
Computational catalysis has been one of the most dynamic research fields over the last decade, and it now represents a critical tool for the analysis of chemical mechanisms and active sites. The growth in this area has been accelerated by steady improvements in computational speed and the maturation of robust software tools, providing opportunities for more realistic models and the application of powerful analysis techniques. As the field of computational catalysis continues to expand, the gap between a model and reality is beginning to narrow. More effort is now focused on capturing secondary effects (structural defects, solvation environment, deactivation events, thermal distortions, etc.), extending the time scales, and incorporating machine learning and descriptor-based methods for catalyst screening.
Chair: Prof. Dr. C. Heath Turner
Date & Time: 13 January 2021 9:00 am CST | 4:00 pm CET
Webinar ID: 839 6540 1279
Webinar Secretariat: catalysts.webinar@mdpi.com
The following experts will present and speak:
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