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Staff information


Michel Dupuis

Catalysis Science
Laboratory Fellow
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352


Dr. Michel Dupuis has extensive experience in research in theoretical and computational chemistry. His research interests lie in the development and application of methods of theoretical and computational chemistry to the characterization of the electronic structure and reactivity of molecules, solids, and interfaces in chemical processes relevant to environmental chemistry, electrochemistry, biochemistry, catalysis, and nanoscience. He leads and/or contributes to several fundamental science projects supported by DOE's Basic Energy Sciences. He is a co-PI in the Energy Frontier Research Center on Molecular Electrocatalysis located at PNNL, where he coordinates the Center's theory and computation efforts.

Dr. Dupuis is a Laboratory Fellow in the Catalysis Science Group of the Physical Sciences Division at the Pacific Northwest National Laboratory. Dr. Dupuis was elected a Member of the International Academy of Quantum Molecular Sciences in 2005, a Fellow of the American Physical Society in 2008, and a Fellow of the American Association of the Advancement of Science in 2009. Dr. Dupuis is an Adjunct Professor at Washington State University (Tri-Cities).

Before joining PNNL in 1995, Dr. Dupuis was a Senior Scientist at IBM-Kingston, New York. From 1978 to 1984, Dr. Dupuis was a staff member of the National Resource for Computation in Chemistry at the Lawrence Berkeley National Laboratory.

He is the main author of the widely used HONDO program and a founding author of the GAMESS program for quantum chemical simulations.

Education and Credentials

  • Ph.D., Theoretical Chemistry, SUNY-Buffalo, 1976
  • Diplome d'ingenieur, Ecole Polytechnique, Paris, 1972

Affiliations and Professional Service

  • American Chemical Society
  • American Physical Society
  • American Association for the Advancement of Science

Awards and Recognitions

  • Elected a Fellow of American Association for the Advancement of Science, 2009
  • Appointed to the Advisory Board of the Journal of Physical Chemistry, 2009
  • Elected a Fellow of the American Physical Society, 2008
  • Elected a Member of the International Academy of Quantum Molecular Sciences, 2005
  • Appointed to AFOSR Chemical Sciences Review Panel (1992-1995), to DOE Peer Review Panel in Computational Biochemistry (1994), DoD Peer Review Panel in Common High Performance Computing Support Initiative, Computational Chemistry and Material Science (1996), Guest Professor, University of Hiroshima (2001-2003), Guest Professor, University of Tokyo (1996,2000), JSPS Fellow, University of Tokyo (1997), R&D 100 Award co-recipient for Molecular Science Software Suite (1999), Fullbright Distinguished Lecturer Award to Morocco (2003)

PNNL Publications


  • Chen S, MH Ho, RM Bullock, DL DuBois, M Dupuis, RJ Rousseau, and S Raugei. 2014. "Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation." ACS Catalysis 4(1):229-242.  doi:10.1021/cs401104w
  • Ginovska-Pangovska B, MH Ho, JC Linehan, Y Cheng, M Dupuis, S Raugei, and WJ Shaw. 2014. "Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase." Biochimica et Biophysica Acta--Bioenergetics 1837(1):131-138.  doi:10.1016/j.bbabio.2013.08.004


  • Appel AM, JE Bercaw, AB Bocarsly, H Dobbek, DL DuBois, M Dupuis, JG Ferry, E Fujita, R Hille, P Kenis, CA Kerfeld, RH Morris, CHF Peden, A Portis, S Ragsdale, TB Rauchfuss, J Reek, LC Seefeldt, RK Thauer, and GL Waldrop. 2013. "Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2." Chemical Reviews 113(8):6621-6658.  doi:10.1021/cr300463y
  • Devanathan R, NB Idupulapati, MD Baer, CJ Mundy, and M Dupuis. 2013. "Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane." Journal of Physical Chemistry B 117(51):16522-16529.  doi:10.1021/jp410229u
  • Gajdos F, H Oberhofer, M Dupuis, and J Blumberger. 2013. "On the inapplicability of electron-hopping models for the organic semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)." Journal of Physical Chemistry Letters 4(6):1012-1017.  doi:10.1021/jz400227c
  • Ho MH, S Chen, RJ Rousseau, M Dupuis, RM Bullock, and S Raugei. 2013. "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production." Chapter 6 in Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, vol. 1133, ed. G Fitzgerald and N Govind, pp. 89-111.  American Chemical Society, Washington, DC. 
  • Ho MH, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2013. "Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-based Electrocatalysts ." Journal of Chemical Theory and Computation 9(8):3505-3514.  doi:10.1021/ct400396s


