXPERIMENTAL SPECTRA; HYDROGEN BOND NETWORKS; INFRARED AND RAMAN SPECTRA; NUCLEAR QUANTUM EFFECTS; QUANTUM MOLECULAR DYNAMICS; STRUCTURAL ORDER PARAMETER; STRUCTURE OF LIQUIDS; TEMPERATURE DEPENDENT;

POTENTIAL ENERGY FUNCTIONS;

EID: 85040012599     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.5006480     Document Type: Article

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