Extending nudged elastic band method to reaction pathways involving multiple spin states-Reference-Cited by-同舟云学术

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Extending nudged elastic band method to reaction pathways involving multiple spin states

Published:2020-10-07 Issue:13 Volume:153 Page:134114
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Zhao Liming¹,Watanabe K-jiro¹,Nakatani Naoki²^ORCID,Nakayama Akira³^ORCID,Xu Xin⁴^ORCID,Hasegawa Jun-ya¹^ORCID

Affiliation:

1. Institute for Catalysis, Hokkaido University, N21 W10 Kita-ku, Sapporo 001-0021, Hokkaido, Japan

2. Graduate School of Science and Engineering, Tokyo Metropolitan University, Minami-Osawa 1-1, Tokyo 192-0397, Japan

3. Department of Chemical System Engineering, The University of Tokyo, Tokyo 113-8656, Japan

4. Department of Chemistry, Fudan University, Shanghai 200433, China

Funder

Japan Society for the Promotion of Science

China Scholarship Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0021923

Reference57 articles.

1. Conical intersections as a mechanistic feature of organic photochemistry

2. Diabolical conical intersections

3. Current Issues in Nonadiabatic Chemistry

4. Conical Intersections: Diabolical and Often Misunderstood

5. Conical Intersections: The New Conventional Wisdom

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1. Nudged elastic band calculations of the (4H)SiX hydrogarnet type defect in Mg2SiO4 forsterite;American Mineralogist: Journal of Earth and Planetary Materials;2023-05-01

2. Improved Elastic Image Pair Method for Finding Transition States;Journal of Chemical Theory and Computation;2023-03-28

3. Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives;Journal of Chemical Theory and Computation;2022-06-30

4. Single-stage direct Langevin dynamic simulations of transitions over arbitrarily high energy barriers: Concept of energy-dependent temperature;Physical Review B;2021-12-07

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