Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

Journal of Chemical Physics

Volumn 143, Issue 9, 2015, Pages

  Habershon, Scott ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CHEMICAL REACTIONS; DISSOCIATION; ETHYLENE; GRAPH THEORY; GRAPHIC METHODS; HAMILTONIANS; HYDROFORMYLATION; MOLECULAR DYNAMICS; POINT CONTACTS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION INTERMEDIATES;

AUTOMATED GENERATION; CATALYTIC MECHANISMS; COMPUTATIONAL APPROACH; COMPUTATIONAL CHALLENGES; DENSITY FUNCTIONAL TIGHT BINDINGS; DISSOCIATION PATHWAYS; MOLECULAR DISSOCIATION; SECONDARY REACTIONS;

REACTION KINETICS;

EID: 84940987613     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4929992     Document Type: Article

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