  • Devanathan R, and M Dupuis. 2012. "Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?" Physical Chemistry Chemical Physics. PCCP 14(32):11281-11295.  doi:10.1039/C2CP24132C
  • Clark II JK, SJ Paddison, M Eikerling, M Dupuis, and TA Zawodzinski, Jr.. 2012. "A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers." Journal of Physical Chemistry A 116(7):1801-1813.  doi:10.1021/jp209822k
  • Devanathan R, NB Idupulapati, and M Dupuis. 2012. "Molecular modeling of the morphology and transport properties of two direct methanol fuel cell membranes: phenylated sulfonated poly(ether ether ketone ketone) versus Nafion." Journal of Materials Research 27(15):1927-1938.  doi:10.1557/jmr.2012.165
  • Dixon DA, M Dupuis, BC Garrett, JB Neaton, C Plata, MA Tarr, JF Tomb, and JT Golab. 2012. Harnessing the Department of Energy's High-Performance Computing Expertise to Strengthen the U.S. Chemical EnterprisePNNL-20896, Pacific Northwest National Laboratory, Richland, WA. 
  • Raugei S, S Chen, MH Ho, B Ginovska-Pangovska, RJ Rousseau, M Dupuis, DL DuBois, and RM Bullock. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18(21):6493-6506.  doi:10.1002/chem.201103346


  • Ginovska-Pangovska B, DM Camaioni, and M Dupuis. 2011. "About the Barriers to Reaction of CCl4 with HFeOH and FeCl2." Journal of Physical Chemistry A 115(31):8713-8720.  doi:10.1021/jp2019928
  • Idupulapati NB, R Devanathan, and M Dupuis. 2011. "Atomistic Simulations of Perfluoro Phosphonic and Phosphinic Acid Membranes and Comparisons to Nafion." Journal of Physical Chemistry B 115(12):2959-2969. 
  • Idupulapati NB, R Devanathan, and M Dupuis. 2011. "Molecular Structure and Transport Dynamics in Perfluoro Sulfonyl Imide Membranes ." Journal of Physics. Condensed Matter 23(23):Article No. 234106.  doi:10.1088/0953-8984/23/23/234106
  • Lins RD, R Devanathan, and M Dupuis. 2011. "Modeling the Nanophase Structural Dynamics of Phenylated Sulfonated Poly Ether Ether Ketone Ketone (Ph-SPEEKK) Membranes as a Function of Hydration." Journal of Physical Chemistry B 115(8):1817-1824 .  doi:10.1021/jp110331m
  • Chen S, RJ Rousseau, S Raugei, M Dupuis, DL DuBois, and RM Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30(22):6108-6118.  doi:10.1021/om200645x
  • Deskins NA, RJ Rousseau, and M Dupuis. 2011. "The Distribution of Ti3+ Surface Sites in Reduced TiO2." Journal of Physical Chemistry C 115(15):7562-7572. 
  • Dupuis M, S Chen, S Raugei, DL DuBois, and RM Bullock. 2011. "Comment on 'New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation'." Journal of Physical Chemistry A 115(18):4861-4865.  doi:10.1021/jp111479z
  • Henderson MA, NA Deskins, RT Zehr, and M Dupuis. 2011. "Generation of Organic Radicals During Photocatalytic Reactions on TiO2." Journal of Catalysis 279(1):205-212. 


