Reactive bond-order simulations using both spatial and temporal approaches to parallelism

Structural Chemistry

Volumn 15, Issue 5, 2004, Pages 479-486

  Stuart, Steven J ^a   Li, Yang ^a   Kum, Oyeon ^a   Mintmire, J W ^b   Voter, Arthur F ^c  

^a CLEMSON UNIVERSITY   (United States)

^b OKLAHOMA STATE UNIVERSITY   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

bond order potential; Parallel molecular dynamics; parallel replica dynamics; pyrolysis

Indexed keywords

HEXADECANE;

ACCURACY; ALGORITHM; ARTICLE; ATOM; COVALENT BOND; DECOMPOSITION; EMPIRICISM; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PYROLYSIS; REACTION ANALYSIS; TEMPERATURE MEASUREMENT;

EID: 4344708056     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:STUC.0000037905.54615.b0     Document Type: Article

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