Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state

Journal of Physical Chemistry A

Volumn 111, Issue 26, 2007, Pages 5685-5691

  Hu, Hao ^a,b   Lu, Zhenyu ^a   Elstner, Marcus ^c   Hermans, Jan ^b   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

^b UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^c TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGETICS; LIQUID STATES; MOLECULAR CLUSTERS;

BIOLOGICAL SYSTEMS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; QUANTUM THEORY; WATER;

CHARGE DENSITY;

OXYGEN; WATER;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFERENCE PAPER; CONFORMATION;

COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXYGEN; WATER;

EID: 34547492825     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070308d     Document Type: Conference Paper

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