Non-covalent interactions

Non-covalent interactions govern the structure and functions of biological macromolecules such as DNA and proteins, the properties of condensed phase species like liquids and colloids, and adsorption processes of molecules on surfaces and interfaces. We investigate the nature of non-covalent interactions in molecular clusters, bulk liquids, and polymers. In many systems we consider the non-covalent interactions of different types (e.g., electrostatic and dispersive forces) compete with each other. While these situations are challenging for theory and require a balanced description of different non-covalent forces, they provide a rich variety of structural and bonding patterns that exhibit themselves in complicated spectroscopic observables.

Intermolecular interactions in small clusters

• Substituted benzene dimers

• Water-benzene clusters

• Benzene and pyridine dimers

• Interactions in DNA bases

• EFP benchmark on S22 and S66 datasets

Intermolecular interactions in liquids

• pi-H bonding in solvated benzene

• Mixing in water-tert-butanol solutions

• Affinity of halides to molecular hydrophobic interface

Intra-molecular interactions in biological polymers

• Di-gamma and tri-gamma-peptides

• Effect of hydrogen abstraction on non-covalent interactions and structure in capped trialanine