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. At the editors’ discretion, experimental validation may not be required in case of computational work utilizing higher levels of quantum mechanical theory (e.g., ab initio and/or density functional theory) firmly rooted in previous experiments. 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:
- Recent Advances in Computer-Aided Drug Design and Drug Discovery (Deadline: 31 December 2025)
- Computational Insights into Protein Engineering and Molecular Design (Deadline: 31 December 2025)
- Molecular Dynamics for Chemical Reactions (Deadline: 31 December 2025)
- Advances in Density Functional Theory (DFT) Calculation (Deadline: 31 December 2025)
- Computational Approaches in Drug Discovery and Design, 2nd Edition (Deadline: 31 January 2026)
- Molecular Modeling: Advancements and Applications, 3rd Edition (Deadline: 28 February 2026)
- Density Functional Theory: From Fundamentals to Applications (Deadline: 28 February 2026)
- Molecular Magnetic Response and Aromaticity (Deadline: 28 February 2026)
- Density Functional Theory (DFT): From Conceptual Developments to Practical Applications (Deadline: 15 March 2026)
- In Silico Methods Applied in Drug and Pesticide Discovery, 3rd Edition (Deadline: 31 March 2026)
- Understanding the Structure and Properties of Adaptable Solvents via Computational Methods and Their Application (Deadline: 31 March 2026)
- Quantum Chemical Calculations of Molecular Reaction Processes, 2nd Edition (Deadline: 31 March 2026)
- Computational and Theoretical Insights on Molecular Structure, Solvation, Interactions and New Materials Design, 2nd Edition (Deadline: 30 April 2026)
- Computational and Experimental Research on Materials for Environmental Applications (Deadline: 30 April 2026)
- Molecular Dynamics Simulations: Applications and Advances (Deadline: 30 April 2026)
- Advances in Computational Spectroscopy, 2nd Edition (Deadline: 30 April 2026)
- QSAR and QSPR: Recent Developments and Applications, 5th Edition (Deadline: 1 May 2026)
- Computational Chemistry Approach for Materials Design (Deadline: 30 May 2026)
- Selectivity and Theoretical Studies of Cycloaddition Reactions (Deadline: 31 May 2026)
- Computational Approaches in Antimicrobial and Antiviral Drug Discovery: Deciphering Drug Binding and Molecular Mechanisms (Deadline: 31 May 2026)
- Organic Molecules: Molecular Structure, Photochemical Properties, and Computational Studies (Deadline: 30 June 2026)
- Computational Analysis of Protein and Nucleic Acid Structures, Interactions, and Functions (Deadline: 30 June 2026)
- Ab Initio Multireference Quantum Chemical Investigations of Molecules: Chemical Bonding, Spectroscopy, and Beyond (Deadline: 30 June 2026)
- Development of Computational Approaches in Chemical Biology (Deadline: 31 July 2026)
- Kinetic and Mechanistic Studies on Multifunctional Antioxidants (Deadline: 31 July 2026)
- Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics, 4th Edition (Deadline: 16 September 2026)
- Computational and Integrated Strategies for Natural-Product-Derived Antimicrobials (Deadline: 30 September 2026)
- Computational Approaches for Drug and Protein Design (Deadline: 31 October 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:
