Session 3.4.2

Atomic scale simulation of the active site, in silico screening of catalysts and multi-scale modelling of processes

Keywords

Computational design, in silico screening, multiscale modelling

 

Speakers ​​

  • KN: William SCHNEIDER (University Notre Dame, Indiana, USA)

  • IL1: Karsten REUTER (TU-München, DE)

  • IL2: Véronique VAN SPEYBROEK (U-Ghent, BE)

Abstract

This session aims at illustrating the strong impact of theoretical chemistry methods in catalysis and separation and how these methods may help for the design of the catalytically active site architecture . Thus, this session is devoted to computational studies of catalytic reaction mechanisms by using various theoretical levels: quantum, (reactive) force fields, static and dynamic approaches... It addresses the rational design of catalysts by means of in silico screening, quantitative structure-activity relationships, machine learning... Multi-scale modelling (mean field microkinetics, kinetic Monte-Carlo…) is also encouraged to bridge the gap with realistic catalytic process conditions.