  • Idupulapati NB, R Devanathan, and M Dupuis. 2010. "Ab Initio Study of Hydration and Proton Dissociation in Ionomer Membranes ." Journal of Physical Chemistry A 114(25):6904-6912. 
  • Chang TM, LX Dang, R Devanathan, and M Dupuis. 2010. "Structure and Dynamics of N, N-diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations." Journal of Physical Chemistry A 114(48):12764-12774.  doi:10.1021/jp108189z
  • Chen S, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2010. "Homogeneous Ni catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory ." Journal of Physical Chemistry A 114(48):12716-12724.  doi:10.1021/jp106800n
  • Deskins NA, RJ Rousseau, and M Dupuis. 2010. "Defining the Role of Excess Electrons in the Surface Chemistry of TiO2." Journal of Physical Chemistry C 114(13):5891-5897.  doi:10.1021/jp101155t
  • Devanathan R, A Venkatnathan, RJ Rousseau, M Dupuis, T Frigato, W Gu, and VH Helms. 2010. "Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane." Journal of Physical Chemistry B 114(43):13681-13690.  doi:10.1021/jp103398b
  • Du Y, NA Deskins, Z Zhang, Z Dohnalek, M Dupuis, and I Lyubinetsky. 2010. "Formation of O Adatom Pairs and Charge Transfer upon O-2 Dissociation on Reduced TiO2(110)." Physical Chemistry Chemical Physics. PCCP 12(24):6337-6344. 
  • Du Y, NA Deskins, Z Zhang, Z Dohnalek, M Dupuis, and I Lyubinetsky. 2010. "Water Interactions with Terminal Hydroxyls on TiO2 (110)." Journal of Physical Chemistry C 114(40):17080-17084.  doi:10.1021/jp1036876
  • Ellis PD, JA Sears, Jr, P Yang, M Dupuis, T Boron, V Pecoraro, T Stich, RD Britt, and AS Lipton. 2010. "Solid-State 55Mn NMR Spectroscopy of bis(µ-oxo)dimanganese(IV) [Mn2O2(salpn)2], a Model for the Oxygen Evolving Complex in Photosystem II." Journal of the American Chemical Society 132(47):16727-16729.  doi:10.1021/ja1054252
  • Lyubinetsky I, NA Deskins, Y Du, EK Vestergaard, DJ Kim, and M Dupuis. 2010. "Adsorption States and Mobility of TMAA Molecules on Reduced TiO2(110) Surface." Physical Chemistry Chemical Physics. PCCP 12(23):5986-5992. 
  • Lyubinetsky I, Y Du, NA Deskins, Z Zhang, Z Dohnalek, and M Dupuis. 2010. "Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110) Surfaces ." In International Symposium on Atomic Level Characterizations for New Materials and Devices.  Japan Society for the Promotion of Science, Tokyo, Japan. 
  • Yang JY, S Chen, WG Dougherty, WS Kassel, RM Bullock, DL DuBois, S Raugei, RJ Rousseau, M Dupuis, and M Rakowski DuBois. 2010. "Hydrogen Oxidation Catalysis by a Nickel Diphosphine Complex with Pendant tert-Butyl Amines." Chemical Communications 46:8618-8620.  doi:10.1039/C0CC03246H


  • Deskins NA, and M Dupuis. 2009. "Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory." Journal of Physical Chemistry C 113(1):346-358. 
  • Camaioni DM, B Ginovska, and M Dupuis. 2009. "Modeling the Reaction of Fe Atoms with CCl4 ." Journal of Physical Chemistry C 113(5):1830-1836. 
  • Deskins NA, D Mei, and M Dupuis. 2009. "Adsorption and diffusion of a single Pt atom on gamma-Al2O3 surfaces." Surface Science 603(17):2793-2807. 
  • Deskins NA, RJ Rousseau, and M Dupuis. 2009. "Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)." Journal of Physical Chemistry C 113(33):14583-14586 . 
  • Du Y, NA Deskins, Z Zhang, Z Dohnalek, M Dupuis, and I Lyubinetsky. 2009. "Imaging Consecutive Steps of O2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates." Journal of Physical Chemistry C 113(2):666-671. 
  • Du Y, NA Deskins, Z Zhang, Z Dohnalek, M Dupuis, and I Lyubinetsky. 2009. "Imaging Consecutive Steps of O2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates." Journal of Physical Chemistry C 113(2):666-671.  doi: 10.1021/jp807030n
  • Du Y, NA Deskins, Z Zhang, Z Dohnalek, M Dupuis, and I Lyubinetsky. 2009. "Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110)." Physical Review Letters 102(9):Art. No. 096102.  doi:10.1103/PhysRevLett.102.096102
  • Franz JA, SJ Lee, TA Bowden, MS Alnajjar, AM Appel, JC Birnbaum, TE Bitterwolf, and M Dupuis. 2009. "Activation of the S-H Group in Fe(µ2-SH)Fe Clusters: S-H Bond Strengths and Free Radical Reactivity of the Fe(µ2-SH)Fe Cluster." Journal of the American Chemical Society 131(42):15212-15224. 


