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:
- Computational Strategy for Drug Design (Deadline: 31 March 2023)
- Cutting-Edge Computational Biochemistry in Europe (Deadline: 31 March 2023)
- Deep Learning for Molecular Structure Modelling (Deadline: 31 March 2023)
- Ecotoxicological Modeling and Environmental Risk Predictions Using In Silico Approaches (Deadline: 30 April 2023)
- Structure and Electronic Properties of Conjugated Polymers and Nanocomposites (Deadline: 30 April 2023)
- Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results (Deadline: 30 April 2023)
- Preformulation, Formulation Development, Evaluation Parameters, and Computational Studies of Novel Drugs for Cancer Treatment (Deadline: 30 April 2023)
- Frontiers in Computational Chemistry for Drug Design, Discovery and Screening (Deadline: 15 May 2023)
- Recent Advances in Molecular Computational Chemistry (Deadline: 31 May 2023)
- Recent Progress for Structure and Function Prediction of Protein and RNA (Deadline: 31 May 2023)
- Artificial Intelligence and Data Science in the Drug Discovery (Deadline: 31 May 2023)
- Recent Advances in Artificial Intelligence-Based Drug Discovery (Deadline: 31 May 2023)
- From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential II (Deadline: 31 May 2023)
- Insights in Chemistry and Spectroscopy of Excited Electronic States from Theoretical Calculations (Deadline: 31 May 2023)
- Advances in Computer Assisted Structure Elucidation (CASE) (Deadline: 1 June 2023)
- Computational Chemistry for Material Research (Deadline: 30 June 2023)
- Theoretical Design of the Structure and Reactivity of Silicon Compounds (Deadline: 30 June 2023)
- Theoretical and Computational Research in Drug Discovery, Design and Development (Deadline: 30 June 2023)
- Advances in Density Functional Theory (DFT) Calculation (Deadline: 30 June 2023)
- Theoretical Investigations of Reaction Mechanisms II (Deadline: 30 June 2023)
- Machine Learning in Chemistry (Deadline: 30 June 2023)
- Computational and Theoretical Chemistry for Material Research (Deadline: 21 July 2023)
- Computational Bond Analysis (Deadline: 31 July 2023)
- Development and Application of Computational Methods in Antigen Recognition (Deadline: 31 July 2023)
- Molecular Sensitivity and Weak Interactions (Deadline: 31 July 2023)
- Recent Advancements in Density Functional Theory (DFT) and beyond for Computational Chemistry (Deadline: 31 July 2023)
- The Hydrogen Bond after a Century of Its Discovery (Deadline: 31 July 2023)
- Computational Investigation on Molecular Design, Structure, and Solvation (Deadline: 31 July 2023)
- Recent Advances in the Pharmacokinetics and Pharmacodynamics of Natural Molecules and Pharmaceuticals (Deadline: 15 August 2023)
- Computational and Experimental Studies on Natural Peptides and Medicinal Plants (Deadline: 31 August 2023)
- Application of Computer Simulation in Materials Science of Molecules (Deadline: 31 August 2023)
- Density Functional Theory in the Age of Chemical Intelligence (Deadline: 31 August 2023)
- Advances in Molecular Modeling in Chemistry (Deadline: 31 August 2023)
- Computational Drug Discovery: Methods and Applications (Deadline: 30 September 2023)
- Recent Advances in Density Functional Theory (DFT): Theory, Simulations and Applications (Deadline: 30 September 2023)
- Computational Study of Non-metal and Metal Clusters (Deadline: 30 September 2023)
- Trends and Prospects in Computer-Aided Drug Design (Deadline: 30 September 2023)
- Theoretical Study on Luminescent Properties of Organic Materials (Deadline: 30 September 2023)
- Advances in the Theoretical and Computational Chemistry (Deadline: 30 September 2023)
- Machine Learning Strategies for Target and Non-target Chemical Compound Space (Deadline: 31 October 2023)
- Computational and Theoretical Studies on Isomeric Organic Compounds (Deadline: 31 October 2023)
- Multiconfigurational and DFT Methods Applied to Chemical Systems (Deadline: 31 December 2023)
- Study of Molecules in the Light of Spectral Graph Theory (Deadline: 31 December 2023)
- Fundamental Aspects of Chemical Bonding (Deadline: 31 December 2023)
- Advances in Computational and Theoretical Chemistry (Deadline: 31 March 2024)
Topical Collection
Following topical collection within this section is currently open for submissions: