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• L. Rassouli, M. Shakiba, A. V. Akimov, X. Y. Ma, M. Dupuis, “Excitons in Hematite Fe₂O₃: Short-Time Dynamics from TD-DFT and Non-Adiabatic Dynamics Theories”, J. Phys. Chem. C (2024).
• L. Rassouli, M. Dupuis, “Electronic Structure of Excitons in Hematite Fe₂O₃”, J. Phys. Chem. C 128, 743-758 (2024).
• Y. Liu, X. Y. Wang, X. Y. Ma, C. Li, M. Dupuis, “DFT Electronic Structure and Vibrational Signatures of Intermediates in Water Oxidation on Perovskite NaTaO₃”, J. Phys. Chem. C 127, 21514-21525 (2023).
• X. R. An, T. T. Yao, Y. Liu, G. F. Long, A. Q. Wang, Z. D. Feng, M. Dupuis, C. Li, “Hydrogen Evolution Reaction on Single-Atom Pt Doped in Ni Matrix under Strong Alkaline Condition”, J. Phys. Chem. Lett. 14, 8121-8128 (2023).
• J. M. Andre, P. S. Bagus, M. Dupuis, “Preface to special issue on advances in quantum chemistry Preface”, J. Phys.-Condes. Matter 34, 440401 (2022).
• R. S. Haider, S. Y. Wang, Y. Y. Gao, A. S. Malik, N. Ta, H. Li, B. Zeng, M. Dupuis, F. T. Fan, C. Li, “Boosting photocatalytic water oxidation by surface plasmon resonance of Ag(x)Au1-x alloy nanoparticles”, Nano Energy 87, 106189 (2021).
• C. Y. Shao, A. S. Malik, J. F. Han, D. Li, M. Dupuis, X. Zong, C. Li, “Oxygen vacancy engineering with flame heating approach towards enhanced photoelectrochemical water oxidation on WO3 photoanode”, Nano Energy 77, 105190 (2020).
• T. F. Liu, M. S. Cui, M. Dupuis, “Hole Polaron Transport in Bismuth Vanadate BiVO4 from Hybrid Density Functional Theory”, J. Phys. Chem. C 124, 23038-23044 (2020).
• P. K. Behara, M. Dupuis, “Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling”, Phys. Chem. Chem. Phys. 22, 10609-10623 (2020).
• Q. Ding, Y. Liu, T. Chen, X. Y. Wang, Z. C. Feng, X. L. Wang, M. Dupuis, C. Li, “Unravelling the water oxidation mechanism on NaTaO3-based photocatalysts”, Journal of Materials Chemistry A 8, 6812-6821 (2020).
• C. Horvatits, D. Li, M. Dupuis, E. A. Kyriakidou, E. Walker, “Ethylene and Water Co-Adsorption on Ag/SSZ-13 Zeolites: A Theoretical Study”, J. Phys. Chem. C 124, 7295-7306 (2020).
• A. S. Malik, T. F. Liu, M. Dupuis, R. G. Li, C. Li, “Water Oxidation on TiO2: A Comparative DFT Study of 1e(-), 2e(-), and 4e(-) Processes on Rutile, Anatase, and Brookite”, J. Phys. Chem. C 124, 8094-8100 (2020).
• C. M. Ding, C. C. Feng, Y. H. Mei, F. Y. Liu, H. Wang, M. Dupuis, C. Li, “Carbon nitride embedded with transition metals for selective electrocatalytic CO2 reduction”, Appl. Catal. B-Environ. 268, 118391 (2020).
• W. J. Fan, B. Q. Zhang, X. Y. Wang, W. G. Ma, D. Li, Z. L. Wang, M. Dupuis, J. Y. Shi, S. J. Liao, C. Li, “Efficient hydrogen peroxide synthesis by metal-free polyterthiophene via photoelectrocatalytic dioxygen reduction”, Energy Environ. Sci. 13, 238-245 (2020).
• T. F. Liu, Q. Y. Zhao, C. Li, Y. Lyu, M. Dupuis, “Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis”, J. Phys. Chem. C 123, 20142-20151 (2019).
• X. P. Tao, Y. Y. Gao, S. Y. Wang, X. Y. Wang, Y. Liu, Y. Zhao, F. T. Fan, M. Dupuis, R. G. Li, C. Li, “Interfacial Charge Modulation: An Efficient Strategy for Boosting Spatial Charge Separation on Semiconductor Photocatalysts”, Adv. Energy Mater. 9, 1803951 (2019).
• V. Pasumarthi, T. F. Liu, M. Dupuis, C. Li, “Charge carrier transport dynamics in W/Mo-doped BiVO4: first principles-based mesoscale characterization”, Journal of Materials Chemistry A 7, 3054-3065 (2019).
• M. Dupuis, M. Nallapu, “Maximal Orbital Analysis of Molecular Wavefunctions”, J. Comput. Chem. 40, 39-50 (2019).
• J. Q. Guan, Z. Y. Duan, F. X. Zhang, S. D. Kelly, R. Si, M. Dupuis, Q. G. Huang, J. Q. Chen, C. H. Tang, C. Li, “Water oxidation on a mononuclear manganese heterogeneous catalyst”, Nature Catalysis 1, 870-877 (2018).
• T. F. Liu, Z. C. Feng, Q. Y. Li, J. J. Yang, C. Li, M. Dupuis, “Role of Oxygen Vacancies on Oxygen Evolution Reaction Activity: beta-Ga2O3 as a Case Study”, Chem. Mat. 30, 7714-7726 (2018).
• Y. Liu, H. G. Zhang, P. K. Behara, X. Y. Wang, D. W. Zhu, S. Ding, S. P. Ganesh, M. Dupuis, G. Wu, M. T. Swihart, “Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter”, ACS Appl. Mater. Interfaces 10, 42417-42426 (2018).
• T. F. Liu, V. Pasumarthi, C. Laporte, Z. C. Feng, Q. Y. Li, J. J. Yang, C. Li, M. Dupuis, “Bimodal hole transport in bulk BiVO4 from computation”, Journal of Materials Chemistry A 6, 3714-3723 (2018).
• Z. Chen, Z. Y. Duan, Z. L. Wang, X. Y. Liu, L. Gu, F. X. Zhang, M. Dupuis, C. Li, “Amorphous Cobalt Oxide Nanoparticles as Active Water-Oxidation Catalysts”, ChemCatChem 9, 3641-3645 (2017).
• A. J. Comish, B. Ginovska, A. Thelen, J. C. S. da silva, T. A. Soares, S. Raugei, M. Dupuis, W. J. Shaw, E. L. Hegg, “Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase”, Biochemistry 55, 3165-3173 (2016).
• T. F. Liu, M. Dupuis, C. Li, “Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate”, J. Phys. Chem. C 120, 6930-6937 (2016).
• T. F. Liu, X. Zhou, M. Dupuis, C. Li, “The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory”, Phys. Chem. Chem. Phys. 17, 23503-23510 (2015).
• B. Ginovska-pangovska, M. H. Ho, J. C. Linehan, Y. H. Cheng, M. Dupuis, S. Raugei, W. J. Shaw, “Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase”, Biochim. Biophys. Acta-Bioenerg. 1837, 131-138 (2014).
• S. T. Chen, M. H. Ho, R. M. Bullock, D. L. Dubois, M. Dupuis, R. Rousseau, S. Raugei, “Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H-2 Production and Oxidation”, ACS Catalysis 4, 229-242 (2014).
