- Computational Chemistry Journals
- A list of journals known to publish articles about computational chemistry, even when the main focus of the journal is not computational chemistry.
- Computational Biology and Chemistry - Publishes original papers and reviews in all areas of computational life sciences, such as nucleic acid and protein sequence research, molecular evolution, molecular genetics (functional genomics and proteomics), theory and practice of either biology-specific or chemical-biology-specific modeling, and structural biology of nucleic acids and proteins.
- Journal of Chemical Information and Modeling (JCIM) - Covers topics such as database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reaction databases.
- Journal of Chemical Theory and Computation (JCTC) - Publishes papers reporting new theories, methodology, and/or important applications in quantum chemistry, molecular dynamics, and statistical mechanics.
- Journal of Computational Chemistry - Publishes original articles on ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
- Journal of Computer Aided Chemistry - Published by the Division of Chemical Information and Computer Science, The Chemical Society of Japan.
- Journal of Computer Chemistry, Japan (JCCJ) - Published by the Society of Computer Chemistry, Japan.
- Journal of Computer-Aided Molecular Design - Publishes articles on the theory and the application of computer-based methods in the analysis and design of molecules. This includes theoretical chemistry, computational chemistry, computer and molecular graphics, molecular modeling, protein engineering, drug design, expert systems, general structure-property relationships, molecular dynamics, and chemical database development and usage.
- Journal of Molecular Graphics and Modelling - Publishes original research on the development and application of molecular modelling in the study of molecular structure, function, interactions and design, including computational chemistry, protein and polymer engineering, pharmaceutical design, structural biology and materials design.
- Journal of Molecular Modeling - Publishes articles on life science modeling (including QSAR, data mining/bioinformatics, structure and substructure search), materials modeling, new methods, and computational chemistry in an interdisciplinary manner and within very short publication times.
- Journal of Molecular Structure: THEOCHEM - Publishes research related to the theory and modelling of molecular systems, including electronic structure, ab initio and semiempirical; graphical approaches to structure and properties; molecular modelling; reaction dynamics and scattering; spectroscopic and experimental studies that test and evaluate theories and models; statistical mechanics; and unique computational techniques.
- Journal of Theoretical and Computational Chemistry (JTCC) - Covers the development of fundamental theoretical methodology and computational algorithms to extensive numerical applications to specific scientific problems ranging from gas-phase to condensed phase, and to biological systems.
- Molecular Simulation - Covers all aspects of research related to, or of importance to, molecular modelling and simulation (including informatics, theoretical and experimental work).
- Tetrahedron Computer Methodology - Journal that ran from 1988 to 1990 and was a pioneer in electronic publishing in chemistry. It published articles about the application of computers to chemistry, with some emphasis on what later became known as chemoinformatics.
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) - Publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling.
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