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; and
- computational method development.
Editorial Board
Topical Advisory Panel
Special Issues
Following special issues within this section are currently open for submissions:
- Advances in Density Functional Theory (DFT) Calculation (Deadline: 31 October 2023)
- Computational and Theoretical Studies on Isomeric Organic Compounds (Deadline: 31 October 2023)
- From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential II (Deadline: 1 November 2023)
- Applications of Density Functional Theory in Crystalline Materials (Deadline: 13 November 2023)
- Advances in Computational Chemistry for Drug Design, Discovery and Screening (Deadline: 15 November 2023)
- Recent Advances in Molecular Computational Chemistry (Deadline: 30 November 2023)
- Computational Chemistry for Material Research (Deadline: 30 November 2023)
- Artificial Intelligence in Drug Design: Opportunities and Challenges (Deadline: 1 December 2023)
- Computational Materials Chemistry: Methods and Applications (Deadline: 15 December 2023)
- Computational Drug Discovery: Methods and Applications (Deadline: 31 December 2023)
- Advances in Molecular Dynamics and Molecular Modeling (Deadline: 31 December 2023)
- Multiconfigurational and DFT Methods Applied to Chemical Systems (Deadline: 31 December 2023)
- Recent Progress for Structure and Function Prediction of Protein and RNA (Deadline: 31 December 2023)
- Recent Advancements in Density Functional Theory (DFT) and beyond for Computational Chemistry (Deadline: 31 December 2023)
- In Silico Methods Applied in Drug and Pesticide Discovery (Deadline: 31 December 2023)
- Theoretical and Computational Research in Drug Discovery, Design and Development (Deadline: 31 December 2023)
- Advances in Molecular Modeling in Chemistry (Deadline: 31 December 2023)
- Insights in Chemistry and Spectroscopy of Excited Electronic States from Theoretical Calculations (Deadline: 31 December 2023)
- Fundamental Aspects of Chemical Bonding (Deadline: 31 December 2023)
- Computational and Theoretical Chemistry for Material Research (Deadline: 15 January 2024)
- Computational Approaches in Drug Discovery and Design (Deadline: 31 January 2024)
- Molecular Dynamics Simulations of Biomacromolecules (Deadline: 31 January 2024)
- Advances in Theoretical Understanding of Nanomaterial Systems through Computer Simulations (Deadline: 29 February 2024)
- Combustion Reaction: Experimental and Theoretical Analysis (Deadline: 31 March 2024)
- Cytochrome P450 (Deadline: 31 March 2024)
- Recent Advances in the Pharmacokinetics and Pharmacodynamics of Natural Molecules and Pharmaceuticals (Deadline: 31 March 2024)
- Advances in Computational and Theoretical Chemistry (Deadline: 31 March 2024)
- Computational Investigation on Molecular Design, Structure, Reactivity, and Solvation – 2nd Edition (Deadline: 30 April 2024)
- QSAR and QSPR: Recent Developments and Applications IV (Deadline: 30 April 2024)
- Density Functional Theory in the Age of Chemical Intelligence II (Deadline: 30 April 2024)
- Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics, 3rd Edition (Deadline: 30 April 2024)
- Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results (II) (Deadline: 30 April 2024)
- Computational Chemistry Insights into Molecular Interactions (Deadline: 30 June 2024)
- Feature Papers in Computational and Theoretical Chemistry (Deadline: 30 September 2024)
Topical Collection
Following topical collection within this section is currently open for submissions:
