Michel Dupuis

Q: What Schools Are Affiliated With Michel Dupuis

Michel Dupuis is affiliated with the following schools: University of Idaho, University at Buffalo, Pohang University of Science and Technology, Hiroshima University, Université Paris Cité, Whitman College, University of Michigan, University of Mons-Hainaut, Free University of Berlin, University of Notre Dame, Stanford University

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Michel Dupuis

Computer Science

#5487

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#5795

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Computational Linguistics

#777

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#790

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Machine Learning

#1482

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#1504

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Artificial Intelligence

#1716

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#1748

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computer-science Degrees

Michel Dupuis

Mathematics

#6152

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#8573

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Measure Theory

#1165

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#1486

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mathematics Degrees

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Computer Science
Mathematics

Michel Dupuis's Degrees

PhD Computer Science Université Paris Cité
Masters Computer Science Université Paris Cité
Bachelors Mathematics Université Paris Cité

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Michel Dupuis's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

General atomic and molecular electronic structure system (1993) (16283)
Frontiers, opportunities, and challenges in biochemical and chemical catalysis of CO2 fixation. (2013) (1456)
Evaluation of molecular integrals over Gaussian basis functions (1976) (668)
High performance computational chemistry: An overview of NWChem a distributed parallel application (2000) (582)
Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24 (1988) (399)
Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. (2005) (390)
Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects (1995) (346)
Electron transport via polaron hopping in bulk TiO2 : A density functional theory characterization (2007) (308)
Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study (1990) (275)
NWChem: Past, present, and future. (2020) (269)
Charge Transport in Metal Oxides: A Theoretical Study of Hematite α-Fe2O3 (2005) (260)
An ab initio model of electron transport in hematite (α-Fe2O3) basal planes (2003) (250)
Revisiting small clusters of water molecules (1986) (224)
Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates (1978) (219)
Numerical integration using rys polynomials (1976) (207)
Distribution of Ti3+ Surface Sites in Reduced TiO2 (2011) (204)
Water oxidation on a mononuclear manganese heterogeneous catalyst (2018) (202)
Computation of electron repulsion integrals using the rys quadrature method (1983) (196)
Electron correlation effects in hyperpolarizabilities of p-nitroaniline (1993) (192)
Atomistic simulation of nafion membrane: I. Effect of hydration on membrane nanostructure. (2007) (183)
Defining the Role of Excess Electrons in the Surface Chemistry of TiO2 (2010) (180)
Atomistic simulations of hydrated nafion and temperature effects on hydronium ion mobility. (2007) (180)
Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110) (2009) (167)
Nonlinear optical properties of p‐nitroaniline: An ab initio time‐dependent coupled perturbed Hartree–Fock study (1991) (158)
Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory (2009) (148)
Atomistic simulation of nafion membrane. 2. Dynamics of water molecules and hydronium ions. (2007) (139)
The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene (1985) (136)
Molecular symmetry and closed‐shell SCF calculations. I (1977) (133)
Dynamics-Driven Reaction Pathway in an Intramolecular Rearrangement (2003) (119)
Atomistic simulation of water percolation and proton hopping in Nafion fuel cell membrane. (2010) (115)
Fast electron correlation methods for molecular clusters in the ground and excited states (2005) (111)
Nonlinear optical properties of organic solids: ab initio polarizability and hyperpolarizabilities of nitroaniline derivatives (1990) (96)
Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines. (2010) (96)
The role of pendant amines in the breaking and forming of molecular hydrogen catalyzed by nickel complexes. (2012) (96)
Kinetics of Reduction of Fe(III) Complexes by Outer Membrane Cytochromes MtrC and OmcA of Shewanella oneidensis MR-1 (2008) (91)
