HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

Files in This Item:
Maeda_ChemRec_MS_6427.pdf2.52 MBPDFView/Open
Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/67240

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)

Submitter: 前田 理

Export metadata:

OAI-PMH ( junii2 , jpcoar_1.0 )

MathJax is now OFF:


 

 - Hokkaido University