Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes

Journal of Physical Chemistry A

Volumn 109, Issue 3, 2005, Pages 493-499

  Nielson, Kevin D ^a   Van Duin, Adri C T ^a   Oxgaard, Jonas ^a   Deng, Wei Qiao ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC CHEMISTRY; CATALYTIC FORMATION; CHEMICAL SYSTEMS; HIGH TEMPERATURE DYNAMICS;

BINDING ENERGY; CATALYSIS; COMPUTER SIMULATION; HIGH TEMPERATURE EFFECTS; QUANTUM THEORY; REACTION KINETICS; TRANSITION METALS;

CARBON NANOTUBES;

CARBON NANOTUBE; TRANSITION ELEMENT;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION;

CATALYSIS; COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NANOTUBES, CARBON; TRANSITION ELEMENTS;

EID: 13444288029     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046244d     Document Type: Article

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