Michel Dupuis


Guest Professor, PhD


E-mail:mdupuis2@buffalo.edu





Education and Work Experiences:

1972-1976  Ph.D. - Theoretical Chemistry -University at Buffalo, NY 

1976-1978  Postdoctoral Scientist, IBM Corporation, San Jose, CA 

1978-1984  Scientist, Lawrence Berkeley National Laboratory 

1984-1995  Senior Scientist, IBM Corporation, Kingston NY 

1995-2014  Laboratory Fellow, Pacific Northwest National Laboratory 

2015-  Professor, Department of Chemical and Biological Engineering, University at Buffalo, NY


Research Interests:

Computation for chemistry and materials relevant to new energy technologies, using multi-scale, multi-physics, and high-performance computing approaches, and leading to fundamental understanding and predictive design; Energy conversion (catalysis, photocatalysis, photovoltaics) and energy storage (fuel cells, batteries).


Awards and Honors:

Member of the International Academy of Quantum Molecular Sciences (2005). 

Fellow of the American Physical Society (2007). 

Fellow of the American Association for the Advancement of Sciences (2008). 


Representative Publications:

1. Behara, Pavan Kumar; Dupuis Michel*. Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling. Phys. Chem. Chem. Phys., 2020, DOI: 10.1039/c9cp05133c. 

2. Taifeng Liu*, Qianyu Zhao, Can Li, Yang Lyu, Michel Dupuis*. Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis. J. Phys. Chem. C 2019, 123, 33, 20142-20151. 

3. Viswanath Pasumarthi, Taifeng Liu, Michel Dupuis*, Can Li. Charge carrier transport dynamics in W/Mo-doped BiVO4: first principles-based mesoscale characterization. J. Mater. Chem. A, 2019,7, 3054-3065. 

4. Michel Dupuis* and Meghana Nallapu. Maximal orbital analysis of molecular wavefunctions. J. Comput. Chem. 2019, 40, 39-50. 

5. Taifeng Liu*, Zhaochi Feng, Qiuye Li, Jianjun Yang, Can Li, Michel Dupuis*. Role of Oxygen Vacancies on Oxygen Evolution Reaction Activity: β-Ga2O3 as a Case Study. Chem. Mater. 2018, 30, 21, 7714-7726.