Bond-order potentials with split-charge equilibration: Application to C-, H-, and O-containing systems

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Knippenberg, M Todd ^a,b   Mikulski, Paul T ^a   Ryan, Kathleen E ^a   Stuart, Steven J ^c   Gao, Guangtu ^d   Harrison, Judith A ^a  

^a UNITED STATES NAVAL ACADEMY   (United States)

^b HIGH POINT UNIVERSITY   (United States)

^c CLEMSON UNIVERSITY   (United States)

^d NATIONAL CENTER FOR COOL AND COLD WATER AQUACULTURE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ORDERS; BOND-ORDER POTENTIAL; DIAMOND SURFACES; HEATS OF FORMATION; ISOLATED MOLECULES; RADIAL DISTRIBUTION FUNCTIONS;

ETHANOL; HYDROGEN;

CHEMICAL REACTIONS;

EID: 84860475774     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4704800     Document Type: Article

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