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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:
- Computational Enzymology: Understanding the Properties, Dynamics, and Reactivity of Enzymes (Deadline: 31 October 2019)
- Recent Advances in DFT: Theory, Simulations and Applications (Deadline: 30 November 2019)
- Modern Computational Methods for Chemical Bonding and Reactivity (Deadline: 30 November 2019)
- Halogen Bonding: Insights from Computational Tools (Deadline: 30 December 2019)
- Integrated QSAR (Deadline: 31 December 2019)
- Recent Advances in Computational Drug Discovery: From In Silico Screening to Multiscale De Novo Drug Design (Deadline: 31 January 2020)
- The Molecular Electron Density Theory in Organic Chemistry (Deadline: 31 March 2020)
- Cheminformatics, Past, Present, and Future: From Chemistry to Nanotechnology and Complex Systems (Deadline: 31 July 2020)