Michel Dupuis - researchr alias

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Viewing Publication 1 - 8 from 8

2019

Maximal orbital analysis of molecular wavefunctionsMichel Dupuis, Meghana Nallapu. jcc, 40(1):39-50, 2019. [doi]

2008

An insight into the environmental effects of the pocket of the active site of the enzyme. ::::Ab initio:::: ONIOM-molecular dynamics (MD) study on cytosine deaminaseToshiaki Matsubara, Michel Dupuis, Misako Aida. jcc, 29(3):458-465, 2008. [doi]

2006

Melting Free Energies of DNA Duplexes with oxidized Base Residues and Abasic sites: A Molecular Dynamics CharacterizationLatifa Douali, Matt Ernst, John Miller, Michel Dupuis. psb 2006: 329-337

2003

NWChem: New FunctionalityTheresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, Tjerk P. Straatsma, Edoardo Aprà. iccS 2003: 168-180 [doi]

1999

Modeling of Reactivities of Organic Molecules by Means of Ab Initio MD MethodMisako Aida, H. Yamataka, Michel Dupuis. lssc 1999: 319-327

1997

Parallel computation of second derivatives of RHF energy on distributed memory computersAntonio M. Márquez, Jaime Oviedo, Javier Fernández Sanz, Michel Dupuis. jcc, 18(2):159-168, 1997. [doi]

1995

Parallel Computation of the MP2 Energy on Distributed Memory ComputersAntonio M. Márquez, Michel Dupuis. jcc, 16(4):395-404, 1995.

1993

General atomic and molecular electronic structure systemMichael 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 Jr.. jcc, 14(11):1347-1363, 1993. [doi]

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