• N. Kumar, D. M. Camaioni, M. Dupuis, S. Raugei, A. M. Appel, “Mechanistic insights into hydride transfer for catalytic hydrogenation of CO2 with cobalt cornplexes”, Dalton Trans. 43, 11803-11806 (2014).
• F. Gajdos, S. Valner, F. Hoffmann, J. Spencer, M. Breuer, A. Kubas, M. Dupuis, J. Blumberger, “Ultrafast Estimation of Electronic Couplings for Electron Transfer between pi-Conjugated Organic Molecules”, J. Chem. Theory Comput. 10, 4653-4660 (2014).
• M. H. Ho, S. T. Chen, R. Rousseau, M. Dupuis, R. M. Bullock, S. Raugei, "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production", ACS Symp. Ser. 1133, 89-111 (2013). abstract
• F. Gajdos, H. Oberhofer, M. Dupuis, J. Blumberger, “On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)”, J. Phys. Chem. Lett. 4, 1012-1017 (2013).
• M. H. Ho, S. Raugei, R. Rousseau, M. Dupuis, R. M. Bullock, “Evaluation of the Role of Water in the H-2 Bond Formation by Ni(II)-Based Electrocatalysts”, J. Chem. Theory Comput. 9, 3505-3514 (2013).
• A. M. Appel, J. E. Bercaw, A. B. Bocarsly, H. Dobbek, D. L. Dubois, M. Dupuis, J. G. Ferry, E. Fujita, R. Hille, P. J. A. Kenis, C. A. Kerfeld, R. H. Morris, C. H. F. Peden, A. R. Portis, S. W. Ragsdale, T. B. Rauchfuss, J. N. H. Reek, L. C. Seefeldt, R. K. Thauer, G. L. Waldrop, “Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation”, Chem. Rev. 113, 6621-6658 (2013).
• R. Devanathan, N. Idupulapati, M. D. Baer, C. J. Mundy, M. Dupuis, “Ab Initio Molecular Dynamics Simulation of Proton Hopping in a Model Polymer Membrane”, J. Phys. Chem. B 117, 16522-16529 (2013).
• R. Devanathan, M. Dupuis, “Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes?”, Phys. Chem. Chem. Phys. 14, 11281-11295 (2012).
• J. K. Clark, S. J. Paddison, M. Eikerling, M. Dupuis, T. A. Zawodzinski, “A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers”, J. Phys. Chem. A 116, 1801-1813 (2012).
• S. Raugei, S. T. Chen, M. H. Ho, B. Ginovska-pangovska, R. J. Rousseau, M. Dupuis, D. L. Dubois, R. M. Bullock, “The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes”, Chem.-Eur. J. 18, 6493-6506 (2012).
• R. Devanathan, N. Idupulapati, M. Dupuis, “Molecular modeling of the morphology and transport properties of two direct methanol fuel cell membranes: Phenylated sulfonated poly(ether ether ketone ketone) versus Nafion”, J. Mater. Res. 27, 1927-1938 (2012).
• G. P. A. Nobre, F. S. Dietrich, J. E. Escher, I. J. Thompson, M. Dupuis, J. Terasaki, J. Engel, “Toward a microscopic reaction description based on energy-density-functional structure models”, Phys. Rev. C 84, 064609 (2011).
• R. D. Lins, R. Devanathan, M. Dupuis, “Modeling the Nanophase Structural Dynamics of Phenylated Sulfonated Poly Ether Ether Ketone Ketone (Ph-SPEEKK) Membranes As a Function of Hydration”, J. Phys. Chem. B 115, 1817-1824 (2011).
• N. Idupulapati, R. Devanathan, M. Dupuis, “Atomistic Simulations of Perfluoro Phosphonic and Phosphinic Acid Membranes and Comparisons to Nafion”, J. Phys. Chem. B 115, 2959-2969 (2011).
• M. A. Henderson, N. A. Deskins, R. T. Zehr, M. Dupuis, “Generation of organic radicals during photocatalytic reactions on TiO2”, J. Catal. 279, 205-212 (2011).
• N. A. Deskins, R. Rousseau, M. Dupuis, “Distribution of Ti3+ Surface Sites in Reduced TiO2”, J. Phys. Chem. C 115, 7562-7572 (2011).
• M. Dupuis, S. T. Chen, S. Raugei, D. L. Dubois, R. M. Bullock, “Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation"”, J. Phys. Chem. A 115, 4861-4865 (2011).
• N. Idupulapati, R. Devanathan, M. Dupuis, “Molecular structure and transport dynamics in perfluoro sulfonyl imide membranes”, J. Phys.-Condes. Matter 23, 234106 (2011).
• B. Ginovska-pangovska, D. M. Camaioni, M. Dupuis, “About the Barriers to Reaction of CCl4 with HFeOH and FeCl2”, J. Phys. Chem. A 115, 8713-8720 (2011).
• S. T. Chen, R. Rousseau, S. Raugei, M. Dupuis, D. L. Dubois, R. M. Bullock, “Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations”, Organometallics 30, 6108-6118 (2011).
• G. P. A. Nobre, F. S. Dietrich, J. E. Escher, I. J. Thompson, M. Dupuis, J. Terasaki, J. Engel, “Coupled-Channel Calculation of Nonelastic Cross Sections Using a Density-Functional Structure Model”, Phys. Rev. Lett. 105, 202502 (2010).
• Y. G. Du, N. A. Deskins, Z. R. Zhang, Z. Dohnalek, M. Dupuis, I. Lyubinetsky, “Formation of O adatom pairs and charge transfer upon O-2 dissociation on reduced TiO2(110)”, Phys. Chem. Chem. Phys. 12, 6337-6344 (2010).
• I. Lyubinetsky, N. A. Deskins, Y. G. Du, E. K. Vestergaard, D. J. Kim, M. Dupuis, “Adsorption states and mobility of trimethylacetic acid molecules on reduced TiO2(110) surface”, Phys. Chem. Chem. Phys. 12, 5986-5992 (2010).
• J. Y. Yang, S. T. Chen, W. G. Dougherty, W. S. Kassel, R. M. Bullock, D. L. Dubois, S. Raugei, R. Rousseau, M. Dupuis, M. R. Dubois, “Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines”, Chem. Commun. 46, 8618-8620 (2010).
• N. A. Deskins, R. Rousseau, M. Dupuis, “Defining the Role of Excess Electrons in the Surface Chemistry of TiO2”, J. Phys. Chem. C 114, 5891-5897 (2010).
• N. Idupulapati, R. Devanathan, M. Dupuis, “Ab Initio Study of Hydration and Proton Dissociation in Ionomer Membranes”, J. Phys. Chem. A 114, 6904-6912 (2010).
• Y. G. Du, N. A. Deskins, Z. R. Zhang, Z. Dohnalek, M. Dupuis, I. Lyubinetsky, “Water Interactions with Terminal Hydroxyls on TiO2(110)”, J. Phys. Chem. C 114, 17080-17084 (2010).
• R. Devanathan, A. Venkatnathan, R. Rousseau, M. Dupuis, T. Frigato, W. Gu, V. Helms, “Atomistic Simulation of Water Percolation and Proton Hopping in Nation Fuel Cell Membrane”, J. Phys. Chem. B 114, 13681-13690 (2010).
• P. D. Ellis, J. A. Sears, P. Yang, M. Dupuis, T. T. Boron, V. L. Pecoraro, T. A. Stich, R. D. Britt, A. S. Lipton, “Solid-State Mn-55 NMR Spectroscopy of Bis(mu-oxo)dimanganese(IV) [Mn2O2(salpn)(2)], a Model for the Oxygen Evolving Complex in Photosystem II”, J. Am. Chem. Soc. 132, 16727-16729 (2010).