  • Bylaska EJ, M Dupuis, and PG Tratnyek. 2008. "One-Electron-Transfer Reactions of Polychlorinated Ethylenes: Concerted and Stepwise Cleavages." Journal of Physical Chemistry A 112(16):3712-3721. 
  • Ginovska B, DM Camaioni, and M Dupuis. 2008. "The H2O2+OH ? HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation ." Journal of Chemical Physics 129(1):Article Number: 014506 . 
  • Ginovska B, DM Camaioni, M Dupuis, CA Schwerdtfeger, and Q Gilcrease. 2008. "Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo and Fluoro Functionalities." Journal of Physical Chemistry A 112(42):10604-10613.  doi:10.1021/jp804092v
  • Mei D, NA Deskins, M Dupuis, and Q Ge. 2008. "Density Functional Theory Study of Methanol Decomposition on the CeO2(110) Surface ." Journal of Physical Chemistry C 112(11):4257-4266. 
  • Furuhama A, M Dupuis, and K Hirao. 2008. "Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers." Physical Chemistry Chemical Physics. PCCP 10(15):2033-2042.  doi:10.1039/b713456h
  • Furuhama A, M Dupuis, and K Hirao. 2008. "Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers." Physical Chemistry Chemical Physics. PCCP 10(15):2033-2042.  doi:10.1039/b713456h
  • Kerisit SN, NA Deskins, KM Rosso, and M Dupuis. 2008. "A Shell Model for Atomistic Simulation of Charge Transfer in Titania." Journal of Physical Chemistry C 112(20):7678-7688.  doi:10.1021/jp8007865
  • Matsubara T, M Dupuis, and M Aida. 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 Deaminase." Journal of Computational Chemistry 29(3):458-465. 
  • Valiev M, EJ Bylaska, M Dupuis, and PG Tratnyek. 2008. "Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution." Journal of Physical Chemistry A 112(12):2713-2720.  doi:10.1021/jp7104709
  • Wang Z, C Liu, X Wang, MJ Marshall, JM Zachara, KM Rosso, M Dupuis, JK Fredrickson, SM Heald, and L Shi. 2008. "Kinetics of Reduction of Fe(III) Complexes by Outer Membrane Cytochromes MtrC and OmcA of Shewanella oneidensis MR-1." Applied and Environmental Microbiology 74(21):6746-6755.  doi:10.1128/AEM.01454-08


