Computer Science Guest Speaker Series - Computational Quantum Chemistry: Roles for Artificial Intelligence

Event Date: 
Friday, December 2, 2022 - 11:30am to 1:00pm EST
Event Location: 
Event Contact Name: 
Rachael Wang
Event Contact E-mail: 

Guest Speaker Series Presented By:

Dr. Robert Mawhinney
"Computational Quantum Chemistry: Roles for Artificial Intelligence"

Friday, December 2nd, 2022
11:30 am

The exponential growth in computational capabilities has provided for a similar growth in the application of quantum chemical methods to various chemical and material science domains. Despite this growth, quantum mechanical methods have a significant bottle neck in further applications because the number of degrees of freedom associated with larger molecules, which grows exponentially with each the number of nuclei and electrons. As such, researchers have begun exploring how artificial intelligence and machine learning approaches can improve such applications. In this presentation, some chemical concept will be briefly reviewed, followed by a description of the current implementations of computational quantum mechanical models, and finally an examination of both current and future machine learning approaches for quickly determine molecular properties and improving the application to chemical and materials science domains.

Dr. Mawhinney received his PhD in physical chemistry from the University of Guelph and completed two post-doctoral fellowships at Concordia University before joining the Department of Chemistry at Lakehead University. His research focuses on the use of quantum mechanical models for exploring and elucidating chemical concepts and predicting designer molecules for catalytic and molecular electronic device applications.

To register for this virtual event, please email and a Zoom link will be shared.

Everyone is welcome.