Abstracts of the CTTC 2019
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Slides available after the workshop
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CONTRIBUTORS: please add below, in your own section, your title talk and abstract :
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- INVITED SPEAKERS: Please upload your abstracts before 31st April 2016.
- POSTERS: If you wish to contributethe with a poster, feel free to follow the prescribed template in the Poster section . Please upload your abstracts before 30th July 2016.
All students are strongly encouraged to present a poster at the conference.
Dennis Salahub
University of Calgary
Towards free-energy profiles for nano-catalyzed chemical reactions in complex environments
I will review our attempts to build somewhat realistic models of nanocatalysis at finite temperature. Current thoughts are to bring in machine-learning techniques to, ideally, define the relevant reaction coordinates/collective variables. Significant progress has been made on such questions in the bio-modeling literature and I would like to understand the new ML methodologies better and to, hopefully, adapt them to the field of nanocatalysis. I am a neophyte, eager for any guidance that CTTC participants might offer, once I have exposed my state of knowledge/ignorance.
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[1] Alonso, M.; Geerlings, P.; De Proft, F. Chem. Eur. J. 2012, 18, 10916