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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
Title: | Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces |
Authors: | Maeda, Satoshi Browse this author →KAKEN DB | Harabuchi, Yu Browse this author | Takagi, Makito Browse this author | Taketsugu, Tetsuya Browse this author | Morokuma, Keiji Browse this author |
Keywords: | artificial force induced reaction (AFIR) | conical intersections | intrinsic reaction coordinate | potential energy surface | transition states |
Issue Date: | Oct-2016 |
Publisher: | Wiley-Blackwell |
Journal Title: | Chemical record |
Volume: | 16 |
Issue: | 5 |
Start Page: | 2232 |
End Page: | 2248 |
Publisher DOI: | 10.1002/tcr.201600043 |
PMID: | 27258568 |
Abstract: | In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path search methods developed by the authors, and has been applied extensively to a variety of chemical reactions, such as organocatalysis, organometallic catalysis, and photoreactions. There are two modes in the AFIR method, i.e., a multicomponent mode and a single-component mode. The former has been applied to bimolecular and multicomponent reactions and the latter to unimolecular isomerization and dissociation reactions. Five numerical examples are presented for an Aldol reaction, a Claisen rearrangement, a Co-catalyzed hydroformylation, a fullerene structure search, and a nonradiative decay path search in an electronically excited naphthalene molecule. Finally, possible applications of the AFIR method are discussed. |
Rights: | This is the peer reviewed version of the following article: Maeda, S., Harabuchi, Y., Takagi, M., Taketsugu, T. and Morokuma, K. (2016), Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces. The Chemical Record, 16: 2232–2248, which has been published in final form at doi:10.1002/tcr.201600043. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. |
Type: | article (author version) |
URI: | http://hdl.handle.net/2115/67240 |
Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 前田 理
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