Empirical bond-order potential for hydrocarbons: Adaptive treatment of van der waals interactions

Journal of Computational Chemistry

Volumn 29, Issue 4, 2008, Pages 601-611

  Liu, Aibing ^a   Stuart, Steven J ^a  

^a CLEMSON UNIVERSITY   (United States)

Author keywords

AIREBO; Bond order potential; Hydrocarbon; Reactive potential; Van der Waals interactions

Indexed keywords

BOND-ORDER POTENTIAL; REACTIVE POTENTIAL; VAN DER WAALS INTERACTIONS;

CHEMICAL BONDS; COMPUTER SIMULATION; POTENTIAL ENERGY SURFACES; REACTION KINETICS; VAN DER WAALS FORCES;

HYDROCARBONS;

CARBON; HYDROCARBON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HEAT; PRESSURE; THERMODYNAMICS; VOLATILIZATION;

CARBON; COMPUTER SIMULATION; HEAT; HYDROCARBONS; MODELS, CHEMICAL; PRESSURE; THERMODYNAMICS; VOLATILIZATION;

EID: 39049156034     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20817     Document Type: Article

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