Development and validation of reaxff reactive force field for hydrocarbon chemistry catalyzed by nickel

Journal of Physical Chemistry C

Volumn 114, Issue 11, 2010, Pages 4939-4949

  Mueller, Jonathan E ^a   Van Duin, Adri C T ^b   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY SURFACE; HYDROCARBON CHEMISTRY; HYDROCARBON MOLECULES; INTERMEDIATE REACTIONS; NICKEL CARBIDE; NICKEL PARTICLES; NICKEL SURFACES; QUANTUM MECHANICS; REACTION DYNAMICS; REACTION PATHWAYS; REACTIVE FORCE FIELD;

ADSORPTION; CARBIDES; CHEMISORPTION; DESORPTION; EQUATIONS OF STATE; HYDROCARBONS; MOLECULAR DYNAMICS; NICKEL; NICKEL ALLOYS; QUANTUM THEORY; REACTION INTERMEDIATES; REACTION RATES; SURFACE DEFECTS;

SURFACE REACTIONS;

EID: 77949815673     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9035056     Document Type: Article

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