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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).