Computational and Theoretical Chemistry
A section of Molecules (ISSN 1420-3049).
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.
Following special issues within this section are currently open for submissions:
- Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications (Deadline: 31 October 2020)
- Cheminformatics, Past, Present, and Future: From Chemistry to Nanotechnology and Complex Systems (Deadline: 15 November 2020)
- Integrative Computational Strategies for Drug Screening (Deadline: 30 November 2020)
- QSAR and QSPR: Recent Developments and Applications II (Deadline: 15 December 2020)
- 25th Anniversary of Molecules—Recent Advances in Computational and Theoretical Chemistry (Deadline: 31 December 2020)
- Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations II (Deadline: 31 January 2021)
- Molecular Simulations and Mathematical Models in Adsorption and Interface Science (Deadline: 15 March 2021)
- Application of Computational Methods and Biomolecular Structural Modeling to the Investigation of Metalloproteins (Deadline: 15 March 2021)
- Molecular Simulations Applications in Biochemistry and Molecular Biology (Deadline: 31 March 2021)
- Deep Learning for Molecular Structure Modelling (Deadline: 30 April 2021)
- Computational Design and Modelling of Organic Materials for Energy Applications (Deadline: 15 May 2021)
- Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath (Deadline: 31 May 2021)
- Theory and Simulations of Single-Molecule Magnets (Deadline: 15 June 2021)
- Intramolecular Hydrogen Bonding 2021 (Deadline: 15 June 2021)
- Computational Biochemistry: A Themed Issue Dedicated to Professor Maria João Ramos (Deadline: 30 June 2021)
- Halogen bonding and Other σ-Hole Interactions: Insights from Theory and Experiment (Deadline: 30 June 2021)
- Intermolecular Forces: From Atoms and Molecules to Nanostructures (Deadline: 30 June 2021)
- New Insights into Machine Learning in Chemistry, Biochemical Engineering, and Pharmacy (Deadline: 15 July 2021)
- Advances in Modeling of Chemical Reactions by QM/MM Calculations (Deadline: 15 July 2021)
- Recent Advance in QSAR Modelling and Related Methods for Rapid Screening of Pandamics Agents (Deadline: 30 September 2021)