  • Deskins NA, and M Dupuis. 2007. "Electron Transport via Polaron Hopping in Bulk TiO2: a density functional theory characterization." Physical Review. B, Condensed Matter and Materials Physics 75(19):Art. No. 195212.  doi:10.1103/PhysRevB.75.195212
  • Deskins NA, SN Kerisit, KM Rosso, and M Dupuis. 2007. "Molecular Dynamics Characterization of Rutile-Anatase Interfaces." Journal of Physical Chemistry C 111(26):9290-9298.  doi:10.1021/jp0713211
  • Ginovska B, DM Camaioni, and M Dupuis. 2007. "Reaction Pathways and Excited States in H2O2+OH ? HO2+H2O : A New ab initio Investigation ." Journal of Chemical Physics 127(8):084309, 1-9.  doi:10.1063/1.2755765
  • Mei D, NA Deskins, and M Dupuis. 2007. "A Density Functional Theory Study of Formaldehyde Adsorption on Ceria." Surface Science 601(21):4993-5001.  doi:10.1016/j.susc.2007.08.027
  • Mei D, NA Deskins, M Dupuis, and Q Ge. 2007. "Methanol adsorption on the clean CeO2(111) surface: A density functional theory study." Journal of Physical Chemistry C 111(28):10514-10522. 
  • Tsai MK, K Kowalski, M Valiev, and M Dupuis. 2007. "Signature OH Absorption Spectrum from cluster Models of Solvation: a solvent-to-solute charge transfer state." Journal of Physical Chemistry A 111(42):10478-10482.  doi:10.1021/jp074617f
  • Venkatnathan A, R Devanathan, and M Dupuis. 2007. "Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility." Journal of Physical Chemistry B 111(25):7234-7244.  doi:10.1021/jp0700276
  • Devanathan R, A Venkatnathan, and M Dupuis. 2007. "Atomistic Simulation of Nafion Membrane: 2. Dynamics of Water Molecules and Hydronium Ions." Journal of Physical Chemistry B 111:13006-13013.  doi:10.1021/jp0761057
  • Devanathan R, A Venkatnathan, and M Dupuis. 2007. "Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure." Journal of Physical Chemistry B 111(28):8069-8079.  doi:10.1021/jp0726992
  • Glezakou VA, M Dupuis, and CJ Mundy. 2007. "Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight." Physical Chemistry Chemical Physics. PCCP 9(43):5752-5760.  doi:10.1039/b709752b
  • Kerisit SN, KM Rosso, M Dupuis, and M Valiev. 2007. "Molecular Computational Investigation of Electron Transfer Kinetics across Cytochrome-Iron Oxide Interfaces." Journal of Physical Chemistry C 111(30):11363-11375. 
  • Matsubara T, M Dupuis, and M Aida. 2007. "Ab Initio ONIOM-Molecular Dynamics (MD) Study on the Deamination Reaction by Cytidine Deaminase." Journal of Physical Chemistry B 111(33):9965-9974.  doi:10.1021/jp072732k
  • Matsubara T, M Dupuis, and M Aida. 2007. "The ONIOM molecular dynamics method for biochemical applications: cytidine deaminase." Chemical Physics Letters 437(1-3):138-142. 
  • Ohisa M, H Yamataka, M Dupuis, and M Aida. 2007. "Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method." Physical Chemistry Chemical Physics. PCCP 10:844-849.  doi:10.1039/b712565h
  • Valiev M, BC Garrett, MK Tsai, K Kowalski, SM Kathmann, GK Schenter, and M Dupuis. 2007. "Hybrid Approach for Free Energy Calculations with High-Level Methods: Application to the S(N)2 Reaction of CHCl3 and OH- in Water." Journal of Chemical Physics 127(5):51102 (1-4). 


  • Rosso KM, and M Dupuis. 2006. "Electron Transfer in Environmental Systems: A Frontier for Theoretical Chemistry ." Theoretical Chemistry Accounts 116(1-3):124-136.  doi:10.1007/s00214-005-0016-x
  • Smith DMA, KM Rosso, M Dupuis, M Valiev, and TP Straatsma. 2006. "Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation." Journal of Physical Chemistry B 110(31):15582-15588.  doi:10.1021/jp057068r
  • Du S, J Francisco, GK Schenter, TD Iordanov, BC Garrett, M Dupuis, and J Li. 2006. "The OH Radical-H2O Molecular Interaction Potential." Journal of Chemical Physics 124:224318 (15).  doi:10.1063/1.2200701
  • Feller DF, DA Dixon, TH Dunning, Jr, M Dupuis, D McClemore, KA Peterson, SS Xantheas, DE Bernholdt, TL Windus, G Chalasinski, R Fosada, J Olguim, KD Dobbs, D Frurip, WJ Stevens, N Rondan, JM Chase, and JA Nichols. 2006. Computational Thermochemistry and Benchmarking of Reliable MethodsPNNL-15863, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, EJ Bylaska, DA Dixon, M Dupuis, JW Halley, R Kawai, KM Rosso, JR Rustad, PE Smith, TP Straatsma, GA Voth, JH Weare, and DA Yuen. 2006. Computational Studies in Molecular Geochemistry and BiogeochemistryPNNL-15462, Pacific Northwest National Laboratory, Richland, WA. 
  • Furuhama A, M Dupuis, and K Hirao. 2006. "Reactions associated with ionization in water: a direct ab initio dynamics study of ionization in (H2O)17." Journal of Chemical Physics 124:164310.  doi:10.1063/1.2194904
  • Truhlar DG, C Cramer, J Gao, BC Garrett, M Dupuis, TP Straatsma, K Morokuma, TH Dunning, JR, YA Borisov, EE Arcia, and JS Thompson. 2006. Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the GroundwaterPNNL-16064, Pacific Northwest National Laboratory, Richland, WA. 


