Michel Dupuis



Michel Dupuis


Michel Dupuis


Research Topics

Chemistry Fundamentals for New Energy Technologies from multi-physics Multi-scale Modeling

Contact Information

614 Furnas Hall

Buffalo NY, 14260

Phone: (716) 645-9062

Fax: (716) 645-3822


Biography Publications Teaching Research


Michel Dupuis, a world-renowned computational chemist, joined the Department of Chemical and Biological Engineering (CBE) and the Computation and Data-enabled Science and Engineering (CDSE) program of the University at Buffalo (UB) in 2015. He is also a member of UB’s Institute for Research and Education in Energy, Environment, and Water (RENEW) and a member of the New York State Center of Excellence in Materials Informatics (CMI).

Dupuis’ research focuses on the rational design through computation and simulation of next-generation of renewable energy materials, in particular for efficient and cost-effective inter-conversion of electrical and chemical energy. The research advances fundamental knowledge and discovery relevant to societal challenges in renewable and clean energy through the development and application of chemical and materials computation and simulation. It addresses the scientific underpinnings that limit materials and technology performance. The research aims to lead to breakthroughs in the generation and utilization of renewable and clean energy through the discovery and design of materials with enhanced efficiencies. The research uses multi-scale and multi-physics methods and high performance computing. It also involves the development of new methods and computer codes for chemistry and materials modeling.

Dupuis was elected a member of the prestigious International Academy of Quantum Molecular Science for his contributions to the development of methods and applications of electronic structure theory to chemistry and materials. He is also a Fellow of the American Physical Society, and a Fellow of the American Association for the Advancement of Science. He has co-authored more than 225 refereed journal publications cited more than 28,000 times.  Dupuis came to UB from the Pacific Northwest National Laboratory (PNNL) where he was a laboratory fellow and Associate Division Director. Dupuis worked previously at the Lawrence Berkeley National Laboratory and IBM. He received his PhD in 1976 in theoretical chemistry from UB, where he studied under Professor Harry F. King, after graduating from the Ecole Polytechnique, Paris, France. 


  • PhD, Chemistry, University at Buffalo, 1976
  • Diplome d’Ingenieur, Ecole Polytechnique, Paris, France, 1972