Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems

Detalhes bibliográficos
Autor(a) principal: Mundim, Kleber Carlos
Data de Publicação: 1999
Outros Autores: Ellis, D. E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/6976
Resumo: p. 199-214
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spelling Mundim, Kleber CarlosEllis, D. E.Mundim, Kleber CarlosEllis, D. E.2012-10-17T13:11:10Z2012-10-17T13:11:10Z19990103-9733http://www.repositorio.ufba.br/ri/handle/ri/6976v. 29, n. 1p. 199-214A hybrid approach is described, which combines stochastic classical molecular dynamics and rst principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.Submitted by JURANDI DE SOUZA SILVA (jssufba@hotmail.com) on 2012-10-17T13:11:10Z No. of bitstreams: 1 __www.scielo.br_pdf_bjp_v29n1_mundim.pdf: 464923 bytes, checksum: 465d3dc1ec3f03e47a8e5fa31b8e2845 (MD5)Made available in DSpace on 2012-10-17T13:11:10Z (GMT). No. of bitstreams: 1 __www.scielo.br_pdf_bjp_v29n1_mundim.pdf: 464923 bytes, checksum: 465d3dc1ec3f03e47a8e5fa31b8e2845 (MD5) Previous issue date: 1999http://dx.doi.org/10.1590/S0103-97331999000100018reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAStochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systemsBrazilian Journal of Physicsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleenginfo:eu-repo/semantics/openAccessORIGINAL__www.scielo.br_pdf_bjp_v29n1_mundim.pdf__www.scielo.br_pdf_bjp_v29n1_mundim.pdfapplication/pdf464923https://repositorio.ufba.br/bitstream/ri/6976/1/__www.scielo.br_pdf_bjp_v29n1_mundim.pdf465d3dc1ec3f03e47a8e5fa31b8e2845MD51LICENSElicense.txtlicense.txttext/plain1809https://repositorio.ufba.br/bitstream/ri/6976/2/license.txt8bb3e3eb871f5854a9ec419f68651b60MD52TEXT__www.scielo.br_pdf_bjp_v29n1_mundim.pdf.txt__www.scielo.br_pdf_bjp_v29n1_mundim.pdf.txtExtracted texttext/plain53358https://repositorio.ufba.br/bitstream/ri/6976/3/__www.scielo.br_pdf_bjp_v29n1_mundim.pdf.txta2b64dff507184b7346df85b07680120MD53ri/69762022-07-05 14:03:45.828oai:repositorio.ufba.br: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ório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:03:45Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
dc.title.alternative.pt_BR.fl_str_mv Brazilian Journal of Physics
title Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
spellingShingle Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
Mundim, Kleber Carlos
title_short Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_full Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_fullStr Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_full_unstemmed Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
title_sort Stochastic classical molecular dynamics coupled to functional density theory: applications to large molecular systems
author Mundim, Kleber Carlos
author_facet Mundim, Kleber Carlos
Ellis, D. E.
author_role author
author2 Ellis, D. E.
author2_role author
dc.contributor.author.fl_str_mv Mundim, Kleber Carlos
Ellis, D. E.
Mundim, Kleber Carlos
Ellis, D. E.
description p. 199-214
publishDate 1999
dc.date.issued.fl_str_mv 1999
dc.date.accessioned.fl_str_mv 2012-10-17T13:11:10Z
dc.date.available.fl_str_mv 2012-10-17T13:11:10Z
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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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/6976
dc.identifier.issn.none.fl_str_mv 0103-9733
dc.identifier.number.pt_BR.fl_str_mv v. 29, n. 1
identifier_str_mv 0103-9733
v. 29, n. 1
url http://www.repositorio.ufba.br/ri/handle/ri/6976
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.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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