Speaker
Description
The Density Overlap Region Indicator (DORI) is a density-based scalar field, which reveals covalent bonding patterns and non-covalent interactions simultaneously. The present work goes beyond the traditional static quantum chemistry use of scalar fields and illustrates the suitability of DORI for analyzing geometrical and electronic signatures in highly fluxional systems. We show how DORI can capture fingerprints of CH-π and π-π interactions throughout the temperature-dependent rotational processes of a molecular rotor. It also serves to examine the fluctuating π-conjugation pathway of a photochromic torsional switch. Attention will be placed on post-processing the large amount of generated data and on reducing their dimensionality combining DORI with the sketch-map dimensionality reduction algorithm.
