Journal Report

COMPUTATIONAL AND THEORETICAL CHEMISTRY

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Journal Information
Journal Title
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Publisher
ELSEVIER
ISSN
2210-271X
E-ISSN
1872-7999
Database
Clarivate
Domain
Physical Sciences, Social Sciences
Classification History
Year A+ A B C
2026 ✓ ✓
2025 ✓ ✓
2024 ✓ ✓
2023 ✓ ✓
2021/2022 ✓ ✓
2020 ✓ ✓
2019 ✓ ✓
2018 ✓
A journal may have more than one classification in the same year. All recorded classifications are displayed.
Recent Articles
Benchmarking geometry-based molecular representations for property prediction
Muhammad Shahzeb Ali, Shahtaj Bano
2027-1 Vol. 1267 Pages 116106
DOI: 10.1016/j.comptc.2026.116106
Synergistic effect of doping (La and Pr) and electric field on performance of gas sensor based on SnO2/SnSe2 Heterostructure toward NO2, NO, and HCN gases
Wisam K. Rhaif, Lafy F. Al-Badry
2027-1 Vol. 1267 Pages 116137
DOI: 10.1016/j.comptc.2026.116137
Conformational and Tautomeric Effects on the Excited-states of Sulfonated Azo Dyes
Rodrigo A. Mendes, Victor A.S. da Mata, Ismael A. Elayan et al.
2027-1 Vol. 1267 Pages 116111
DOI: 10.1016/j.comptc.2026.116111
Trinuclear Cu3/Zn3 cluster-modified g-CN monolayers for Lithium-ion battery thermal runaway gas sensing: A first-principles investigation
Xianjin Zhang, Xin Zhang
2027-1 Vol. 1267 Pages 116131
DOI: 10.1016/j.comptc.2026.116131
New descriptors for characterization of molecular orbitals developed using the second-moment tensor
M. Kyrpa, V. Ivanov, L. Adamowicz
2027-1 Vol. 1267 Pages 116119
DOI: 10.1016/j.comptc.2026.116119
Activation-triggered release of treosulfan metabolites from C20 fullerene: DFT investigation in gas and aqueous phases
Mahnaz Asadi, Leila Mahdavian, Seyed Hosein Ghorbani
2027-1 Vol. 1267 Pages 116120
DOI: 10.1016/j.comptc.2026.116120
Structural properties synergy of functional TlXF3 (X = Zn, Cd, and Hg) fluoro-perovskites for optoelectronic and photovoltaic applications: a first-principles insight
Syed Mansoor Ali, Aziz A. Aziz, Omar M. Aldossary
2027-1 Vol. 1267 Pages 116116
DOI: 10.1016/j.comptc.2026.116116
Dopant-driven electronic reconstruction of Na2CS3 cathode for room-temperature sodium-sulfur batteries
Ankita Pandey, Priyanshu Srivastava, Abhishek Kumar Gupta
2026-12 Vol. 1266 Pages 116039
DOI: 10.1016/j.comptc.2026.116039
Defect-engineered TiS₂ monolayers for HCN detection, capture and suppression: a first-principles study of anisotropic chemisorption and magnetic modulation
Srijita Chakraborty, Ramesh Mamindla, Manish K. Niranjan
2026-12 Vol. 1266 Pages 116077
DOI: 10.1016/j.comptc.2026.116077
DFT modeling of the spectroscopic and electronic properties of Lindqvist-type polyoxomolybdates and polyoxotungstates
Jesús Núñez, Gustavo Liendo-Polanco, Jesús Lezama et al.
2026-12 Vol. 1266 Pages 116086
DOI: 10.1016/j.comptc.2026.116086
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Printed: November 9, 2026 11:09