Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing

Detalhes bibliográficos
Autor(a) principal: Mundim, Kleber Carlos
Data de Publicação: 1995
Outros Autores: Tsallis, Constantino
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/13522
Resumo: Texto completo. Acesso restrito. p. 373-381
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spelling Mundim, Kleber CarlosTsallis, ConstantinoMundim, Kleber CarlosTsallis, Constantino2013-11-03T13:59:36Z19950020-7608http://repositorio.ufba.br/ri/handle/ri/13522v. 58Texto completo. Acesso restrito. p. 373-381On statistical-mechanical grounds, a stochastic optimization technique (generalized simulated annealing) has been recently proposed which contains both classical simulated annealing (Kirkpatrick et al., 1983) and fast simulated annealing (Szu, 1986) as particular cases. This technique can be faster than both in detecting global (and also local) minima. Its utility in quantum chemistry is here illustrated, through the use of a semiempirical quantum method, on molecules of the series CH,-R (C,H,, CH,COH, CH,OH), H,X, (H,O,, H,S,), X,Y, (N,H4, P2H4, N,F,), for double bonds (C2H4 and CH,NH), and finally for H,O,. .Submitted by Santiago Fabio (fabio.ssantiago@hotmail.com) on 2013-08-29T17:39:29Z No. of bitstreams: 1 333333333333333333.pdf: 1912227 bytes, checksum: e0d281dd03ecff351b10065bd3b4e7d0 (MD5)Approved for entry into archive by Rodrigo Meirelles (rodrigomei@ufba.br) on 2013-11-03T13:59:36Z (GMT) No. of bitstreams: 1 333333333333333333.pdf: 1912227 bytes, checksum: e0d281dd03ecff351b10065bd3b4e7d0 (MD5)Made available in DSpace on 2013-11-03T13:59:36Z (GMT). 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dc.title.pt_BR.fl_str_mv Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
dc.title.alternative.pt_BR.fl_str_mv International Journal of Quantum Chemistry
title Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
spellingShingle Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
Mundim, Kleber Carlos
title_short Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
title_full Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
title_fullStr Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
title_full_unstemmed Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
title_sort Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing
author Mundim, Kleber Carlos
author_facet Mundim, Kleber Carlos
Tsallis, Constantino
author_role author
author2 Tsallis, Constantino
author2_role author
dc.contributor.author.fl_str_mv Mundim, Kleber Carlos
Tsallis, Constantino
Mundim, Kleber Carlos
Tsallis, Constantino
description Texto completo. Acesso restrito. p. 373-381
publishDate 1995
dc.date.issued.fl_str_mv 1995
dc.date.accessioned.fl_str_mv 2013-11-03T13:59:36Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/13522
dc.identifier.issn.none.fl_str_mv 0020-7608
dc.identifier.number.pt_BR.fl_str_mv v. 58
identifier_str_mv 0020-7608
v. 58
url http://repositorio.ufba.br/ri/handle/ri/13522
dc.language.iso.fl_str_mv eng
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dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.publisher.none.fl_str_mv International Journal of Quantum Chemistry
publisher.none.fl_str_mv International Journal of Quantum Chemistry
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