CRC 1333 Theory Lecture: Dr. Jack Evans

3:00 pm – 4:30 pm

MPI-FKF, Room 7D2
Heisenbergstr. 1
70569 Stuttgart

We are very happy to welcome for a special lecture in our colloquium series:

Dr. Jack D. Evans
Centre for Advanced Nanomaterials and Department of Chemistry
The University of Adelaide, Adelaide, South Australia, Australia

Tuesday, March 28, 2023, 3:00 – 4:30 pm
Hybrid Event

Topic: Understanding emerging catalysts by molecular simulations

As the number of materials known and characterized in the literature grows, it is apparent that many can provide sought-after reactivity. Among these emerging catalysts are porous crystals, such as the ever-famous metal-organic frameworks. In contrast to conventional materials, many porous crystals are dynamic and respond to stimulation by displaying structural and property changes that range from counterintuitive to thermodynamically forbidden. Computational approaches are crucial to understanding reactivity of these challenging materials by calculating the specific thermodynamic driving forces using quantum chemical calculations, force field-based molecular dynamics and Monte Carlo simulations. These approaches have underpinned a new understanding of catalysis and porous crystals for a brighter future.

The CRC cordially invites all who are interested to the lecture.