Mar 16 2023


11:40 am - 12:10 am

Gilles Peslherbe
Concordia University, Montréal

Professor of Chemistry and Biochemistry at Centre for Research in Molecular Modeling, Department of Chemistry & Biochemistry, Department of Chemical and Materials Engineering, Department of Physics Concordia University.

Gilles H. Peslherbe is a Professor in the Departments of Chemistry & Biochemistry, Physics and Chemical & Materials Engineering at Concordia University. He earned a Diplôme d’Ingénieur Chimiste from the Ecole Supérieure de Chimie Industrielle in Lyon (France) in 1991 and a PhD in Physical Chemistry and Computer Engineering from Wayne State University (USA) in 1995. He then pursued a postdoctoral fellowship at both University of Colorado at Boulder and Colorado State University (USA) before joining Concordia as an Assistant Professor in 1998 and rising to the rank of Professor in 2008. Peslherbe was among the pioneers in the development of realistic molecular-level computer simulations of chemical problems based on first principles. His broad chemical modeling research program encompasses applications ranging from materials engineering to environmental and biological chemistry and involves fruitful

collaborations with experimental groups. Peslherbe is the past founding Director of the Montreal-based Centre for Research in Molecular Modeling, the mission of which is to promote excellence in research and training in computational chemistry, physics, biology and engineering. He is a well-published scientist and a dedicated educator, having mentored a large diverse group of research trainees who hold faculty or research positions in Canada and abroad, and an eager promoter of science, computational sciences in particular, having chaired numerous conferences and serving on many review committees and professional organizations. He was elected President of the Canadian Association of Theoretical Chemists in 2014 and Fellow of the Chemical Institute of Canada in 2021.

Title of the talk:

Chemical Modeling for Materials Design in Electronics, Electrocatalysis and Environmental Remediation

Abstract: Ongoing advances and breakthroughs in synthesis and experimental characterization techniques yield increasing detailed molecular-level information about materials and their chemistry that is becoming increasingly difficult to decipher without the guidance of modeling. Computer simulations have thus rapidly been permeating all branches of chemical and physical sciences, not only because they may help interpret convoluted experimental data, but also because they ultimately allow for further educated experimental design over time-consuming and costly trial-and-error approaches. Our research program centers on the development and application of state-of-the-art molecular dynamics and quantum chemistry techniques for realistic simulations of chemical processes, accelerated by machine learning, enabled by high-performance computing and typically validated against top-notch experiments. This presentation will provide an overview of our ongoing research on materials, with particular emphasis on a few select topics, such as the role of electronic factors in designing superhard semiconducting materials, the resistance to oxidation of emerging electronic (nano)materials, the design of alloy materials for electrocatalytic applications and new electrolyte/interface systems in solid-state batteries, and the combined computational and experimental development of porous adsorbents for selective molecular capture, sensing and environmental remediation.