Proton-H2 scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV (1980) (89)
Interfacial Charge Modulation: An Efficient Strategy for Boosting Spatial Charge Separation on Semiconductor Photocatalysts (2019) (87)
Formation of O adatom pairs and charge transfer upon O(2) dissociation on reduced TiO(2)(110). (2010) (86)
On the determination of the minimum on the crossing seam of two potential energy surfaces (1991) (81)
Two pathways for water interaction with oxygen adatoms on TiO2(110). (2009) (81)
Formaldehyde: Abinitio MCSCF+CI transition state for H2CO → CO+H2 on the S0 surface (1983) (80)
The nature of photogenerated charge separation among different crystal facets of BiVO4 studied by density functional theory. (2015) (78)
Ab initio calculations of polarizability and second hyperpolarizability in benzene including electron correlation treated by Møller-Plesset theory (1989) (77)
A complete active space valence bond (CASVB) method (1996) (76)
Si3Oy (y = 1-6) clusters: Models for oxidation of silicon surfaces and defect sites in bulk oxide materials (1997) (76)
ELECTRONIC STRUCTURE OF VINOXY RADICAL CH2CHO (1982) (74)
The general atomic and molecular electronic structure system hondo: Version 7.0 (1989) (74)
The Cope Rearrangement Revisited with Multireference Perturbation Theory (1995) (71)
Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13 (1991) (69)
Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations (2011) (69)
Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase. (2014) (65)
Structure, vibrational spectra, and IR intensities of polyenes from ab initio SCF calculations (1988) (65)
Molecular computational investigation of electron-transfer kinetics across cytochrome - Iron oxide interfaces (2007) (64)
Systematic GVB study of harmonic vibrational frequencies and dipole moment derivatives; the vinyl radical C2H3 and other simple molecules (1984) (63)
Frequency-dependent hyperpolarizabilities of haloforms from ab initio SCF calculations (1990) (63)
Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water. (2007) (62)
Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules. (2014) (62)
Transition state barrier height for the reaction H2CO→H2+CO studied by multireference Mo/ller–Plesset perturbation theory (1997) (61)
The OH radical-H2O molecular interaction potential. (2006) (61)
Molecular Dynamics Characterization of Rutile-Anatase Interfaces (2007) (61)
The structure of the ethyl radical (1978) (61)
On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM). (2013) (60)
Imaging Consecutive Steps of O2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates (2008) (60)
Electron transfer in environmental systems: a frontier for theoretical chemistry (2006) (59)
Assignment of the infrared spectrum for the ethyl radical (1982) (57)
Structure and dynamics of N,N-diethyl-N-methylammonium triflate ionic liquid, neat and with water, from molecular dynamics simulations. (2010) (56)
Theoretical study of the allyl radical: structure and vibrational analysis (1983) (55)
The cope rearrangement revisited (1991) (55)
Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation (2014) (55)
Energy derivatives for configuration interaction wave functions (1981) (54)
Toward molecular catalysts by computer. (2015) (54)
Efficient hydrogen peroxide synthesis by metal-free polyterthiophene via photoelectrocatalytic dioxygen reduction (2020) (54)
Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation. (2006) (54)
The ground electronic state of B2 (1978) (53)
Theoretical study of the H+O3?OH+O2? O+HO2 system (1986) (52)
A unimolecular reaction ABC→A+B+C involving three product molecules and a single transition state. Photodissociation of glyoxal: HCOHCO→H2+CO+CO (1981) (51)
Quantum Monte Carlo calculation of the singlet–triplet splitting in methylene (1985) (51)
Infrared intensities of H3O+, H2DO+, HD2O+, and D3O+ (1983) (51)
Methanol Adsorption on the Clean CeO2(111) Surface: A Density Functional Theory Study (2007) (51)
Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates (1981) (50)
Insight from molecular modelling: does the polymer side chain length matter for transport properties of perfluorosulfonic acid membranes? (2012) (50)
Bond orders and valencies from ab initio wavefunctions: application to prototypical molecules and to the characterization of solitons in polyenes (1987) (49)
Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene (1981) (48)
Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane. (2013) (46)
Theoretical study of C2 and C2 (1980) (45)
Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy (1988) (45)
Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight. (2007) (44)
Theoretical three-dimensional potential-energy surface for the reaction of Be with HF (1983) (44)
Carbon nitride embedded with transition metals for selective electrocatalytic CO2 reduction (2020) (44)
Theoretical prediction of the vibrational spectrum of naphthalene in the first excited singlet state (1993) (42)
Theoretical and experimental studies of optical nonlinearities of haloforms CHX3, X=F, Cl, Br, I (1990) (42)
Reorganization energy associated with small polaron mobility in iron oxide. (2004) (42)
Implementation of solvent reaction fields for electronic structure (2002) (42)
A Shell Model for Atomistic Simulation of Charge Transfer in Titania (2008) (42)
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. (2010) (41)
Theoretical study of electrophilic addition: O(3P)+C 2H4 (1982) (41)
Characterization of electronic structure and properties of a Bis(histidine) heme model complex. (2003) (40)
A dynamic reaction coordinate approach to ab initio reaction pathways: Application to the 1,5 hexadiene Cope rearrangement (1990) (40)
Reactions associated with ionization in water: a direct ab initio dynamics study of ionization in (H2O)17. (2006) (40)
Electron scattering by methane: Elastic scattering and rotational excitation cross sections calculated with ab initio interaction potentials (1983) (38)
A density functional theory study of formaldehyde adsorption on ceria (2007) (38)
Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution. (2008) (38)
Oxygen vacancy engineering with flame heating approach towards enhanced photoelectrochemical water oxidation on WO3 photoanode (2020) (38)
Barrier for the H2CO --> H2+ CO reaction: A discrepancy between high-level electronic structure calculations and experiment (2000) (38)
Density Functional Theory Study of Methanol Decomposition on the CeO2(110) Surface (2008) (37)
Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups (2011) (36)
Structure of a Model Transient Peroxide Intermediate of Peroxidases by ab Initio Methods (1996) (36)
Comment on "New insights in the electrocatalytic proton reduction and hydrogen oxidation by bioinspired catalysts: a DFT investigation". (2011) (36)
The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions (2001) (34)
Supercomputer Simulations in Chemistry (1986) (34)
Amorphous Cobalt Oxide Nanoparticles as Active Water‐Oxidation Catalysts (2017) (34)
Adsorption and diffusion of a single Pt atom on γ-Al2O3 surfaces (2009) (34)
One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride (1999) (33)
Analysis of gasoline for antiknock agents with a hydrogen atmosphere flame ionization detector (1979) (33)
An ab initio study of self-trapped excitons in α-quartz (2003) (32)
Generation of Organic Radicals During Photocatalytic Reactions on TiO2 (2011) (32)
Ab initio study of hydration and proton dissociation in ionomer membranes. (2010) (32)
Vibrational modes in thymine molecule from an ab initio MO calculation (1997) (31)
Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules (1998) (31)
Multiplet splittings and other properties from density functional theory: an assessment in iron–porphyrin systems (2005) (31)
Ab initio study for the structure of propane and the n‐propyl radical (1979) (31)
Water Interactions with Terminal Hydroxyls on TiO2(110) (2010) (31)
A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2) (2002) (31)
Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H2 Production Electrocatalysts (2015) (30)
First-principles study of noncommutative band offsets at [alpha]-Cr2O3/[alpha]-Fe2O3(0001) interfaces (2004) (30)
LC-ESI-MS/MS determination of phenylurea and triazine herbicides and their dealkylated degradation products in oysters. (2006) (30)
Hydrogen bonds and (hyper)polarizabilities in molecular crystals : an ab initio SCF study of urea (1991) (29)
Hydrogen atom abstraction from aldehydes: OH+H2CO and O+H2CO (1984) (28)
A comparative ab initio study of the primary hydration and proton dissociation of various imide and sulfonic acid ionomers. (2012) (28)
Role of Oxygen Vacancies on Oxygen Evolution Reaction Activity: β-Ga2O3 as a Case Study (2018) (28)
Parallel computation of the MP2 energy on distributed memory computers (1995) (28)
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. (2008) (28)
Ab initio and electron correlation corrected energy band structure of polymeric five-membered heterocycles (1993) (27)
Water Oxidation on Oxygen-Deficient Barium Titanate: A First-Principles Study (2017) (27)
Molecular symmetry. IV. The coupled perturbed Hartree–Fock method (1983) (27)
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(π*←n) excitation (2002) (26)
