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Computational Chemistry and Materials

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Employment (3)

University at Buffalo SUNY: Buffalo, NY, US

2015-01-08 to present | Research Professor (Chemical and Biological Engineering)
Employment
Source: Self-asserted source
Michel Dupuis

Pacific Northwest National Laboratory: Richland, WA, US

1995-12-01 to 2014-12-31 | Laboratory Fellow (Physical Sciences Division)
Employment
Source: Self-asserted source
Michel Dupuis

IBM Corporation: Kingston, NY, US

1984-08-01 to 1995-11-30 | Senior Scientist
Employment
Source: Self-asserted source
Michel Dupuis

Education and qualifications (2)

University at Buffalo: Amherst, NY, US

1972-09-01 to 1976-10-31 | PhD (Department of Chemistry)
Education
Source: Self-asserted source
Michel Dupuis

Ecole Polytechnique, Paris, France: Paris, FR

1969-09-01 to 1972-08-31 | Diplome d'Ingenieur
Education
Source: Self-asserted source
Michel Dupuis

Works (16)

Excitons in Hematite Fe2O3: Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories

The Journal of Physical Chemistry C
2024-08-22 | Journal article
DOI: 10.1021/acs.jpcc.4c03247
Contributors: Lili Rassouli; Mohammad Shakiba; Alexey V. Akimov; Xuyan Ma; Michel Dupuis
Source: check_circle
Crossref

Electronic Structure of Excitons in Hematite Fe2O3

The Journal of Physical Chemistry C
2024-01-18 | Journal article
DOI: 10.1021/acs.jpcc.3c06808
Contributors: Lili Rassouli; Michel Dupuis
Source: check_circle
Crossref

DFT Electronic Structure and Vibrational Signatures of Intermediates in Water Oxidation on Perovskite NaTaO3

The Journal of Physical Chemistry C
2023-11-09 | Journal article
DOI: 10.1021/acs.jpcc.3c02777
Contributors: Yang Liu; Xiaoyu Wang; Xuyan Ma; Can Li; Michel Dupuis
Source: check_circle
Crossref

Hydrogen Evolution Reaction on Single-Atom Pt Doped in Ni Matrix under Strong Alkaline Condition

The Journal of Physical Chemistry Letters
2023-09-14 | Journal article
DOI: 10.1021/acs.jpclett.3c02142
Contributors: Xiurui An; Ting-ting Yao; Yang Liu; Guifa Long; Aoqi Wang; Zhendong Feng; Michel Dupuis; Can Li
Source: check_circle
Crossref

Efficient hydrogen peroxide synthesis by metal-free polyterthiophene via photoelectrocatalytic dioxygen reduction

Energy & Environmental Science
2020 | Journal article
DOI: 10.1039/C9EE02247C
Contributors: Wenjun Fan; Bingqing Zhang; Xiaoyu Wang; Weiguang Ma; Deng Li; Zhiliang Wang; Michel Dupuis; Jingying Shi; Shijun Liao; Can Li
Source: check_circle
Crossref

Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

Physical Chemistry Chemical Physics
2020 | Journal article
DOI: 10.1039/C9CP05133C
Contributors: Pavan Kumar Behara; Michel Dupuis
Source: check_circle
Crossref

Unravelling the water oxidation mechanism on NaTaO3-based photocatalysts

Journal of Materials Chemistry A
2020 | Journal article
DOI: 10.1039/C9TA14235E
Contributors: Qian Ding; Yang Liu; Tao Chen; Xiaoyu Wang; Zhaochi Feng; Xiuli Wang; Michel Dupuis; Can Li
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Crossref

Hole Polaron Transport in Bismuth Vanadate BiVO4 from Hybrid Density Functional Theory

The Journal of Physical Chemistry C
2020-10-22 | Journal article
DOI: 10.1021/acs.jpcc.0c07408
Contributors: Taifeng Liu; Mengsi Cui; Michel Dupuis
Source: check_circle
Crossref

Water Oxidation on TiO2: A Comparative DFT Study of 1e–, 2e–, and 4e– Processes on Rutile, Anatase, and Brookite

The Journal of Physical Chemistry C
2020-04-16 | Journal article
DOI: 10.1021/acs.jpcc.9b11450
Contributors: Anum Shahid Malik; Taifeng Liu; Michel Dupuis; Rengui Li; Can Li
Source: check_circle
Crossref

Ethylene and Water Co-Adsorption on Ag/SSZ-13 Zeolites: A Theoretical Study

The Journal of Physical Chemistry C
2020-04-02 | Journal article
DOI: 10.1021/acs.jpcc.0c00849
Contributors: Caitlin Horvatits; Dan Li; Michel Dupuis; Eleni A. Kyriakidou; Eric A. Walker
Source: check_circle
Crossref

Charge carrier transport dynamics in W/Mo-doped BiVO4: first principles-based mesoscale characterization

Journal of Materials Chemistry A
2019 | Journal article
DOI: 10.1039/C8TA09899A
Contributors: Viswanath Pasumarthi; Taifeng Liu; Michel Dupuis; Can Li
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Crossref

Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis

The Journal of Physical Chemistry C
2019-08-22 | Journal article
DOI: 10.1021/acs.jpcc.9b05929
Contributors: Taifeng Liu; Qianyu Zhao; Can Li; Yang Lyu; Michel Dupuis
Source: check_circle
Crossref

Maximal orbital analysis of molecular wavefunctions

Journal of Computational Chemistry
2019-01-05 | Journal article
DOI: 10.1002/jcc.25385
Contributors: Michel Dupuis; Meghana Nallapu
Source: check_circle
Crossref

Bimodal hole transport in bulk BiVO4 from computation

Journal of Materials Chemistry A
2018 | Journal article
DOI: 10.1039/C7TA10170H
Contributors: Taifeng Liu; Viswanath Pasumarthi; Christine LaPorte; Zhaochi Feng; Qiuye Li; Jianjun Yang; Can Li; Michel Dupuis
Source: check_circle
Crossref

Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter

ACS Applied Materials & Interfaces
2018-12-12 | Journal article
DOI: 10.1021/acsami.8b15895
Contributors: Yang Liu; Hanguang Zhang; Pavan Kumar Behara; Xiaoyu Wang; Dewei Zhu; Shuo Ding; Sai Prasad Ganesh; Michel Dupuis; Gang Wu; Mark T. Swihart
Source: check_circle
Crossref

Role of Oxygen Vacancies on Oxygen Evolution Reaction Activity: β-Ga2O3 as a Case Study

Chemistry of Materials
2018-11-13 | Journal article
DOI: 10.1021/acs.chemmater.8b03015
Contributors: Taifeng Liu; Zhaochi Feng; Qiuye Li; Jianjun Yang; Can Li; Michel Dupuis
Source: check_circle
Crossref

Peer review (7 reviews for 5 publications/grants)

Review activity for Chemical reviews. (2)
Review activity for Journal of chemical theory and computation : (2)
Review activity for Journal of the American Chemical Society. (1)
Review activity for Nature materials. (1)
Review activity for The journal of physical chemistry. (1)
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