Dynamics-driven reaction pathway in an intramolecular rearrangement

Science

Volumn 299, Issue 5612, 2003, Pages 1555-1557

  Ammal, Salai Cheettu ^a   Yamataka, Hiroshi ^a   Aida, Misako ^b   Dupuis, Michel ^c  

^a OSAKA UNIVERSITY   (Japan)

^b HIROSHIMA UNIVERSITY   (Japan)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHEMICAL REACTIONS; COMPUTER SIMULATION; KINETIC ENERGY;

ENERGY PATHWAYS;

MOLECULAR DYNAMICS;

CARBON; METHANOL; OXYGEN;

CHEMICAL REACTION; MOLECULAR ANALYSIS;

ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; DISSOCIATION; DYNAMICS; ENERGY; MOLECULAR DYNAMICS; ORGANIC CHEMISTRY; PINACOL REARRANGEMENT; PRIORITY JOURNAL; REACTION ANALYSIS; SIMULATION; STRUCTURE ANALYSIS;

EID: 0037423841     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1079491     Document Type: Article

References (16)

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16. The calculations were carried out in part at the Research Center for Computational Science, Okazaki National Research Institute. Supported in part by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science, and Technology of Japan, and by a grant from Asahi Glass Foundation, S.C.A. thanks the Japan Society for the Promotion of Science for a fellowship. M.D. was supported by the U.S. Department of Energy's Office of Biological and Environmental Research, and the Office of Basic Energy Sciences, Chemical Physics Program. The Pacific Northwest National Laboratory is a multiprogram national laboratory operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DEAC06-76RLO 1830.