M
Michel Dupuis
Researcher at State University of New York System
Publications - 282
Citations - 37054
Michel Dupuis is an academic researcher from State University of New York System. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 64, co-authored 281 publications receiving 34200 citations. Previous affiliations of Michel Dupuis include IBM & Environmental Molecular Sciences Laboratory.
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Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
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Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation
Aaron M. Appel,John E. Bercaw,Andrew Bruce Bocarsly,Holger Dobbek,Daniel L. DuBois,Michel Dupuis,James G. Ferry,Etsuko Fujita,Russ Hille,Paul J. A. Kenis,Cheryl A. Kerfeld,Cheryl A. Kerfeld,Robert H. Morris,Charles H. F. Peden,Archie R. Portis,Stephen W. Ragsdale,Thomas B. Rauchfuss,Joost N. H. Reek,Lance C. Seefeldt,Rudolf K. Thauer,Grover L. Waldrop +20 more
TL;DR: Providing a future energy supply that is secure and CO_2-neutral will require switching to nonfossil energy sources such as wind, solar, nuclear, and geothermal energy and developing methods for transforming the energy produced by these new sources into forms that can be stored, transported, and used upon demand.
Journal ArticleDOI
High performance computational chemistry: An overview of NWChem a distributed parallel application
Ricky A. Kendall,Edoardo Aprà,David E. Bernholdt,Eric J. Bylaska,Michel Dupuis,George I. Fann,Robert W. Harrison,Jialin Ju,Jeffrey A. Nichols,Jarek Nieplocha,T.P. Straatsma,Theresa L. Windus,Adrian T. Wong +12 more
TL;DR: The design and some implementation details of the overall NWChem architecture facilitates rapid development and portability of fully distributed application modules and shows performance of a few of the modules within NWChem.
Journal ArticleDOI
Evaluation of molecular integrals over Gaussian basis functions
TL;DR: This method is computationally simple and numerically well behaved, and has been incorporated into a new molecular SCF program HONDO, and preliminary tests indicate that it is competitive with existing methods especially for highly angularly dependent functions.
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Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.
Bruce C. Garrett,David A. Dixon,Donald M. Camaioni,Daniel M. Chipman,Mark A. Johnson,Charles D. Jonah,Gregory A. Kimmel,John H. Miller,Thomas N. Rescigno,Peter J. Rossky,Sotiris S. Xantheas,Steven D. Colson,Allan H. Laufer,Douglas Ray,Paul F. Barbara,David M. Bartels,Kurt Becker,Kit H. Bowen,Stephen E. Bradforth,Ian Carmichael,James V. Coe,L. René Corrales,James P. Cowin,Michel Dupuis,Kenneth B. Eisenthal,James A. Franz,Maciej Gutowski,Kenneth D. Jordan,Bruce D. Kay,Jay A. LaVerne,Sergei V. Lymar,Theodore E. Madey,C. William McCurdy,Dan Meisel,Shaul Mukamel,Anders Nilsson,Thomas M. Orlando,Nikolay G. Petrik,Simon M. Pimblott,James R. Rustad,Gregory K. Schenter,Sherwin J. Singer,Andrei Tokmakoff,Lai-Sheng Wang,Curt Wettig,Timothy S. Zwier +45 more
TL;DR: Chemical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352; Department of Chemistry, ShelbyHall, University of Alabama, Box 870336, Tuscaloosa, Alabama 35487-0336; Notre Dame Radiation Laboratory, Universityof Notre Dame,Notre Dame, Indiana 46556.