Theoretical Research on Bonding Analysis and Weak 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 129
Special Issue Editors
Interests: energy decomposition analysis; intermolecular forces; covalent interactions; ab initio methods; halogen bond; chalcogen bond
Interests: intermolecular interactions; many-body effects; fragmentation methods; QM/MM; reduced-scaling methods; dispersion interactions; metal-binding proteins
Special Issue Information
Dear Colleagues,
The physical origin of the chemical bond remains an active field of research. Methods to compute and analyze covalent and non-covalent interactions from the molecular wavefunction have met a surge in development in recent years. Applications of these methods have been pivotal in describing bonding in many chemical systems such as protein–ligand binding, molecular diffusion, and molecular assemblies. This Special Issue aims to gather the recent developments and applications of ab initio derived methods to compute and interpret the electronic interactions in molecular systems.
Dr. Emilie Guidez
Dr. Peng Xu
Dr. Tosaporn Sattasathuchana
Guest Editors
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Keywords
- energy decomposition analysis
- intermolecular interactions
- first principles
- many-body effects
- fragmentation
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