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
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
Insights into the origin of bond cooperativity in non-covalent and metal–ligand systems: a DFT perspective
Samaneh Sanei Movafagh, Sadegh Salehzadeh, Yasin Gholiee
2026-12 Vol. 1266 Pages 116085
DOI: 10.1016/j.comptc.2026.116085
Cage confinement and plasma screening modulated ionization dynamics of hydrogen in a fullerene endohedral complex
Z.B. Chen, L.L. Cui, J. Xiao
2026-12 Vol. 1266 Pages 116099
DOI: 10.1016/j.comptc.2026.116099
Gas sensing performance of a Möbius surface toward industrial gases: a DFT-based study
Andleeb Rani, Jingwei Sun, Yasir Arfat et al.
2026-12 Vol. 1266 Pages 116064
DOI: 10.1016/j.comptc.2026.116064
Improving the oxygen reduction activity of N-coordinated single Mn site through selective O doping
Mengjiao Wu, Lei Li, Shao qiang Wei et al.
2026-12 Vol. 1266 Pages 116049
DOI: 10.1016/j.comptc.2026.116049
Machine learning with system-disjoint nested cross-validation for DES viscosity prediction: GFN2-xTB-derived and compositional descriptors with SHAP interpretability
Udayakumar Mani, Lavanya Priyadarshini Ramalingam, Senthilkumar Rathnasamy
2026-12 Vol. 1266 Pages 116091
DOI: 10.1016/j.comptc.2026.116091
In silico study of strong beryllium–boron bonds in (BeF–E3B)− (E = P, as) adducts
Dimpal Patgiri, Rajib Lochan Sarma, Amlan J. Kalita
2026-12 Vol. 1266 Pages 116061
DOI: 10.1016/j.comptc.2026.116061
Generation, isomerization and unimolecular kinetics of the even CₙHₙ•+ radical cations (n = 2, 4 and 6): New concerted pathways and transition state theory
K.S. Kharnaior, S. Hynniewta, S. Rynjah
2026-12 Vol. 1266 Pages 116060
DOI: 10.1016/j.comptc.2026.116060
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Printed: November 3, 2026 16:46