Ab initio direct molecular dynamics simulations and QM/MM computations in search of organic reaction mechanisms

Bulletin of the Chemical Society of Japan

Volumn 75, Issue 12, 2002, Pages 2555-2569

  Yamataka, Hiroshi ^a   Aida, Misako ^b  

^a OSAKA UNIVERSITY   (Japan)

^b HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; COMPUTER SIMULATION; POTENTIAL ENERGY; PROTONS; SURFACES;

MECHANISTIC STUDIES;

ORGANIC COMPOUNDS;

AB INITIO CALCULATION; ARTICLE; ENERGY; HYDROGEN BOND; MOLECULAR DYNAMICS; PROTON TRANSPORT; REACTION ANALYSIS; SIMULATION; THEORETICAL MODEL;

EID: 0036969860     PISSN: 00092673     EISSN: None     Source Type: Journal    
DOI: 10.1246/bcsj.75.2555     Document Type: Article

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