  • Bylaska EJ, M Dupuis, and PG Tratnyek. 2005. "Ab Initio Electronic Structure Study of One-Electron Reduction Of Polychlorinated Ethylenes ." Journal of Physical Chemistry A 109(26):5905-5916. 
  • Smith DMA, M Dupuis, and TP Straatsma. 2005. " Multiplet splittings and other properties from Density Functional Theory: An assessment in iron-porphyrin systems." Molecular Physics 103(2-3):273-278. 
  • Aida M, and M Dupuis. 2005. "Fundamental absorption frequency from quasi-classical direct ab initio molecular dynamics: diatomic molecule ." Chemical Physics Letters 401(1-3):170-174. 
  • Garrett BC, DA Dixon, DM Camaioni, DM Chipman, MA Johnson, CD Jonah, GA Kimmel, JH Miller, T Rescigno, PJ Rossky, SS Xantheas, SD Colson, AH Laufer, D Ray, PF Barbara, DM Bartels, KH Bowen, KH Becker, SE Bradforth, I Carmichael, JV Coe, LR Corrales, JP Cowin, M Dupuis, KB Eisenthal, JA Franz, MS Gutowski, KD Jordon, BD Kay, JA La Verne, SV Lymar, TE Madey, CW Mccurdy, D Meisel, S Mukamel, AR Nilsson, TM Orlando, NG Petrik, SM Pimblott, JR Rustad, GK Schenter, SJ Singer, A Tokmakoff, LS Wang, C Wittig, and TS Zwier. 2005. "Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances." Chemical Reviews 105(1):355-389.  doi:10.1021/cr030453x
  • Hirata S, M Valiev, M Dupuis, SS Xantheas, SI Sugiki, and H Sekino. 2005. "Fast Electron Correlation Methods for Molecular Clusters in the Ground and Excited States." Molecular Physics 103(15-16):2255-2265. 
  • Iordanova NI, M Dupuis, and KM Rosso. 2005. "Charge Transport in Metal Oxides: A Theoretical Study of Hematite a-Fe2O3 ." Journal of Chemical Physics 122(14):144305. 
  • Iordanova NI, M Dupuis, and KM Rosso. 2005. "Theoretical Characterization of Charge Transport in Chromia (a-Cr2O3)." Journal of Chemical Physics 123(7):074710 (1-11). 
  • Kolaski M, HM Lee, C Pak, M Dupuis, and KS Kim. 2005. "Ab Initio Molecular Dynamics simulations for an excited state of X-(H2O)3 (X=Cl,I) complexes." Journal of Physical Chemistry A 109(42):9419-9423. 
  • Miller JH, A Aceves Gaona, MB Ernst, M Haranczyk, MS Gutowski, ER Vorpagel, and M Dupuis. 2005. "Structure and Energetics of Clustered Damage Sites." In 3rd International Workshop on Space Radiation Research and 15th Annual NASA Space Radiation Health Investigators' Workshop, Port Jefferson, New York, May 16-20, 2004. In Radiation Research, vol. 164, no. 4 , pp. 582-585.  Radiation Research Society, Oak Brook. 
  • Watts JD, and M Dupuis. 2005. "A coupled-cluster analysis of the photoelectron spectrum of FeCl3." Molecular Physics 103(15-16):2223-2227. 