• T. M. Chang, L. X. Dang, R. Devanathan, M. Dupuis, “Structure and Dynamics of N,N-Diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations”, J. Phys. Chem. A 114, 12764-12774 (2010).
• S. T. Chen, S. Raugei, R. Rousseau, M. Dupuis, R. M. Bullock, “Homogeneous Ni Catalysts for H-2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory”, J. Phys. Chem. A 114, 12716-12724 (2010).
• N. A. Deskins, M. Dupuis, “Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory”, J. Phys. Chem. C 113, 346-358 (2009).
• Y. G. Du, N. A. Deskins, Z. R. Zhang, Z. Dohnalek, M. Dupuis, I. Lyubinetsky, “Imaging Consecutive Steps of O-2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates”, J. Phys. Chem. C 113, 666-671 (2009).
• D. M. Camaioni, B. Ginovska, M. Dupuis, “Modeling the Reaction of Fe Atoms with CCl4”, J. Phys. Chem. C 113, 1830-1836 (2009).
• Y. Du, N. A. Deskins, Z. Zhang, Z. Dohnalek, M. Dupuis, I. Lyubinetsky, “Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110)”, Phys. Rev. Lett. 102, 096102 (2009).
• N. A. Deskins, R. Rousseau, M. Dupuis, “Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)”, J. Phys. Chem. C 113, 14583-14586 (2009).
• N. A. Deskins, D. H. Mei, M. Dupuis, “Adsorption and diffusion of a single Pt atom on gamma-Al2O3 surfaces”, Surf. Sci. 603, 2793-2807 (2009).
• J. A. Franz, S. J. Lee, T. A. Bowden, M. S. Alnajjar, A. M. Appel, J. C. Birnbaum, T. E. Bitterwolf, M. Dupuis, “Activation of the S-H Group in Fe(mu(2)-SH)Fe Clusters: S-H Bond Strengths and Free Radical Reactivity of the Fe(mu(2)-SH)Fe Cluster”, J. Am. Chem. Soc. 131, 15212-15224 (2009).
• I. J. Thompson, F. S. Dietrich, J. E. Escher, M. Dupuis, "Compound nucleus contributions to the optical potential", AIP Conference Proceedings 1005, 135-139 (2008). abstract
• M. Dupuis, S. Karataglidis, E. Bauge, J. P. Delaroche, D. Gogny, “Challenging nuclear structure models through a microscopic description of proton inelastic scattering off Pb-208”, Phys. Lett. B 665, 152-156 (2008).
• A. Furuhama, M. Dupuis, K. Hirao, “Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers”, Phys. Chem. Chem. Phys. 10, 2033-2042 (2008).
• M. Ohisa, H. Yamataka, M. Dupuis, M. Aida, “Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method”, Phys. Chem. Chem. Phys. 10, 844-849 (2008).
• T. Matsubara, M. Dupuis, M. Aida, “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”, J. Comput. Chem. 29, 458-465 (2008).
• D. Mei, N. A. Deskins, M. Dupuis, Q. F. Ge, “Density functional theory study of methanol decomposition on the CeO2(110) surface”, J. Phys. Chem. C 112, 4257-4266 (2008).
• M. Valiev, E. J. Bylaska, M. Dupuis, P. G. Tratnyek, “Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution”, J. Phys. Chem. A 112, 2713-2720 (2008).
• E. J. Bylaska, M. Dupuis, P. G. Tratnyek, “One-electron-transfer reactions of polychlorinated ethylenes: Concerted and stepwise cleavages”, J. Phys. Chem. A 112, 3712-3721 (2008).
• S. Kerisit, N. A. Deskins, K. M. Rosso, M. Dupuis, “A shell model for atomistic simulation of charge transfer in titania”, J. Phys. Chem. C 112, 7678-7688 (2008).
• B. Ginovska, D. M. Camaioni, M. Dupuis, “The H(2)O(2)+OH -> HO(2)+H(2)O reaction in aqueous solution from a charge-dependent continuum model of solvation”, J. Chem. Phys. 129, 014506 (2008).
• B. Ginovska, D. M. Camaioni, M. Dupuis, C. A. Schwerdtfeger, Q. Gil, “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”, J. Phys. Chem. A 112, 10604-10613 (2008).
• Z. M. Wang, C. X. Liu, X. L. Wang, M. J. Marshall, J. M. Zachara, K. M. Rosso, M. Dupuis, J. K. Fredrickson, S. Heald, L. Shi, “Kinetics of Reduction of Fe(III) Complexes by Outer Membrane Cytochromes MtrC and OmcA of Shewanella oneidensis MR-1”, Appl. Environ. Microbiol. 74, 6746-6755 (2008).
• V. A. Glezakou, M. Dupuis, C. J. Mundy, “Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight”, Phys. Chem. Chem. Phys. 9, 5752-5760 (2007).
• T. Matsubara, M. Dupuis, M. Aida, “The ONIOM molecular dynamics method for biochemical applications: Cytidine deaminase”, Chem. Phys. Lett. 437, 138-142 (2007).
• N. A. Deskins, M. Dupuis, “Electron transport via polaron hopping in bulk TiO2: A density functional theory characterization”, Phys. Rev. B 75, 195212 (2007).
• A. Venkatnathan, R. Devanathan, M. Dupuis, “Atomistic simulations of hydrated Nafion and temperature effects on hydronium ion mobility”, J. Phys. Chem. B 111, 7234-7244 (2007).
• N. A. Deskins, S. Kerisit, K. M. Rosso, M. Dupuis, “Molecular dynamics characterization of rutile-anatase interfaces”, J. Phys. Chem. C 111, 9290-9298 (2007).
• D. Mei, N. A. Deskins, M. Dupuis, Q. Ge, “Methanol adsorption on the clean CeO2(111) surface: A density functional theory study”, J. Phys. Chem. C 111, 10514-10522 (2007).
• R. Devanathan, A. Venkatnathan, M. Dupuis, “Atomistic simulation of nafion membrane: I. Effect of hydration on membrane nanostructure”, J. Phys. Chem. B 111, 8069-8079 (2007).
• S. Kerisit, K. M. Rosso, M. Dupuis, M. Valiev, “Molecular computational investigation of electron-transfer kinetics across cytochrome-iron oxide interfaces”, J. Phys. Chem. C 111, 11363-11375 (2007).
• M. Valiev, B. C. Garrett, M. K. Tsai, K. Kowalski, S. M. Kathmann, G. K. Schenter, M. Dupuis, “Hybrid approach for free energy calculations with high-level methods: Application to the S(N)2 reaction of CHCl3 and OH- in water”, J. Chem. Phys. 127, 051102 (2007).
• T. Matsubara, M. Dupuis, M. Aida, “Ab initio ONIOM-Molecular dynamics (MD) study on the deamination reaction by cytidine deaminase”, J. Phys. Chem. B 111, 9965-9974 (2007).
• B. Ginovska, D. M. Camaioni, M. Dupuis, “Reaction pathways and excited states in H2O2+OH -> HO2+H2O: A new ab initio investigation”, J. Chem. Phys. 127, 084309 (2007).
• M. K. Tsai, K. Kowalski, M. Valiev, M. Dupuis, “Signature OH absorption spectrum from cluster models of solvation: A solvent-to-solute charge transfer state”, J. Phys. Chem. A 111, 10478-10482 (2007).
