Molecular structure in perspective

 

Research Fields

Structural chemistry, physical chemistry, computational chemistry

Research Highlights

• Topology of inter- and intramolecular interactions
• Development of criteria to characterise chemical bonding

Research Summary

The aim of the project is to enhance an understanding of the nature of bonding interactions in and between molecules by studying molecular systems characterised by the presence of either weak interactions or severe congestion, to correlate classical concepts like “steric hindrance”, or the lack thereof, and “weak interactions” to descriptors of the properties of electron density and other scalar fields like the virial density and vector fields like the Ehrenfest force density, and to improve on existing computational methods to analyse electron density in isolated molecules and molecules in the condensed state.

 

Applications of Research

• Characterisation of bonding
• Molecular interactions