Non-covalent Interaction

Dear Colleagues,

Although the field of research on noncovalent 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 configuration, or long-range interaction that includes 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 noncovalent interactions. Both original research articles and reviews in the fields of molecular self-assembly, crystal design, adsorption of ensemble molecules on a surface or interface and intermolecular interaction theories are welcome.

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

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