  • Dupuis M, and M Aida. 2004. "Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics." In Electronic Encyclopedia of Computational Chemistry, ed. P.v.R. Schleyer.  Wiley & Sons, Chichester, United Kingdom. 
  • Rosso KM, and M Dupuis. 2004. "Reorganization Energy Associated with Small Polaron Mobility in Iron Oxide." Journal of Chemical Physics 120(15):7050-7054. 
  • Autrey T, AK Brown, DM Camaioni, M Dupuis, NS Foster, and AD Getty. 2004. "Thermochemistry of Aqueous Hydroxyl Radical from Advances in Photoacoustic Calorimetry and ab Initio Continum Solvation Theory." Journal of the American Chemical Society 126(12):3680-3681. 
  • Franz JA, JC Birnbaum, DS Kolwaite, JC Linehan, DM Camaioni, and M Dupuis. 2004. "Activation of the Sulfhydryl Group by Mo Centers: Kinetics of Reaction of Benzyl Radical with a Binuclear Mo(mu-SH)Mo Complex and with Arene and Alkane Thiols." Journal of the American Chemical Society 126(21):6680-6691. 
  • Jaffe JE, M Dupuis, and MS Gutowski. 2004. "First-principles study of noncommutative band offsets at [alpha]-Cr2O3/[alpha]-Fe2O3(0001) interfaces." Physical Review. B, Condensed Matter and Materials Physics 69(20):205106. 
  • Rosso KM, DMA Smith, and M Dupuis. 2004. "Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions." Journal of Physical Chemistry A 108(24):5242-5248. 


  • Dupuis M, GK Schenter, BC Garrett, and EE Arcia. 2003. "Potentials of Mean Force With Ab Initio Mixed Hamiltonian Models of Solvation ." Journal of Molecular Structure - Theochem 632(1-3):173-183. 
  • Smith DMA, M Dupuis, ER Vorpagel, and TP Straatsma. 2003. "Characterization of Electronic Structure and Properties of a bis(histidine) Heme Model Complex." Journal of the American Chemical Society 125(9):2711-2717. 
  • Aida M, and M Dupuis. 2003. "IR and raman intensities in vibrational spectra from direct ab initio molecular dynamics: D2O as an illustration ." Journal of Molecular Structure - Theochem 633(2-3):247-255.  doi:10.1016/S0166-1280(03)00280-X
  • Ammal SC, H Yamataka, MA Aida, and M Dupuis. 2003. "Dynamics-Driven Reaction Pathway In An Intramolecular Rearrangement." Science 299:1555-1557. 
  • Camaioni DM, M Dupuis, and J. Bentley. 2003. "Theoretical Characterization of Oxoanion, XOmn-, Solvation." Journal of Physical Chemistry A 107:5778-5788.  doi:10/1021/jp0343537
  • Franz JA, M Dupuis, DM Camaioni, and JC Birnbaum. 2003. "Density functional theoretical study of the S-H bond strengths in organic thiols and a model MoS cluster." Chapter 059 FUEL in 226th National Meeting of the American Chemical Society, vol. 226, no. Part 1, p. U538.  American Chemical Society, Washington, DC. 
  • Rosso KM, DMA Smith, and M Dupuis. 2003. "An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes." Journal of Chemical Physics 118(14):6455-6466. 
  • Van Ginhoven RM, H Jonsson, KA Peterson, M Dupuis, and LR Corrales. 2003. "An Ab Initio Study of Self-Trapped Excitons in Alpha-Quartz." Journal of Chemical Physics 118(14):6582-6593. 
  • Windus TL, EJ Bylaska, M Dupuis, S Hirata, LA Pollack, DMA Smith, TP Straatsma, and E Apra. 2003. "NWChem: New Functionality." In 3rd International Conference on Computational Science; Lecture notes in computer science, vol. 2660, ed. Sloot, P., pp. 168-180.  Springer, Berlin, Germany. 
  • Yamataka H, M Aida, and M Dupuis. 2003. "Ab Initio Molecular Dynamics Studies on Substitution vs. Electron Transfer Reactions of Substituted Ketyl Radical Anions with Chloroalkanes: How Do the Two Products Form in a Borderline Mechanism? ." Journal of Physical Organic Chemistry 16(8):475-483. 


