title: Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms.
abstract: Nowadays, computational studies are very important for the elucidation of reaction mechanisms and selectivity of complex reactions. However, traditional computational methods usually require an estimated reaction path, mainly driven by limited experimental implications, intuition, and assumptions of stationary points. However, the artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy can be used for unbiased and automatic reaction path searches for complex reactions. In this account, we highlight applications of the AFIR method to a variety of reactions (organic, organometallic, enzymatic, and photochemical) of complex molecular systems. In addition, the AFIR method has been successfully used to rationalise the origin of stereo- and regioselectivity. The AFIR method can be applied from small to large molecular systems, and will be a very useful tool for the study of complex molecular problems in many areas of chemistry, biology, and material sciences.
authors: Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan.
authors: W M C
authors: WM
authors: Sameera
authors: Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan.
authors: Akhilesh
authors: A
authors: Kumar Sharma
authors: Department of Chemistry, Hokkaido University, Sapporo, 060-0810, Japan.
authors: Satoshi
authors: S
authors: Maeda
authors: Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan. morokuma@fukui.kyoto-u.ac.jp.
authors: Keiji
authors: K
authors: Morokuma
keywords: computational chemistry; density functional theory; heterogeneous catalysis; reaction mechanisms; reactive intermediates