Computational and Theoretical Chemistry
A section of Molecules (ISSN 1420-3049).
Section Information
The Computational and Theoretical Chemistry Section of the open access journal, Molecules (ISSN 1420-3049) publishes original research and review articles on the application and development of computational and theoretical chemistry. These fields have established themselves as a critical tool in elucidating many chemical phenomena, reactions, and properties, in particular those that are at or beyond the limits of other current approaches. Coupled with the ever-increasing power of computers, the ongoing development in these fields helps realises their potential by greatly expanding their utility and applicability. Indeed, it is now possible to reliably and accurately examine the properties and reactions of chemical systems ranging in size from a single atom to large molecular complexes such as protein-protein complexes and cell membranes. However, with this increased scope, as well as to meet future challenges, also comes the need for the development of new methods and an understanding of their application to solve key challenges in chemistry and related fields.
This section invites and publishes original contributions, reviews and articles, that include but not limited to the:
- application of computational chemistry that provides new and significant physical insights into important phenomena and problems in gas-phase ion chemistry, astrochemistry, materials, organic, inorganic, catalysis, enzymology, lipids and biomembranes, etc.
- development of new theoretical methods and approaches;
- computational method development.
Manuscripts that mainly describe computational studies need to be accompanied by experimental validation. For QSAR or molecular docking modeling, a sufficient number of new compounds should be included and discussed. Molecular docking or other modeling methods that lead to predictions of bioactivity or other properties of interest must be accompanied by experimental data that demonstrate the reasonableness of the computation. As with chemical and biological methods, authors should present sufficient information to allow computational methods to be reproduced and tested in other laboratories.
Editorial Board
Topical Advisory Panel
Special Issues
Following special issues within this section are currently open for submissions:
- Chemical Intelligence in the Age of Artificial Intelligence (Deadline: 31 May 2025)
- Computational Approaches in Drug Discovery and Design (Deadline: 31 May 2025)
- Computational Chemistry Insights into Molecular Interactions (Deadline: 31 May 2025)
- Advances in Density Functional Theory (DFT) Calculation (Deadline: 30 June 2025)
- Molecular Electron Density Theory (MEDT) and Organic Chemistry Reactivity—in Honor of the Great Contributions of Prof. Dr. Luis R. Domingo (Deadline: 30 June 2025)
- Molecular Modeling: Advancements and Applications, 3rd Edition (Deadline: 30 June 2025)
- Computational Insights into Protein Engineering and Molecular Design (Deadline: 30 June 2025)
- Recent Advances in Computer-Aided Drug Design and Drug Discovery (Deadline: 30 June 2025)
- Computational Study of Planar Clusters and Materials (Deadline: 31 July 2025)
- Macrocyclic Cage Molecules and Substances of Chemical/Pharmacological Interest (Deadline: 31 July 2025)
- Advances in the Theoretical and Computational Chemistry (Deadline: 31 August 2025)
- Advances in Molecular Modeling in Chemistry, 2nd Edition (Deadline: 31 August 2025)
- Density Functional Theory: From Fundamentals to Applications (Deadline: 30 September 2025)
- Computational Chemical Biology: Recent Advances and Future Trends (Deadline: 30 September 2025)
- Advances in Computational Spectroscopy, 2nd Edition (Deadline: 30 September 2025)
- Fundamental Aspects of Chemical Bonding—2nd Edition (Deadline: 31 October 2025)
- Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics, 4th Edition (Deadline: 30 November 2025)
- Molecular Dynamics for Chemical Reactions (Deadline: 31 December 2025)
- Ab Initio Multireference Quantum Chemical Investigations of Molecules: Chemical Bonding, Spectroscopy, and Beyond (Deadline: 31 December 2025)
- Computational Chemistry Approach for Materials Design (Deadline: 31 December 2025)
- Advances in Chemical Research on Biomarkers, Drugs of Abuse, Medicines, and Computational Approaches (Deadline: 31 January 2026)
- In Silico Methods Applied in Drug and Pesticide Discovery, 3rd Edition (Deadline: 31 March 2026)
- 30th Anniversary of Molecules—Recent Advances in Computational and Theoretical Chemistry (Deadline: 30 November 2026)
Topical Collection
Following topical collection within this section is currently open for submissions:
