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:
- Recent Advances in Molecular Computational Chemistry (Deadline: 31 March 2024)
- Combustion Reaction: Experimental and Theoretical Analysis (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)
- Recent Advancements in Density Functional Theory (DFT) and beyond for Computational Chemistry (Deadline: 30 April 2024)
- Computational Strategy for Drug Design (Deadline: 30 April 2024)
- Noble Gas Compounds and Chemistry II (Deadline: 30 April 2024)
- Computational Studies on the Development and Characterization of Pharmaceutical Materials (Deadline: 30 April 2024)
- Density Functional Theory in the Age of Chemical Intelligence II (Deadline: 30 April 2024)
- Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results (II) (Deadline: 30 April 2024)
- Advances in Computational Chemistry for Drug Design, Discovery and Screening (Deadline: 15 May 2024)
- Computational Drug Discovery: Methods and Applications (Deadline: 31 May 2024)
- Molecular Modeling: Advancements and Applications II (Deadline: 31 May 2024)
- Theoretical and Computational Chemistry of Superatom Materials (Deadline: 31 May 2024)
- Mechanisms of Organic Reactions (Deadline: 31 May 2024)
- Computational Approaches in Drug Discovery and Design (Deadline: 15 June 2024)
- Computational Chemistry Insights into Molecular Interactions (Deadline: 30 June 2024)
- Advances in Molecular Dynamics and Molecular Modeling (Deadline: 30 June 2024)
- Recent Progress for Structure and Function Prediction of Protein and RNA (Deadline: 30 June 2024)
- Molecular Dynamics Simulations of Biomacromolecules (Deadline: 30 June 2024)
- Advances in Density Functional Theory (DFT) Calculation (Deadline: 30 June 2024)
- Computational Materials Chemistry: Methods and Applications (Deadline: 30 June 2024)
- Application of Computer Simulation in Materials Science of Molecules II (Deadline: 30 June 2024)
- Theoretical Study on Luminescent Properties of Organic Materials (Deadline: 30 July 2024)
- Advances in Molecular Modeling in Chemistry, 2nd Edition (Deadline: 31 July 2024)
- Trends and Prospects in Computer-Aided Drug Design (Deadline: 31 July 2024)
- Multiconfigurational and DFT Methods Applied to Chemical Systems-2nd Edition (Deadline: 31 August 2024)
- Molecular Docking in Drug Design and Development (Deadline: 31 August 2024)
- Cytochrome P450 (Deadline: 31 August 2024)
- Feature Papers in Computational and Theoretical Chemistry (Deadline: 30 September 2024)
- Computational and Theoretical Insights on Molecular Structure, Solvation, Interactions and New Materials Design (Deadline: 30 September 2024)
- Advances in Theoretical Understanding of Nanomaterial Systems through Computer Simulations (Deadline: 30 September 2024)
- Fundamental Aspects of Chemical Bonding—2nd Edition (Deadline: 30 September 2024)
- Modeling Interactions between Macrocyclic Cage Molecules and Substances of Chemical/Pharmacological Interest (Deadline: 31 October 2024)
- In Silico Methods Applied in Drug and Pesticide Discovery, 2nd Edition (Deadline: 31 December 2024)
Topical Collection
Following topical collection within this section is currently open for submissions: