Local structure analysis in ab initio liquid water

Molecular Physics

Volumn 113, Issue 17-18, 2015, Pages 2829-2841

  Santra, Biswajit ^a   DiStasio, Robert A ^a   Martelli, Fausto ^a   Car, Roberto ^a,b  

^a PRINCETON UNIVERSITY   (United States)

^b Princeton University   (United States)

Author keywords

Ab initio molecular dynamics; amorphous ice; hydrogen bond; liquid water; local structure index; van derWaals

Indexed keywords

HIGH ENERGY FORMING; HYDROGEN BONDS; LIQUIDS; LSI CIRCUITS; MOLECULAR DYNAMICS; MOLECULES; POTENTIAL ENERGY; PROBABILITY DISTRIBUTIONS; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

AB INITIO MOLECULAR DYNAMICS; AMORPHOUS ICE; LIQUID WATER; LOCAL STRUCTURE; VAN DERWAALS;

DENSITY FUNCTIONAL THEORY;

EID: 84943587064     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2015.1058432     Document Type: Article

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