• D. H. Mei, N. A. Deskins, M. Dupuis, “A density functional theory study of formaldehyde adsorption on ceria”, Surf. Sci. 601, 4993-5001 (2007).
• R. Devanathan, A. Venkatnathan, M. Dupuis, “Atomistic simulation of nafion membrane. 2. Dynamics of water molecules and hydronium ions”, J. Phys. Chem. B 111, 13006-13013 (2007).
• A. Furuhama, M. Dupuis, K. Hirao, “Reactions associated with ionization in water: A direct ab initio dynamics study of ionization in (H2O)(17)”, J. Chem. Phys. 124, 164310 (2006).
• S. Y. Du, J. S. Francisco, G. K. Schenter, T. D. Iordanov, B. C. Garrett, M. Dupuis, J. Li, “The OH radical-H2O molecular interaction potential”, J. Chem. Phys. 124, 224318 (2006).
• K. M. Rosso, M. Dupuis, “Electron transfer in environmental systems: a frontier for theoretical chemistry”, Theor. Chem. Acc. 116, 124-136 (2006).
• D. M. A. Smith, K. M. Rosso, M. Dupuis, M. Valiev, T. P. Straatsma, “Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation”, J. Phys. Chem. B 110, 15582-15588 (2006).
• D. M. A. Smith, M. Dupuis, T. P. Straatsma, “Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems”, Mol. Phys. 103, 273-278 (2005).
• B. C. Garrett, D. A. Dixon, D. M. Camaioni, D. M. Chipman, M. A. Johnson, C. D. Jonah, G. A. Kimmel, J. H. Miller, T. N. Rescigno, P. J. Rossky, S. S. Xantheas, S. D. Colson, A. H. Laufer, D. Ray, P. F. Barbara, D. M. Bartels, K. H. Becker, H. Bowen, S. E. Bradforth, I. Carmichael, J. V. Coe, L. R. Corrales, J. P. Cowin, M. Dupuis, K. B. Eisenthal, J. A. Franz, M. S. Gutowski, K. D. Jordan, B. D. Kay, J. A. Laverne, S. V. Lymar, T. E. Madey, C. W. Mccurdy, D. Meisel, S. Mukamel, A. R. Nilsson, T. M. Orlando, N. G. Petrik, S. M. Pimblott, J. R. Rustad, G. K. Schenter, S. J. Singer, A. Tokmakoff, L. S. Wang, C. Wittig, T. S. Zwier, “Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances”, Chem. Rev. 105, 355-389 (2005).
• M. Aida, M. Dupuis, “Fundamental absorption frequency from quasi-classical direct ab initio molecular dynamics: diatomic molecule”, Chem. Phys. Lett. 401, 170-174 (2005).
• N. Iordanova, M. Dupuis, K. M. Rosso, “Charge transport in metal oxides: A theoretical study of hematite alpha-Fe2O3”, J. Chem. Phys. 122, 144305 (2005).
• E. J. Bylaska, M. Dupuis, P. G. Tratnyek, “Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes”, J. Phys. Chem. A 109, 5905-5916 (2005).
• S. Hirata, M. Valiev, M. Dupuis, S. S. Xantheas, S. Sugiki, H. Sekino, “Fast electron correlation methods for molecular clusters in the ground and excited states”, Mol. Phys. 103, 2255-2265 (2005).
• J. D. Watts, M. Dupuis, “A coupled-cluster analysis of the photoelectron spectrum of FeCl3-”, Mol. Phys. 103, 2223-2227 (2005).
• N. Iordanova, M. Dupuis, K. M. Rosso, “Theoretical characterization of charge transport in chromia (alpha-Cr2O3)”, J. Chem. Phys. 123, 074710 (2005).
• J. H. Miller, A. Aceves-gaona, M. B. Ernst, M. Haranczyk, M. Gutowski, E. R. Vorpagel, M. Dupuis, “Structure and energetics of clustered damage sites”, Radiat. Res. 164, 582-585 (2005).
• T. Autrey, A. K. Brown, D. M. Camaioni, M. Dupuis, N. S. Foster, A. Getty, “Thermochemistry of aqueous hydroxyl radical from advances in photoacoustic calorimetry and ab initio continuum solvation theory”, J. Am. Chem. Soc. 126, 3680-3681 (2004).
• K. M. Rosso, M. Dupuis, “Reorganization energy associated with small polaron mobility in iron oxide”, J. Chem. Phys. 120, 7050-7054 (2004).
• J. E. Jaffe, M. Dupuis, M. Gutowski, “First-principles study of noncommutative band offsets at alpha-Cr2O3/alpha-Fe2O3(0001) interfaces”, Phys. Rev. B 69, 205106 (2004).
• J. A. Franz, J. C. Birnbaum, D. S. Kolwaite, J. C. Linehan, D. M. Camaioni, M. Dupuis, “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”, J. Am. Chem. Soc. 126, 6680-6691 (2004).
• K. M. Rosso, D. M. A. Smith, M. Dupuis, “Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions”, J. Phys. Chem. A 108, 5242-5248 (2004).
• T. L. Windus, E. J. Bylaska, M. Dupuis, S. Hirata, L. Pollack, D. M. Smith, T. P. Straatsma, E. Apra, "NWChem: New functionality", LECTURE NOTES IN COMPUTER SCIENCE 2660, 168-177 (2003). abstract
• D. M. A. Smith, M. Dupuis, E. R. Vorpagel, T. P. Straatsma, “Characterization of electronic structure and properties of a bis(histidine) heme model complex”, J. Am. Chem. Soc. 125, 2711-2717 (2003).
• S. C. Ammal, H. Yamataka, M. Aida, M. Dupuis, “Dynamics-driven reaction pathway in an intramolecular rearrangement”, Science 299, 1555-1557 (2003).
• R. M. Van ginhoven, H. Jonsson, K. A. Peterson, M. Dupuis, L. R. Corrales, “An ab initio study of self-trapped excitons in alpha-quartz”, J. Chem. Phys. 118, 6582-6593 (2003).
• K. M. Rosso, D. M. A. Smith, M. Dupuis, “An ab initio model of electron transport in hematite (alpha-Fe2O3) basal planes”, J. Chem. Phys. 118, 6455-6466 (2003).
• D. M. Camaioni, M. Dupuis, J. Bentley, “Theoretical characterization of oxoanion, XOmn-, solvation”, J. Phys. Chem. A 107, 5778-5788 (2003).
• H. Yamataka, M. Aida, M. Dupuis, “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?”, J. Phys. Org. Chem. 16, 475-483 (2003).
• M. Dupuis, G. K. Schenter, B. G. Garrett, E. E. Arcia, “Potentials of mean force with ab initio mixed Hamiltonian models of solvation”, Theochem-J. Mol. Struct. 632, 173-183 (2003).
• M. Aida, M. Dupuis, “IR and Raman intensities in vibrational spectra from direct ab initio molecular dynamics: D2O as an illustration”, Theochem-J. Mol. Struct. 633, 247-255 (2003).
• D. M. Chipman, M. Dupuis, “Implementation of solvent reaction fields for electronic structure”, Theor. Chem. Acc. 107, 90-102 (2002).
• H. Yamataka, M. Aida, M. Dupuis, “Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations”, Chem. Phys. Lett. 353, 310-316 (2002).
• Y. Kawashima, M. Dupuis, K. Hirao, “Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO (1)(pi(*)<- n) excitation”, J. Chem. Phys. 117, 248-257 (2002).
• M. Dupuis, Y. Kawashima, K. Hirao, “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”, J. Chem. Phys. 117, 1256-1268 (2002).
