Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3 CNO3-Reference-Cited by-同舟云学术

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Global exploration of isomers and isomerization channels on the quantum chemical potential energy surface of H3 CNO3

Published:2017-01-19 Issue:10 Volume:38 Page:669-687
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Ohno Koichi¹²^ORCID,Kishimoto Naoki²,Iwamoto Takeaki²,Satoh Hiroko¹³⁴

Affiliation:

1. Institute for Quantum Chemical Exploration, Kaigan 3-9-15; Minato-ku Tokyo 108-0022 Japan

2. Department of Chemistry; Graduate School of Science, Tohoku University, Aramaki Aza-Aoba 6-3, Aoba-ku; Sendai Miyagi 980-8577 Japan

3. Department of Chemistry; University of Zurich; Zurich 8057 Switzerland

4. Research Organization of Information and Systems (ROIS); Tokyo 105-0001 Japan

Funder

Japan Society for the Promotion of Science (Grant-in-Aid for Challenging Exploratory Research)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference43 articles.

1. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

2. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

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