2024-03-29T00:53:07Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/672402022-11-17T02:08:08Zhdl_2115_20039hdl_2115_116Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy SurfacesMaeda, SatoshiHarabuchi, YuTakagi, MakitoTaketsugu, TetsuyaMorokuma, Keijiartificial force induced reaction (AFIR)conical intersectionsintrinsic reaction coordinatepotential energy surfacetransition states430In 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.Wiley-BlackwellJournal Articleapplication/pdfhttp://hdl.handle.net/2115/67240https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/67240/1/Maeda_ChemRec_MS_6427.pdf1527-8999Chemical record165223222482016-10enginfo:pmid/27258568info:doi/10.1002/tcr.201600043This 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.author