Ab initio self-consistent-field molecular orbital calculations on defects associated with radiation damage in alpha quartz (1991) (26)
Ab initio molecular dynamics simulations of an excited state of X(-)(H(2)O)(3) (X = Cl, I) complex. (2005) (26)
HONDO: A General Atomic and Molecular Electronic Structure System (1989) (25)
One-electron-transfer reactions of polychlorinated ethylenes: concerted and stepwise cleavages. (2008) (24)
Application of the GAPT population analysis to some organic molecules and transition structures (1990) (24)
Defects in doped polyacetylene: An ab initio infrared and Raman spectroscopy of solitons (1988) (23)
Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions (2004) (23)
Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters (1992) (23)
Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate (2016) (23)
ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL DENSITY APPROXIMATION WITHIN DENSITY FUNCTIONAL THEORY (1995) (22)
Theoretical characterization of oxoanion, XOmn-, solvation (2003) (22)
Adsorption states and mobility of trimethylacetic acid molecules on reduced TiO(2)(110) surface. (2010) (22)
Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase. (2016) (22)
Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts. (2015) (22)
Boosting photocatalytic water oxidation by surface plasmon resonance of AgxAu1−x alloy nanoparticles (2021) (22)
Charge carrier transport dynamics in W/Mo-doped BiVO4: first principles-based mesoscale characterization (2019) (22)
Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers. (2008) (21)
New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation (2001) (21)
Theoretical characterization of charge transport in chromia (α-Cr2O3) (2005) (21)
Ab initio CPHF calculations of the static polarizability and second hyperpolarizability of small molecules: Comparisons between standard and moderately large basis sets augmented with diffuse functions (1992) (21)
Supercomputing and supercomputers for science and engineering in general and for chemistry and biosciences in particular (1989) (20)
Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations (2002) (20)
Valence contrast by synchrotron resonance scattering: Application to a mixed-valence manganese compound (1992) (20)
Thermochemistry of aqueous hydroxyl radical from advances in photoacoustic calorimetry and ab initio continuum solvation theory. (2004) (20)
High-Resolution X-ray Diffraction and ab Initio Quantum Chemical Studies of Glycoluril, a Biotin Analog (1994) (18)
Water Oxidation on TiO2: A Comparative DFT Study of 1e–, 2e–, and 4e– Processes on Rutile, Anatase, and Brookite (2020) (18)
A polarizable mixed Hamiltonian model of electronic structure for solvated excited states. II. Application to the blue shift of the H2CO 1(π*←n) excitation in water (2002) (18)
IR and Raman intensities in vibrational spectra from direct ab initio molecular dynamics: D2O as an illustration (2003) (17)
Raman scattering tensors in thymine molecule from an ab initio MO calculation (1997) (17)
Geometries and energies of small Gen(n= 2–6) clusters: an ab initio molecular orbital study (1993) (17)
THEORETICAL STUDY OF CYCLOPROPANE AND CYCLOPROPYL RADICAL: STRUCTURE AND VIBRATIONAL ANALYSIS (1982) (17)
An ab Initio and Semiempirical Study of the First- and Third-Order Polarizabilities in Benzene and Thiophene Derivatives: Electron Correlation Effects (1997) (17)
Molecular symmetry in methods for electron correlation (1992) (16)
The ONIOM molecular dynamics method for biochemical applications : cytidine deaminase. (2007) (16)
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? (2003) (16)
Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes. (2005) (14)
Ab initio study on the isopropyl radical (1980) (14)
Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis (2019) (14)
Reaction pathways and excited states in H2O2+OH→HO2+H2O: A new ab initio investigation (2007) (14)
Modeling the nanophase structural dynamics of phenylated sulfonated poly ether ether ketone ketone (Ph-SPEEKK) membranes as a function of hydration. (2011) (13)
Unravelling the water oxidation mechanism on NaTaO3-based photocatalysts (2020) (13)
Hydrogen atom migration in the oxidation of aldehydes - O(3P) + H2CO (1984) (13)
An ab Initio MO Study on Fragmentation Reaction Mechanism of Thymine Dimer Radical Cation (1997) (13)
Charge transport in metal oxides: a theoretical study of hematite alpha-Fe2O3. (2005) (13)
The H2O2+OH-->HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation. (2008) (13)
Modern Tools for Including Electron Correlation in Electronic Structure Studies: Hondo and Chem-Station (1994) (13)
Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials (2000) (13)
