Dear Colleagues,

Although the field of research on non-covalent interactions involves long periods of scientific research and operates with mature theoretical models, we believe that there are special areas that we still consider worthwhile to study in-depth. Of these, it is important to mention metal–lone pair electron orbital interactions in metal–organic complexes, the halogen bond formed between metal halides and electron-rich organic units, intermolecular interaction between molecular fragments in electronic excited state configurations, or long-range interactions that include higher-order nonadditive many-body Van der Waals (vdW) energy contributions. Although there are well-developed theoretical models which can accurately describe the nature of intermolecular interactions, most of them based on wavefunction methods, there are still cases where, for example, density-based methods such as DFT (density functional theory) cannot be effectively handled using this theory. In this regard, there is still a need to develop efficient exchange correlation functionals that can accurately reproduce the results obtained with high-level electron correlation theories. At the same time, it is important to mention recently developed methods such as the machine learning technique, which we believe can be effectively used to more accurately parameterize the various intermolecular interaction potentials used in classical molecular dynamic studies.

This Special Issue is intended to provide a common platform for experimental and modeling science in order to gain a more comprehensive picture of these non-covalent interactions. Both original research articles and reviews in the fields of molecular self-assembly, crystal design, the adsorption of ensemble molecules on a surface or interface, and intermolecular interaction theories are welcome.

Prof. Dr. Mihai V. Putz
Dr. Attila Bende
Guest Editors

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• non-covalent interactions
• high-order electron correlation
• density functional theory
• halogen bond
• machine learning techniques
• molecular self-assembly
• metal–organic complex
• electronic excited state
• surface adsorption

• Non-covalent Interaction in International Journal of Molecular Sciences (16 articles)