Journal of Computer Aided Chemistry

Journal of Computer Aided Chemistry

Published by Division of Chemical Information and Computer Sciences The Chemical Society of Japan

194 registered articles
(updated on October 21, 2025)

Online ISSN : 1345-8647
ISSN-L : 1345-8647

JOURNAL PEER REVIEWED FREE ACCESS

Formation of machine learning models of high-refractive index organic materials through high-throughput quantum chemical calculations Hajime Mori, Asami Yoshii, Munenori Yamashita

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Most viewed articles (September 2025)

1

Solvatochromism of 4-(diethylamino)-4’-nitroazobenzene: explanation based on CNDO/S calculation results

Released on J-STAGE: December 15, 2021 | Volume 22 Pages 8-16

Tomoya Takada, Hiroto Tachikawa
2

Theoretical Study on the 1:1 Solvation of Triethylphosphine Oxide with the Solvent Molecule -Correlation between Empirical Solvent Parameter AN Based on 31P NMR Chemical Shift and MO Calculations -

Released on J-STAGE: May 10, 2007 | Volume 8 Pages 59-68

Yuriko Abe, Chihiro Kusakabe, Izumi Nakao, Yumi Tanaka, Shinichi Yamabe
2

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Automatic Drawing of Orbital Correlation Diagrams. A Computational Tool for Electronic-Structure Informatics

Released on J-STAGE: December 26, 2019 | Volume 20 Pages 56-64

Manabu Sugimoto, Takafumi Inoue
4

Theoretical Study on Reaction Mechanism of Curing Reaction of Epoxy-Imidazole Resin

Released on J-STAGE: February 17, 2024 | Volume 23 Pages 35-42

Ryusuke Mitani, Hidetoshi Yamamoto, Michinori Sumimoto
5

An Attempt Method for Developing New Synthetic Routes by Fusing Computational Chemistry and Chemoinformatics:

Released on J-STAGE: January 18, 2007 | Volume 8 Pages 12-18

Kenzi Hori, Hirotaka Sadatomi, Katsuhiko Okano, Michinori Sumimoto, Atsuo Miyamoto, Saori Hayashi, Hidetoshi Yamamoto

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