Journal of Computer Chemistry, Japan

Journal of Computer Chemistry, Japan

Published by Society of Computer Chemistry, Japan

1,136 registered articles
(updated on June 09, 2026)

Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767

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2026 Volume 25 Issue 1

Construction of a Perovskite Band Gap Prediction Model Using CGCNN Input Analysis and Unique Structural Parameters Saho KOBAYASHI-KAJIKAWA, Masanori KANEKO, Takahito NAKAJIMA, Koichi YAMASHITA, Azusa MURAOKA
Electronic Analysis of Intermolecular Interactions in Hexose Crystals Tomoko TAKASHITA, Ryunosuke TAKATA, Mizuki AOE, Kei TAKESHITA, Tomohiko ISHII
Development of the Negative Fragmentation Approach for the Quantitative Quantum-Chemical Evaluation of Noncovalent Interactions Yu TAKANO, Yusuke KANEMATSU, Yuichiro ODA, Hiroko X. KONDO, Haruki NAKAMURA
A Web-Based User Interface for Efficient Construction and Editing of Slab Models for First-Principles Solid-State Calculations Akifumi SEKIHARA, Hidenobu SHIROISHI

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Most viewed articles (May 2026)

1

Visualization of Orbitals (12) ― Carbon sp³, sp² and sp Hybrid Orbitals

Released on J-STAGE: August 21, 2023 | Volume 22 Issue 1 Pages A2-A7

Sumio TOKITA

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2

Visualization of Orbitals (11) ― Formation of Molecular Orbitals from the Interference of Atomic Orbitals

Released on J-STAGE: September 15, 2021 | Volume 20 Issue 2 Pages A20-A25

Sumio TOKITA

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3

First-Principles Calculation Study on Solid Electrolyte Interphase (SEI) in Lithium Ion Battery

Released on J-STAGE: February 20, 2019 | Volume 18 Issue 1 Pages 18-28

Yoshitaka TATEYAMA

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4

Anion Intercalation and Selectivity in NiFe LDH: Insights from Neural Network-Enhanced Molecular Dynamics

Released on J-STAGE: April 12, 2025 | Volume 24 Issue 1 Pages 20-26

Tien Quang NGUYEN, Susan Meñez ASPERA, Yingjie CHEN, Kaoru HISAMA, Michihisa KOYAMA

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First Calculation of Q-e Values of Polymer Radicals

Released on J-STAGE: May 08, 2024 | Volume 23 Issue 1 Pages A9-A14

Susumu KAWAUCHI

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