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WIREs Comput Mol Sci
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Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

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Abstract This article provides an overview on an automated reaction path search method called artificial force induced reaction (AFIR). The AFIR method induces various chemical transformations by applying force between pairs of fragments in a system. By pushing fragments from their various mutual orientations or by applying force between various fragment pairs using the AFIR method, many reaction paths can be explored systematically. In this article, the basic ideas and several different implementations are introduced first. Then, its thoroughness in the automated reaction path search is discussed with its applications to two small molecules. In the later part, its versatility is shown with discussing some previous application examples to organic reaction, organometallic catalysis, photoreaction, surface reaction, phase transition, and enzyme reaction. In addition, an attempt of predicting an idea of new synthesis method from scratch on the basis of the concept quantum chemistry‐aided retrosynthetic analysis (QCaRA) is presented, where the AFIR method was used as a reaction path search engine in QCaRA. Finally, future outlook and a comment on the GRRM program in which the AFIR method is available are given. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
(a) The initial structure used in the with‐CNT simulation, (b) the initial structure used in the without‐CNT simulation, (c) a reaction path network obtained by the SC‐AFIR search starting from the structure in (a), (d) the annealing time dependence of the growth of the number of sp2 bonds in the with‐CNT simulation done using the reaction path network in (c), and (e) the annealing time dependence of the growth of the number of sp2 bonds in the without‐CNT simulation done using a reaction path network obtained by the SC‐AFIR search starting from the structure in (b). (Figure adapted with permission from Ref. 76. Copyright 2019 American Chemical Society)
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A reaction path network for CO oxidation on a Pt(111) surface. Nodes correspond to local minima, and edges represent the connection through the paths. (Figure adapted with permission from Ref. 75. Copyright 2019 Royal Society of Chemistry)
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The most stable 15 among the 274 structures generated by the periodic SC‐AFIR search. (Figure adapted with permission from Ref. 70. Copyright 2017 American Physical Society)
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A reaction path network for Wöhler's urea synthesis with two water molecules (NH4+ + OCN + 2H2O) generated by the SC‐AFIR search.32 Nodes correspond to EQs, and edges represent the connections through paths. Some important EQs and bottleneck TSs are also presented
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Non‐dissociated EQ structures on the PES of C3H4 at the B3LYP/6‐31G level33
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(a) A schematic illustration of the flow of the discovery of a new synthetic method of a difluoroglycine derivative starting from an initial idea generated by QCaRA/AFIR and (b) the actual synthetic method discovered through the flow in (a). (Figure adapted with permission from Ref. 78. Copyright 2020 Royal Society of Chemistry)
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(a) A schematic illustration of the MSM method. (b) an experimentally proposed reaction mechanism of LDH, (c) an energy profile along the minimum energy path for the pyruvate to L‐lactate chemical transformation obtained by combined AFIR and MSM methods, and (d) the variation of weights of the 12 MM structures along the path in (c). (Figure adapted with permissions from Refs. 68 and 69. Copyright 2017 John Wiley and Sons and copyright 2019 American Chemical Society)
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The T1 potential profile in the Franck–Condon region of benzene crystal. The crossing marks represent energy levels of S0/T1‐MESXs. (Figure adapted with permission from Ref. 71. Copyright 2018 American Institute of Physics)
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Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Structure and Mechanism > Reaction Mechanisms and Catalysis

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