論文

査読有り
2018年2月

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Satoshi Maeda
  • ,
  • Yu Harabuchi
  • ,
  • Makito Takagi
  • ,
  • Kenichiro Saita
  • ,
  • Kimichi Suzuki
  • ,
  • Tomoya Ichino
  • ,
  • Yosuke Sumiya
  • ,
  • Kanami Sugiyama
  • ,
  • Yuriko Ono

39
4
開始ページ
233
終了ページ
250
記述言語
英語
掲載種別
DOI
10.1002/jcc.25106
出版者・発行元
WILEY

This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometrical deformations in a system by pushing or pulling fragments defined in the system by an artificial force. In GRRM17, three different algorithms, that is, multicomponent algorithm (MC-AFIR), single-component algorithm (SC-AFIR), and double-sphere algorithm (DS-AFIR), are available, where the MC-AFIR was the only algorithm which has been available in the previous 2014 version. The MC-AFIR does automated sampling of reaction pathways between two or more reactant molecules. The SC-AFIR performs automated generation of global or semiglobal reaction path network. The DS-AFIR finds a single path between given two structures. Exploration of minimum energy structures within the hypersurface in which two different electronic states degenerate, and an interface with the quantum mechanics/molecular mechanics method, are also described. A code termed SAFIRE will also be available, as a visualization software for complicated reaction path networks. (c) 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

リンク情報
DOI
https://doi.org/10.1002/jcc.25106
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000417850400004&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-85033771412&partnerID=MN8TOARS
URL
http://orcid.org/0000-0002-4080-5036
ID情報
  • DOI : 10.1002/jcc.25106
  • ISSN : 0192-8651
  • eISSN : 1096-987X
  • ORCIDのPut Code : 44079109
  • SCOPUS ID : 85033771412
  • Web of Science ID : WOS:000417850400004

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