• M. Dupuis, M. Aida, Y. Kawashima, K. Hirao, “A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde ((1)A(2))”, J. Chem. Phys. 117, 1242-1255 (2002).
• R. S. Disselkamp, M. Dupuis, “A temperature-dependent study of the ozonolysis of propene”, J. Atmos. Chem. 40, 231-245 (2001).
• M. Dupuis, A. Marquez, “The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions”, J. Chem. Phys. 114, 2067-2078 (2001).
• M. Dupuis, “New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation”, Comput. Phys. Commun. 134, 150-166 (2001).
• M. Aida, H. Yamataka, M. Dupuis, “Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials”, Int. J. Quantum Chem. 77, 199-210 (2000).
• R. A. Kendall, E. Apra, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. L. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, A. T. Wong, “High performance computational chemistry: An overview of NWChem a distributed parallel application”, Comput. Phys. Commun. 128, 260-283 (2000).
• D. Feller, M. Dupuis, B. C. Garrett, “Barrier for the H2CO -> H-2+CO reaction: A discrepancy between high-level electronic structure calculations and experiment”, J. Chem. Phys. 113, 218-226 (2000).
• H. Yamataka, M. Aida, M. Dupuis, “One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride”, Chem. Phys. Lett. 300, 583-587 (1999).
• M. Dupuis, J. B. Nicholas, “On the electronic structure of Si3O2 and its anion”, Mol. Phys. 96, 549-553 (1999).
• M. Aida, H. Yamataka, M. Dupuis, “Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC path”, Theor. Chem. Acc. 102, 262-271 (1999).
• M. Aida, H. Yamataka, M. Dupuis, “Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules”, Chem. Phys. Lett. 292, 474-480 (1998).
• A. M. Marquez, J. Oviedo, J. F. Sanz, M. Dupuis, “Parallel computation of second derivatives of RHF energy on distributed memory computers”, J. Comput. Chem. 18, 159-168 (1997).
• M. Tsuboi, A. Kumakura, M. Aida, M. Kaneko, M. Dupuis, K. Ushizawa, T. Ueda, “Raman scattering tensors in thymine molecule from an ab initio MO calculation”, Spectroc. Acta Pt. A-Molec. Biomolec. Spectr. 53, 409-419 (1997).
• M. Aida, M. Kaneko, M. Dupuis, T. Ueda, K. Ushizawa, G. Ito, A. Kumakura, M. Tsuboi, “Vibrational modes in thymine molecule from an ab initio MO calculation”, Spectroc. Acta Pt. A-Molec. Biomolec. Spectr. 53, 393-407 (1997).
• G. H. Loew, D. L. Harris, M. Dupuis, “Calculations of the structure and spectra of the putative transient peroxide intermediates of peroxidases”, Theochem-J. Mol. Struct. 398, 497-505 (1997).
• G. Loew, M. Dupuis, “Characterization of a resting state model of peroxidases by ab initio methods: Optimized geometries, electronic structures, and relative energies of the sextet, quartet, and doublet spin states”, J. Am. Chem. Soc. 119, 9848-9851 (1997).
• M. Aida, F. Inoue, M. Kaneko, M. Dupuis, “An ab initio MO study on fragmentation reaction mechanism of thymine dimer radical cation”, J. Am. Chem. Soc. 119, 12274-12279 (1997).
• H. Nakano, K. Nakayama, K. Hirao, M. Dupuis, “Transition state barrier height for the reaction H2CO->H-2+CO studied by multireference Moller-Plesset perturbation theory”, J. Chem. Phys. 106, 4912-4917 (1997).
• C. Adant, J. L. Bredas, M. Dupuis, “An ab initio and semiempirical study of the first- and third-order polarizabilities in benzene and thiophene derivatives: Electron correlation effects”, J. Phys. Chem. A 101, 3025-3031 (1997).
• L. S. Wang, J. B. Nicholas, M. Dupuis, H. B. Wu, S. D. Colson, “Si3Oy (y=1-6) clusters: Models for oxidation of silicon surfaces and defect sites in bulk oxide materials”, Phys. Rev. Lett. 78, 4450-4453 (1997).
• M. Aida, M. Kaneko, M. Dupuis, “An ab initio MO study on the thymine dimer and its radical cation”, Int. J. Quantum Chem. 57, 949-957 (1996).
• D. M. Bishop, M. Dupuis, “The interaction polarizability and interaction second-hyperpolarizability for He center dot center dot center dot He”, Mol. Phys. 88, 887-898 (1996).
• G. Loew, M. Dupuis, “Structure of a model transient peroxide intermediate of peroxidases by ab initio methods”, J. Am. Chem. Soc. 118, 10584-10587 (1996).
• K. Hirao, H. Nakano, K. Nakayama, M. Dupuis, “A complete active space valence bond (CASVB) method”, J. Chem. Phys. 105, 9227-9239 (1996).
• C. Adant, M. Dupuis, J. L. Bredas, "AB-INITIO STUDY OF THE NONLINEAR-OPTICAL PROPERTIES OF UREA - ELECTRON CORRELATION AND DISPERSION EFFECTS", Int. J. Quantum Chem. , 497-507 (1995). abstract
• P. M. Kozlowski, M. Dupuis, E. R. Davidson, “THE COPE REARRANGEMENT REVISITED WITH MULTIREFERENCE PERTURBATION-THEORY”, J. Am. Chem. Soc. 117, 774-778 (1995).
• P. Duffy, D. P. Chong, M. Dupuis, “ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY”, J. Chem. Phys. 102, 3312-3321 (1995).
• A. M. Marquez, M. Dupuis, “PARALLEL COMPUTATION OF THE MP2 ENERGY ON DISTRIBUTED-MEMORY COMPUTERS”, J. Comput. Chem. 16, 395-404 (1995).
• N. Y. Li, S. Maluendes, R. H. Blessing, M. Dupuis, G. R. Moss, G. T. Detitta, “HIGH-RESOLUTION X-RAY-DIFFRACTION AND AB-INITIO QUANTUM-CHEMICAL STUDIES OF GLYCOLURIL, A BIOTIN ANALOG”, J. Am. Chem. Soc. 116, 6494-6507 (1994).
• P. Swiderek, G. Hohlneicher, S. A. Maluendes, M. Dupuis, “THEORETICAL PREDICTION OF THE VIBRATIONAL-SPECTRUM OF NAPHTHALENE IN THE 1ST EXCITED SINGLET-STATE”, J. Chem. Phys. 98, 974-987 (1993).
• F. Sim, S. Chin, M. Dupuis, J. E. Rice, “ELECTRON CORRELATION-EFFECTS IN HYPERPOLARIZABILITIES OF P-NITROANILINE”, J. Phys. Chem. 97, 1158-1163 (1993).
• H. O. Villar, P. Otto, M. Dupuis, J. Ladik, “AB-INITIO AND ELECTRON CORRELATION CORRECTED ENERGY-BAND STRUCTURE OF POLYMERIC 5-MEMBERED HETEROCYCLES”, Synth. Met. 59, 97-110 (1993).
• G. Lanza, S. Millefiori, A. Millefiori, M. Dupuis, “GEOMETRIES AND ENERGIES OF SMALL GEN (N = 2-6) CLUSTERS - AN AB-INITIO MOLECULAR-ORBITAL STUDY”, J. Chem. Soc.-Faraday Trans. 89, 2961-2967 (1993).
• M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, “GENERAL ATOMIC AND MOLECULAR ELECTRONIC-STRUCTURE SYSTEM”, J. Comput. Chem. 14, 1347-1363 (1993).
