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metadata.dc.type: | Artigo de Periódico |
Título : | Geometry Optimization and Conformational Analysis Through Generalized Simulated Annealing |
Otros títulos : | International Journal of Quantum Chemistry |
Autor : | Mundim, Kleber Carlos Tsallis, Constantino |
metadata.dc.creator: | Mundim, Kleber Carlos Tsallis, Constantino |
Resumen : | On 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,. . |
Editorial : | International Journal of Quantum Chemistry |
metadata.dc.rights: | Acesso Aberto |
URI : | http://repositorio.ufba.br/ri/handle/ri/13522 |
Fecha de publicación : | 1995 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
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333333333333333333.pdf | 1,87 MB | Adobe PDF | Visualizar/Abrir |
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