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

Satoshi Maeda; Yu Harabuchi; Makito Takagi; Tetsuya Taketsugu; Keiji Morokuma

doi:10.1002/tcr.201600043

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

The Chemical Record ◽

10.1002/tcr.201600043 ◽

2016 ◽

Vol 16 (5) ◽

pp. 2232-2248 ◽

Cited By ~ 66

Author(s):

Satoshi Maeda ◽

Yu Harabuchi ◽

Makito Takagi ◽

Tetsuya Taketsugu ◽

Keiji Morokuma

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Energy Surfaces ◽

Induced Reaction

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Exploration of Carbon Allotropes with Four-membered Ring Structures on Quantum Chemical Potential Energy Surfaces

Journal of Computational Chemistry ◽

10.1002/jcc.25556 ◽

2018 ◽

Vol 40 (1) ◽

pp. 14-28 ◽

Cited By ~ 3

Author(s):

Koichi Ohno ◽

Hiroko Satoh ◽

Takeaki Iwamoto ◽

Hiroaki Tokoyama ◽

Hideo Yamakado

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Membered Ring ◽

Carbon Allotropes ◽

Ring Structures ◽

Energy Surfaces

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Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20140189 ◽

2014 ◽

Vol 87 (12) ◽

pp. 1315-1334 ◽

Cited By ~ 19

Author(s):

Satoshi Maeda ◽

Tetsuya Taketsugu ◽

Keiji Morokuma ◽

Koichi Ohno

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Energy Surfaces

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Quantum chemical potential energy surfaces for HXeCl

Chemical Physics ◽

10.1016/s0301-0104(99)00144-5 ◽

1999 ◽

Vol 244 (1) ◽

pp. 25-34 ◽

Cited By ~ 11

Author(s):

Max Johansson ◽

Matti Hotokka ◽

Mika Pettersson ◽

Markku Räsänen

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Potential ◽

Energy Surfaces

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A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Peroxidase Compound I Model

Journal of the American Chemical Society ◽

10.1021/ja992457i ◽

1999 ◽

Vol 121 (51) ◽

pp. 12154-12160 ◽

Cited By ~ 45

Author(s):

Torgil Vangberg ◽

Abhik Ghosh

Keyword(s):

Chemical Analysis ◽

Potential Energy ◽

First Principles ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Compound I ◽

Quantum Chemical Analysis ◽

Energy Surfaces

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Quantum-chemical study of the photoisomerization and photocyclization reactions of styrylquinolines: Potential energy surfaces

High Energy Chemistry ◽

10.1134/s0018143910060044 ◽

2010 ◽

Vol 44 (6) ◽

pp. 472-481 ◽

Cited By ~ 5

Author(s):

I. V. Oshkin ◽

M. F. Budyka

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Quantum Chemical Study ◽

Chemical Study ◽

Energy Surfaces

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Quantum Chemical Methods for Calculating Potential Energy Surfaces

Quantum Chemistry of Organic Compounds ◽

10.1007/978-3-642-75679-5_2 ◽

1990 ◽

pp. 61-87

Author(s):

Vladimir I. Minkin ◽

Boris Ya. Simkin ◽

Ruslan M. Minyaev

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Chemical Methods ◽

Quantum Chemical Methods ◽

Energy Surfaces

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Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces

New Theoretical Concepts for Understanding Organic Reactions ◽

10.1007/978-94-009-2313-3_3 ◽

1989 ◽

pp. 55-76 ◽

Cited By ~ 8

Author(s):

Paul G. Mezey

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Design ◽

Reaction Topology ◽

Energy Surfaces

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Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2011.0096 ◽

2011 ◽

Vol 225 (5) ◽

pp. 525-539 ◽

Cited By ~ 1

Author(s):

Stefan Knippenberg ◽

Maksim Kunitski ◽

Andreas Dreuw

Keyword(s):

Excited State ◽

Potential Energy ◽

Large Amplitude ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Large Amplitude Motions ◽

State Potential ◽

Energy Surfaces

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Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/b613638a ◽

2007 ◽

Vol 9 (17) ◽

pp. 2121 ◽

Cited By ~ 12

Author(s):

Rosa Becerra ◽

Ian W. Carpenter ◽

Mark S. Gordon ◽

Luke Roskop ◽

Robin Walsh

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Rate Constants ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Absolute Rate ◽

Temperature Dependences ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Energy Surfaces

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Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the??(1A?),�(3A?), and�(1A?) states of CHCl and CFCl

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:3<297::aid-qua1>3.0.co;2-v ◽

2000 ◽

Vol 76 (3) ◽

pp. 297-305 ◽

Cited By ~ 18

Author(s):

Karina Sendt ◽

Timothy W. Schmidt ◽

George B. Bacskay

Keyword(s):

Potential Energy ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Vibrational Frequencies ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Energy Surfaces

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