  • Dupuis M, MA Aida, Y Kawashima, and K Hirao. 2002. "Polarizable Mixed Hamiltonian Model of Electronic Structure for Micro-solvated Excited States. I. Energy and Gradients Formulation and Application to Formaldehyde (1A2). ." Journal of Chemical Physics 117(3):1242-1255. 
  • Dupuis M, Y Kawashima, and K Hirao. 2002. " A Polarizable Mixed Hamiltonian Model of Electronic Structure for Solvated Excited States: II. Application to the Blue Shift of the H2CO (1)(pi(*)<-n) Excitation in Water. ." Journal of Chemical Physics 117(3):1256-1268. 
  • Chipman DM, and M Dupuis. 2002. "Implementation of solvent reaction fields for electronic structure." Theoretical Chemistry Accounts 107(2):90-102. 
  • Garrett BC, EE Arcia, YA Borisov, C Cramer, TH Dunning, Jr, M Dupuis, J Gao, K Morokuma, TP Straatsma, JC Thompson, and DG Truhlar. 2002. Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the GroundwaterPNNL-14010, Pacific Northwest National Laboratory, Richland, WA. 
  • Garrett BC, R Bianco, LX Dang, DA Dixon, M Dupuis, J Francisco, B Gertner, JT Hynes, SM Kathmann, TJ Lee, A Morita, KA Peterson, GK Schenter, JH Seinfeld, and SS Xantheas. 2002. A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the TropospherePNNL-14009, Pacific Northwest National Laboratory, Richland, WA. 
  • Kawashima Y, M Dupuis, and K Hirao. 2002. "Monte Carlo Micro-Solvation Simulations For Excited States using a Mixed-Hamiltonian Model with Polarizable and Vibrating Waters: Application to the Blueshift of the H2CO (1)(pi(*)<-n) Excitation. ." Journal of Chemical Physics 117:248-257. 
  • Yamataka H, MA Aida, and M Dupuis. 2002. "Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations ." Chemical Physics Letters 353(3-4):310-316. 


  • Disselkamp RS, and M Dupuis. 2001. "A Temperature-Dependent Study of the Ozonolysis of Propene." Journal of Atmospheric Chemistry 40(3):231-245. 
  • Dupuis M, and A Marquez. 2001. "The Rys Quadrature Revisited: A Novel Formulation for the Efficient Computation of Electron Repulsion Integrals over Gaussian Functions." Journal of Chemical Physics 114(5):2067-2078. 


  • Aida M, H Yamataka, and M Dupuis. 2000. "Critical Assessment of the Hybrid QM/MM-pol-vib Approach: Small Water Clusters Using Polarizable Flexible Water Potentials." International Journal of Quantum Chemistry 77(1):199. 
  • Feller DF, M Dupuis, and BC Garrett. 2000. "Barrier for the H2CO --> H2 + CO reaction: A discrepancy between high-level electronic structure calculations and experiment." Journal of Chemical Physics 113(1):218-226. 
  • Kendall RA, E Apra, DE Bernholdt, EJ Bylaska, M Dupuis, GI Fann, RJ Harrison, J Ju, JA Nichols, J Nieplocha, TP Straatsma, TL Windus, and AT Wong. 2000. "High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application." Computer Physics Communications 128(1 - 2):260 - 283. 


  • Dupuis M, and JB Nicholas. 1999. "On the Electronic Structure on Si3O2 and its Anion." Molecular Physics 96(4):549-553. 
  • Aida M, H Yamataka, and M Dupuis. 1999. "Ab Initio MD Simulations on the Prototype of Methyl Chloride Hydrolysis with Explicit Consideration of Three Water Molecules: A Comparison of MD Trajectories with the IRC Path." Theoretical Chemistry Accounts 102(1-6):262-271. 
  • Dixon DA, TH Dunning, JR, M Dupuis, DF Feller, DK Gracio, RJ Harrison, DR Jones, RA Kendall, JA Nichols, KL Schuchardt, and TP Straatsma. 1999. "Computational Chemistry in the Environmental Molecular Sciences Laboratory." In High-Performance Computing, vol. 3, no. , ed. RJ Allan, MF Guest, AD Simpson, DS Henty, D Nicole, pp. 215-228.  Kluwer Academic/Plenum Pulishers, New York, NY. 
  • Yamataka H, M Aida, and M Dupuis. 1999. "One Transition State Leading to Two Product States: Ab Initio Molecular Dynamics Simulations of the Reaction of Formaldehyde Radical Anion and Methl Chloride." Chemical Physics Letters 300(5-6):583-587. 

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