Computational Chemistry of Non-Covalent and Coordination Interactions
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2026 | Viewed by 358
Editors
Interests: noncovalent interactions; computational chemistry; transition metal complexes; crystallography; hydrogen bonds; stacking interactions; molecular docking
Special Issue Information
Dear Colleagues,
Noncovalent interactions are important in many molecular systems, ranging from biomolecules and receptors to crystals and functional materials. Extending our knowledge of noncovalent interactions can result in a better understanding of various phenomena in nature, the design of materials with improved properties, and the synthesis of more efficient catalysts (to name a few). The computational approach in noncovalent interaction research is especially important, since it provides unique insight into its nature, and can validate and complement experimental results. In addition, the computational approach can be very useful in studying the nature of coordination interactions in (transition) metal complexes.
Within this Special Issue, we would like to welcome contributions that apply state-of-the-art computational methods, including quantum chemistry, density functional theory, molecular dynamics, as well as the cheminformatics approach, to study various types of noncovalent interactions. We welcome contributions related to interactions of both organic and inorganic compounds, and we particularly encourage works on noncovalent and coordination interactions in transition metal complexes. This Special Issue will focus on novel computational insights into hydrogen and halogen bonds, stacking interactions, and cation-π and anion-π interactions. We would also like to welcome contributions related to other new and exciting types of noncovalent interactions recognized in recent years.
Dr. Dušan Malenov
Dr. Slađana Đorđević
Guest Editors
Manuscript Submission Information
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Keywords
- noncovalent interactions
- coordination compounds
- hydrogen bonds
- metal complexes
- stacking interactions
- π-interactions
- computational chemistry
- density functional theory
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