Computational and Theoretical Chemistry

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;
• computational method development.

Manuscripts that mainly describe computational studies need to be accompanied by experimental validation. For QSAR or molecular docking modeling, a sufficient number of new compounds should be included and discussed. Molecular docking or other modeling methods that lead to predictions of bioactivity or other properties of interest must be accompanied by experimental data that demonstrate the reasonableness of the computation. At the editors’ discretion, experimental validation may not be required in case of computational work utilizing higher levels of quantum mechanical theory (e.g., ab initio and/or density functional theory) firmly rooted in previous experiments. As with chemical and biological methods, authors should present sufficient information to allow computational methods to be reproduced and tested in other laboratories.