• E. Hollauer, M. Dupuis, “MOLECULAR SYMMETRY IN METHODS FOR ELECTRON CORRELATION”, J. Chem. Phys. 96, 5220-5228 (1992).
• M. Dory, L. Beudels, J. G. Fripiat, J. Delhalle, J. M. Andre, M. Dupuis, “ABINITIO CPHF CALCULATIONS OF THE STATIC POLARIZABILITY AND 2ND HYPERPOLARIZABILITY OF SMALL MOLECULES - COMPARISONS BETWEEN STANDARD AND MODERATELY LARGE BASIS-SETS AUGMENTED WITH DIFFUSE FUNCTIONS”, Int. J. Quantum Chem. 42, 1577-1594 (1992).
• S. A. Maluendes, M. Dupuis, “ABINITIO SCF MOLECULAR-DYNAMICS - EXPLORING THE POTENTIAL-ENERGY SURFACE OF SMALL SILICON CLUSTERS”, Int. J. Quantum Chem. 42, 1327-1338 (1992).
• H. O. Villar, M. Dupuis, “MCSCF STUDY OF POLARON-LIKE AND BIPOLARON-LIKE DEFECTS IN SMALL ALL-TRANS CONJUGATED POLYENES”, Theor. Chim. Acta 83, 155-163 (1992).
• Y. Gao, A. Frostjensen, M. R. Pressprich, P. Coppens, A. Marquez, M. Dupuis, “VALENCE CONTRAST BY SYNCHROTRON RESONANCE SCATTERING - APPLICATION TO A MIXED-VALENCE MANGANESE COMPOUND”, J. Am. Chem. Soc. 114, 9214-9215 (1992).
• P. A. Ronsheim, B. Cunningham, M. D. Dupuis, “KCHARACTERIZATION OF POLYCRYSTALLINE SILICON SINGLE-CRYSTAL SILICON INTERFACES AND CORRELATION TO BIPOLAR-TRANSISTOR DEVICE DATA”, J. Appl. Phys. 69, 495-498 (1991).
• S. P. Karna, P. N. Prasad, M. Dupuis, “NONLINEAR OPTICAL-PROPERTIES OF PARA-NITROANILINE - AN ABINITIO TIME-DEPENDENT COUPLED PERTURBED HARTREE-FOCK STUDY”, J. Chem. Phys. 94, 1171-1181 (1991).
• A. Farazdel, M. Dupuis, “ON THE DETERMINATION OF THE MINIMUM ON THE CROSSING SEAM OF 2 POTENTIAL-ENERGY SURFACES”, J. Comput. Chem. 12, 276-282 (1991).
• S. P. Karna, M. Dupuis, “FREQUENCY-DEPENDENT NONLINEAR OPTICAL-PROPERTIES OF MOLECULES - FORMULATION AND IMPLEMENTATION IN THE HONDO PROGRAM”, J. Comput. Chem. 12, 487-504 (1991).
• S. P. Karna, E. Perrin, P. N. Prasad, M. Dupuis, “DYNAMIC POLARIZABILITY OF HALOFORMS - EXPERIMENTAL AND ABINITIO THEORETICAL-STUDIES”, J. Phys. Chem. 95, 4329-4332 (1991).
• A. Farazdel, M. Dupuis, “ALL-ELECTRON ABINITIO SELF-CONSISTENT-FIELD STUDY OF ELECTRON-TRANSFER IN SCANNING TUNNELING MICROSCOPY AT LARGE AND SMALL TIP-SAMPLE SEPARATIONS - SUPERMOLECULE APPROACH”, Phys. Rev. B 44, 3909-3915 (1991).
• J. Perez, M. Dupuis, “HYDROGEN-BONDS AND (HYPER)POLARIZABILITIES IN MOLECULAR-CRYSTALS - AN ABINITIO SCF STUDY OF UREA”, J. Phys. Chem. 95, 6525-6529 (1991).
• F. Sim, D. R. Salahub, S. Chin, M. Dupuis, “GAUSSIAN DENSITY FUNCTIONAL CALCULATIONS ON THE ALLYL AND POLYENE RADICALS - C3H5 TO C-11 H13”, J. Chem. Phys. 95, 4317-4326 (1991).
• F. Sim, C. R. A. Catlow, M. Dupuis, J. D. Watts, “ABINITIO SELF-CONSISTENT-FIELD MOLECULAR-ORBITAL CALCULATIONS ON DEFECTS ASSOCIATED WITH RADIATION-DAMAGE IN ALPHA-QUARTZ”, J. Chem. Phys. 95, 4215-4224 (1991).
• M. Dupuis, C. Murray, E. R. Davidson, “THE COPE REARRANGEMENT REVISITED”, J. Am. Chem. Soc. 113, 9756-9759 (1991).
• P. Mougenot, M. Dupuis, “ELECTRONIC-STRUCTURE OF HYDROXYL-VINOXY RADICAL HOCHCHO”, Chem. Phys. Lett. 165, 87-92 (1990).
• A. Farazdel, M. Dupuis, E. Clementi, A. Aviram, “ELECTRIC-FIELD INDUCED INTRAMOLECULAR ELECTRON-TRANSFER IN SPIRO PI-ELECTRON SYSTEMS AND THEIR SUITABILITY AS MOLECULAR ELECTRONIC DEVICES - A THEORETICAL-STUDY”, J. Am. Chem. Soc. 112, 4206-4214 (1990).
• J. Cioslowski, T. Hamilton, G. Scuseria, B. A. Hess, J. Hu, L. J. Schaad, M. Dupuis, “APPLICATION OF THE GAPT POPULATION ANALYSIS TO SOME ORGANIC-MOLECULES AND TRANSITION STRUCTURES”, J. Am. Chem. Soc. 112, 4183-4186 (1990).
• S. P. Karna, M. Dupuis, E. Perrin, P. N. Prasad, “THEORETICAL AND EXPERIMENTAL STUDIES OF OPTICAL NONLINEARITIES OF HALOFORMS CHF3, CHCL3, CHBR3, CHI3”, J. Chem. Phys. 92, 7418-7425 (1990).
• C. Daniel, M. Dupuis, “NONLINEAR OPTICAL-PROPERTIES OF ORGANIC-SOLIDS - ABINITIO POLARIZABILITY AND HYPERPOLARIZABILITIES OF NITROANILINE DERIVATIVES”, Chem. Phys. Lett. 171, 209-216 (1990).
• S. P. Karna, M. Dupuis, “FREQUENCY-DEPENDENT HYPERPOLARIZABILITIES OF HALOFORMS FROM ABINITIO SCF CALCULATIONS”, Chem. Phys. Lett. 171, 201-208 (1990).
• B. L. Hammond, S. Y. Huang, W. A. Lester, M. Dupuis, “THEORETICAL-STUDY OF THE O(P-3) + ALLENE REACTION”, J. Phys. Chem. 94, 7969-7972 (1990).
• S. A. Maluendes, M. Dupuis, “A DYNAMIC REACTION COORDINATE APPROACH TO ABINITIO REACTION PATHWAYS - APPLICATION TO THE 1,5 HEXADIENE COPE REARRANGEMENT”, J. Chem. Phys. 93, 5902-5911 (1990).
• C. X. Cui, M. Kertesz, M. Dupuis, “ABINITIO OLIGOMER CALCULATIONS OF DYNAMIC PROPERTIES OF POLYACETYLENE”, J. Chem. Phys. 93, 5890-5892 (1990).
