Journals that regularly publish computational chemistry articles:

(Disclaimer: Impact Factors (IF) are based on JCR 2023 data and change annually. They are just one metric for journal evaluation.)

Publisher Journal Name IF (JCR 2023)
ACS Journal of Chemical Theory and Computation 5.7
Journal of Chemical Information and Modeling 5.7
Journal of Physical Chemistry Letters 4.9
Journal of Physical Chemistry C 3.3
Journal of Physical Chemistry B 2.8
Journal of Physical Chemistry A 2.7
Journal of Chemical & Engineering Data 2.0
Wiley Wiley Interdisciplinary Reviews: Computational Molecular Science 16.8
Journal of Computational Chemistry 3.4
Advanced Theory and Simulations 2.9
ChemPhysChem 2.3
International Journal of Quantum Chemistry 2.3
Journal of Physical Organic Chemistry 1.9
Elsevier Applied Surface Science 6.3
Journal of Molecular Structure 4.0
Molecular Catalysis 3.9
Computational Materials Science 3.1
Computational and Theoretical Chemistry 3.0
Chemical Physics Letters 2.8
Journal of Molecular Graphics and Modelling 2.7
Chemical Physics 2.0
Taylor & Francis International Reviews in Physical Chemistry 2.5
Molecular Simulation 1.9
Molecular Physics 1.6
Springer Journal of Computer-Aided Molecular Design 3.0
Structural Chemistry 2.1
Journal of Molecular Modeling 2.1
Theoretical Chemistry Accounts 1.6
AIP Journal of Chemical Physics 3.1
RSC Physical Chemistry Chemical Physics (PCCP) 2.9