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Theoretical Chemistry

A section of Molecules (ISSN 1420-3049).

Section Information

The Theoretical Chemistry Section of the open access journal, Molecules (ISSN 1420-3049) provides a platform for the publication of original research and review articles on all aspects of the development and application of theoretical and computational chemistry. It has long been a goal to be able to model and predict the properties and reactions of chemical systems a priori. The ever-increasing power of computers has, in part, further spurred the demand for, and use of computational approaches for the study of chemical problems ranging from a single atom or molecule, to large biomolecular complexes and cell membranes. In addition, such studies may, for example, examine a single property of a system(s), their interactions with other species, or their thermochemistry and reactions. The on-going development and exploitation of this field thus requires both the development of new, faster and/or more accurate theoretical and computational methods and models, as well as the application of these methods to solve important chemical problems.

Hence, this section invites a wide range of contributions that include, without being limited to:

  • theoretical model and method developments;
  • computational method development (e.g., Molecular Mechanics, Molecular Dynamics, Quantum Mechanical, Quantum Mechanics/Molecular Mechanics (QM/MM)) and/or their assessment; and
  • their application to a wide variety of important chemical problems from gas-phase ion chemistry, organic and inorganic chemistry, materials, enzymology, to lipid membranes, etc.; their properties, thermochemistry, and reactions.

Editorial Board

Special Issues

Following special issues within this section are currently open for submissions:

Papers Published

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