• P. R. Seidl, J. W. D. Carneiro, J. G. R. Tostes, C. A. Taft, M. Dupuis, “ABINITIO CHARGE-DISTRIBUTION IN TETRACYCLIC NORBORNYL DERIVATIVES”, Chem. Phys. Lett. 175, 182-186 (1990).
• U. Niesar, G. Corongiu, M. J. Huang, M. Dupuis, E. Clementi, "PRELIMINARY-OBSERVATIONS ON A NEW WATER WATER POTENTIAL", Int. J. Quantum Chem. , 421-443 (1989).
• E. Clementi, S. Chin, G. Corongiu, J. H. Detrich, M. Dupuis, D. Folsom, G. C. Lie, D. Logan, V. Sonnad, “SUPERCOMPUTING AND SUPERCOMPUTERS FOR SCIENCE AND ENGINEERING IN GENERAL AND FOR CHEMISTRY AND BIOSCIENCES IN PARTICULAR”, Int. J. Quantum Chem. 35, 3-89 (1989).
• M. Dupuis, J. D. Watts, H. O. Villar, G. J. B. Hurst, “THE GENERAL ATOMIC AND MOLECULAR ELECTRONIC-STRUCTURE SYSTEM HONDO - VERSION-7.0”, Comput. Phys. Commun. 52, 415-425 (1989).
• E. Perrin, P. N. Prasad, P. Mougenot, M. Dupuis, “ABINITIO CALCULATIONS OF POLARIZABILITY AND 2ND HYPERPOLARIZABILITY IN BENZENE INCLUDING ELECTRON CORRELATION TREATED BY MOLLER-PLESSET THEORY”, J. Chem. Phys. 91, 4728-4732 (1989).
• H. O. Villar, M. Dupuis, J. D. Watts, G. J. B. Hurst, E. Clementi, “STRUCTURE, VIBRATIONAL-SPECTRA, AND IR INTENSITIES OF POLYENES FROM ABINITIO SCF CALCULATIONS”, J. Chem. Phys. 88, 1003-1009 (1988).
• H. O. Villar, M. Dupuis, E. Clementi, “ABINITIO STUDY OF CHARGED POLYENES AS CHARGE-CARRIER MODELS IN CONDUCTING POLYMERS”, Phys. Rev. B 37, 2520-2528 (1988).
• H. O. Villar, M. Dupuis, E. Clementi, “DEFECTS IN DOPED POLYACETYLENE - AN ABINITIO INFRARED AND RAMAN-SPECTROSCOPY OF SOLITONS”, J. Chem. Phys. 88, 2859-2860 (1988).
• J. D. Watts, M. Dupuis, “PARALLEL COMPUTATION OF THE MOLLER-PLESSET 2ND-ORDER CONTRIBUTION TO THE ELECTRONIC CORRELATION-ENERGY”, J. Comput. Chem. 9, 158-170 (1988).
• G. J. B. Hurst, M. Dupuis, “INTEGRAL DATA-COMPRESSION FOR FPS 64-BIT PROCESSORS - IMPROVED I/O AND REDUCED STORAGE”, J. Comput. Chem. 9, 148-157 (1988).
• H. O. Villar, M. Dupuis, E. Clementi, “DEFECTS IN DOPED POLYACETYLENE - AN ABINITIO INFRARED AND RAMAN-SPECTROSCOPY OF SOLITONS”, J. Chem. Phys. 88, 5252-5254 (1988).
• G. J. B. Hurst, M. Dupuis, E. Clementi, “ABINITIO ANALYTIC POLARIZABILITY, 1ST-HYPERPOLARIZABILITY AND 2ND-HYPERPOLARIZABILITY OF LARGE CONJUGATED ORGANIC-MOLECULES - APPLICATIONS TO POLYENES C4H6 TO C22H24”, J. Chem. Phys. 89, 385-395 (1988).
• M. Dupuis, H. O. Villar, E. Clementi, "QUANTUM-MECHANICAL SIMULATIONS OF POLYMERS FOR MOLECULAR ELECTRONICS AND PHOTONICS", ACS Symp. Ser. 353, 146-161 (1987).
• F. Sim, C. R. A. Catlow, M. Dupuis, J. D. Watts, E. Clementi, "ABINITIO SELF-CONSISTENT FIELD MOLECULAR-ORBITAL CALCULATIONS INCLUDING LONG-RANGE COULOMB EFFECTS - ALPHA-QUARTZ AND DEFECTS", ACS Symp. Ser. 353, 69-80 (1987).
• C. E. Dateo, V. Z. Kresin, M. Dupuis, W. A. Lester, “PHOTODISSOCIATION AS A QUANTUM TRANSITION - PHOTOFRAGMENT VIBRATIONAL DISTRIBUTIONS OF C2N2 (C1-PI-U) PREDISSOCIATION”, J. Chem. Phys. 86, 2639-2652 (1987).
• M. Dupuis, J. D. Watts, “PARALLEL COMPUTATION OF MOLECULAR-ENERGY GRADIENTS ON THE LOOSELY COUPLED ARRAY OF PROCESSORS (LCAP)”, Theor. Chim. Acta 71, 91-103 (1987).
• M. Dupuis, W. A. Lester, “ONE-ELECTRON PROPERTY FROM MCHF WAVE-FUNCTION - THE DIPOLE-MOMENT OF OZONE”, Theor. Chim. Acta 71, 255-262 (1987).
• P. Otto, M. Dupuis, “ABINITIO HARTREE-FOCK ENERGY-BAND STRUCTURE CALCULATIONS ON POLYANILINE”, J. Chem. Phys. 86, 6309-6313 (1987).
• H. O. Villar, M. Dupuis, “BOND ORDERS AND VALENCIES FROM ABINITIO WAVE-FUNCTIONS - APPLICATION TO PROTOTYPICAL MOLECULES AND TO THE CHARACTERIZATION OF SOLITONS IN POLYENES”, Chem. Phys. Lett. 142, 59-66 (1987).
• M. Dupuis, G. Fitzgerald, B. Hammond, W. A. Lester, H. F. Schaefer, “THEORETICAL-STUDY OF THE H+O-3REVERSIBLEOH+O-2REVERSIBLEO+HO2 SYSTEM”, J. Chem. Phys. 84, 2691-2697 (1986).
• R. M. Grimes, W. A. Lester, M. Dupuis, “COUPLED-CHANNEL STUDY OF ROTATIONAL-EXCITATION OF AN ELECTRONICALLY EXCITED DIATOMIC MOLECULE BY ATOM IMPACT - HE(1S) + H-2(B1-SIGMA-U+)”, J. Chem. Phys. 84, 5437-5443 (1986).
• K. S. Kim, M. Dupuis, G. C. Lie, E. Clementi, “REVISITING SMALL CLUSTERS OF WATER-MOLECULES”, Chem. Phys. Lett. 131, 451-456 (1986).
• M. W. Schmidt, M. S. Gordon, M. Dupuis, “THE INTRINSIC REACTION COORDINATE AND THE ROTATIONAL BARRIER IN SILAETHYLENE”, J. Am. Chem. Soc. 107, 2585-2589 (1985).
• P. J. Reynolds, M. Dupuis, W. A. Lester, “QUANTUM MONTE-CARLO CALCULATION OF THE SINGLET TRIPLET SPLITTING IN METHYLENE”, J. Chem. Phys. 82, 1983-1990 (1985).
• M. Dupuis, W. A. Lester, “LOW-LYING ELECTRONIC STATES OF NITROSYL CYANIDE (NCNO) - AN ABINITIO MCHF STUDY”, J. Chem. Phys. 83, 3990-3994 (1985).
• C. E. Dateo, M. Dupuis, W. A. Lester, “ABINITIO STUDY OF CYANOGEN - THE X1-SIGMA-G+, A3-SIGMA-U+, B1-DELTA-U, AND C1-PI-U STATES”, J. Chem. Phys. 83, 265-272 (1985).
• M. Dupuis, J. J. Wendoloski, “SYSTEMATIC GVB STUDY OF HARMONIC VIBRATIONAL FREQUENCIES AND DIPOLE-MOMENT DERIVATIVES - THE VINYL RADICAL C2H3 AND OTHER SIMPLE MOLECULES”, J. Chem. Phys. 80, 5696-5702 (1984).
• M. Dupuis, W. A. Lester, “HYDROGEN-ATOM MIGRATION IN THE OXIDATION OF ALDEHYDES - O(3P)+H2CO”, J. Chem. Phys. 80, 4193-4195 (1984).
• M. Dupuis, W. A. Lester, “HYDROGEN-ATOM ABSTRACTION FROM ALDEHYDES - OH+H2CO AND O+H2CO”, J. Chem. Phys. 81, 847-850 (1984).
• V. Z. Kresin, W. A. Lester, M. Dupuis, C. E. Dateo, "CHEMICAL-REACTION AS A QUANTUM TRANSITION", Int. J. Quantum Chem. , 691-700 (1984).
• R. M. Grimes, M. Dupuis, W. A. Lester, “STATIC DIPOLE POLARIZABILITY OF ELECTRONICALLY EXCITED MOLECULES - H-2(B1-SIGMA-U+)”, Chem. Phys. Lett. 110, 247-250 (1984).
• T. Takada, M. Dupuis, “THEORETICAL-STUDY OF THE ALLYL RADICAL - STRUCTURE AND VIBRATIONAL ANALYSIS”, J. Am. Chem. Soc. 105, 1713-1716 (1983).
• T. Takada, M. Dupuis, H. F. King, “MOLECULAR SYMMETRY .4. THE COUPLED PERTURBED HARTREE-FOCK METHOD”, J. Comput. Chem. 4, 234-240 (1983).
• J. Rys, M. Dupuis, H. F. King, “COMPUTATION OF ELECTRON REPULSION INTEGRALS USING THE RYS QUADRATURE METHOD”, J. Comput. Chem. 4, 154-157 (1983).
• N. Abusalbi, R. A. Eades, T. Nam, D. Thirumalai, D. A. Dixon, D. G. Truhlar, M. Dupuis, “ELECTRON-SCATTERING BY METHANE - ELASTIC-SCATTERING AND ROTATIONAL-EXCITATION CROSS-SECTIONS CALCULATED WITH ABINITIO INTERACTION POTENTIALS”, J. Chem. Phys. 78, 1213-1227 (1983).
• M. Dupuis, W. A. Lester, B. H. Lengsfield, B. Liu, “FORMALDEHYDE - ABINITIO MCSCF+CL TRANSITION-STATE FOR H2CO-]CO+ H-2 ON THE S0 SURFACE”, J. Chem. Phys. 79, 6167-6173 (1983).
• M. E. Colvin, G. P. Raine, H. F. Schaefer, M. Dupuis, “INFRARED INTENSITIES OF H3O+, H2DO+, HD2O+, AND D3O+”, J. Chem. Phys. 79, 1551-1552 (1983).
• S. Chapman, M. Dupuis, S. Green, “THEORETICAL 3-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE REACTION OF BE WITH HF”, Chem. Phys. 78, 93-105 (1983).
• J. Pacansky, M. Dupuis, “ASSIGNMENT OF THE INFRARED-SPECTRUM FOR THE ETHYL RADICAL”, J. Am. Chem. Soc. 104, 415-421 (1982).
• M. Dupuis, J. Pacansky, “THEORETICAL-STUDY OF CYCLOPROPANE AND CYCLOPROPYL RADICAL - STRUCTURE AND VIBRATIONAL ANALYSIS”, J. Chem. Phys. 76, 2511-2515 (1982).
• M. Dupuis, J. J. Wendoloski, W. A. Lester, “ELECTRONIC-STRUCTURE OF VINOXY RADICAL CH2CHO”, J. Chem. Phys. 76, 488-492 (1982).
• M. Dupuis, J. J. Wendoloski, T. Takada, W. A. Lester, “THEORETICAL-STUDY OF ELECTROPHILIC ADDITION - O(3P)+C2H4”, J. Chem. Phys. 76, 481-487 (1982).
• T. Takada, M. Dupuis, “ON THE ELECTRONIC-STRUCTURE OF CUBENE C8H6”, Chem. Phys. Lett. 93, 193-196 (1982).
• D. Spangler, J. J. Wendoloski, M. Dupuis, M. M. L. Chen, H. F. Schaefer, “GEOMETRY AND ELECTRONIC-STRUCTURE OF (CO)3NICH2 - A MODEL TRANSITION-METAL CARBENE”, J. Am. Chem. Soc. 103, 3985-3990 (1981).
• M. Dupuis, “ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS”, J. Chem. Phys. 74, 5758-5765 (1981).
• Y. Osamura, H. F. Schaefer, M. Dupuis, W. A. Lester, “A UNIMOLECULAR REACTION ABC-]A+B+C INVOLVING 3 PRODUCT MOLECULES AND A SINGLE TRANSITION-STATE - PHOTO-DISSOCIATION OF GLYOXAL - HCOHCO-]H2+CO+CO”, J. Chem. Phys. 75, 5828-5836 (1981).
• T. Takada, M. Dupuis, H. F. King, “MOLECULAR SYMMETRY .3. 2ND DERIVATIVES OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES”, J. Chem. Phys. 75, 332-336 (1981).
• R. Schinke, M. Dupuis, W. A. Lester, “PROTON-H-2 SCATTERING ON AN ABINITIO CL POTENTIAL-ENERGY SURFACE .1. VIBRATIONAL-EXCITATION AT 10-EV”, J. Chem. Phys. 72, 3909-3915 (1980).
• J. Pacansky, M. Dupuis, “ABINITIO STUDY ON THE ISOPROPYL RADICAL”, J. Chem. Phys. 73, 1867-1872 (1980).
• M. Dupuis, B. Liu, “THEORETICAL-STUDY OF C2 AND C2-”, J. Chem. Phys. 73, 337-342 (1980).
• J. Pacansky, M. Dupuis, “ABINITIO STUDY FOR THE STRUCTURE OF PROPANE AND THE NORMAL-PROPYL RADICAL”, J. Chem. Phys. 71, 2095-2098 (1979).
• J. Pacansky, M. Dupuis, “STRUCTURE OF ETHYL RADICAL”, J. Chem. Phys. 68, 4276-4278 (1978).
• M. Dupuis, H. F. King, “MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES”, J. Chem. Phys. 68, 3998-4004 (1978).
• M. Dupuis, B. Liu, “GROUND ELECTRONIC STATE OF B2”, J. Chem. Phys. 68, 2902-2910 (1978).
• M. Dupuis, H. F. King, “MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1.”, Int. J. Quantum Chem. 11, 613-625 (1977).
• H. F. King, M. Dupuis, “NUMERICAL-INTEGRATION USING RYS POLYNOMIALS”, J. Comput. Phys. 21, 144-165 (1976).
• M. Dupuis, J. Rys, H. F. King, “EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS”, J. Chem. Phys. 65, 111-116 (1976).