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 (1999) (12)
The interaction polarizability and interaction second-hyperpolarizability for He...He (1996) (12)
Atomistic simulations of perfluoro phosphonic and phosphinic acid membranes and comparisons to Nafion. (2011) (12)
Ethylene and Water Co-Adsorption on Ag/SSZ-13 Zeolites: A Theoretical Study (2020) (12)
Toward a microscopic reaction description based on energy-density-functional structure models (2011) (11)
Abinitio study of cyanogen: The X̃ 1Σ+g, ã 3Σ+u, B̃ 1Δu, and C̃ 1Πu states (1985) (11)
Parallel computation of second derivatives of RHF energy on distributed memory computers (1997) (11)
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. (2009) (11)
Coupled‐channel study of rotational excitation of an electronically excited diatomic molecule by atom impact: He(1S)+H2 (B 1Σ+u) (1986) (11)
Signature OH absorption spectrum from cluster models of solvation: a solvent-to-solute charge transfer state. (2007) (11)
MCSCF study of polaron- and bipolaron-like defects in smallall-trans conjugated polyenes (1992) (11)
Nonlinear Optical Properties of p‐Nitroaniline: An ab initio Time‐ Dependent Coupled Perturbed Hartree‐Fock Study. (1991) (10)
Photodissociation as a quantum transition: Photofragment vibrational distributions of C2N2(C̃ 1Πu) predissociation (1987) (10)
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 (1997) (10)
Bimodal hole transport in bulk BiVO4 from computation (2018) (9)
Toward Molecular Catalysts by Computer (2015) (9)
Ab initio ONIOM-molecular dynamics (MD) study on the deamination reaction by cytidine deaminase. (2007) (9)
Low‐lying electronic states of nitrosyl cyanide (NCNO): An abinitio MCHF study (1985) (9)
Ab initio oligomer calculations of dynamic properties of polyacetylene (1990) (9)
Correction to “Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)”, “Defining the Role of Excess Electrons in the Surface Chemistry of TiO2”, and “Distribution of Ti3+ Surface Sites in Reduced TiO2” (2014) (9)
Ab initio Hartree–Fock energy band structure calculations on polyaniline (1987) (9)
Preliminary observations on a new water–water potential (2009) (9)
Erratum: Inapplicability of electron-hopping models for the organic semiconductor phenyl-c61-butyric acid methyl ester (PCBM) (The Journal of Physical Chemistry Letters (2013) 4 (1012-1017) DOI: 10.1021/jz400227c) (2014) (8)
NWChem: New Functionality (2003) (8)
Modeling the Reaction of Fe Atoms with CCl4 (2009) (8)
Molecular structure and transport dynamics in perfluoro sulfonyl imide membranes (2011) (8)
Analysis of hydrocarbons in a hydrogen atmosphere by gas chromatography with flame ionization (1980) (8)
One-electron property from MCHF wavefunction: the dipole moment of ozone (1987) (8)
An ab initio MO study on the thymine dimer and its radical cation (1996) (8)
Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter. (2018) (8)
Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production (2013) (8)
Static dipole polarizability of electronically excited molecules: H2(B1Σu+) (1984) (8)
Activation of the sulfhydryl group by Mo centers: kinetics of reaction of benzyl radical with a binuclear Mo(micro-SH)Mo complex and with arene and alkane thiols. (2004) (7)
Solid-state (55)Mn NMR spectroscopy of bis(μ-oxo)dimanganese(IV) [Mn(2)O(2)(salpn)(2)], a model for the oxygen evolving complex in photosystem II. (2010) (7)
Hole Polaron Transport in Bismuth Vanadate BiVO4 from Hybrid Density Functional Theory (2020) (7)
Potentials of mean force with ab initio mixed Hamiltonian models of solvation (2003) (7)
Molecular modeling of the morphology and transport properties of two direct methanol fuel cell membranes: Phenylated sulfonated poly(ether ether ketone ketone) versus Nafion (2012) (7)
Dynamic polarizability of haloforms: experimental and ab initio theoretical studies (1991) (7)
Ab initio charge distribution in tetracyclic norbornyl derivatives (1990) (6)
Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts. (2013) (6)
Fundamental absorption frequency from quasi-classical direct ab initio molecular dynamics: diatomic molecule (2005) (6)
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 (2008) (6)
Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method. (2008) (5)
About the barriers to reaction of CCl4 with HFeOH and FeCl2. (2011) (5)
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling. (2020) (5)
A Temperature-Dependent Study of the Ozonolysis of Propene (2001) (4)
Chemical reaction as a quantum transition (1984) (4)
Electronic Devices from Molecules: Overview, Prospects and Theoretical Chemistry (1988) (4)
Structure and Energetics of Clustered Damage Sites (2005) (4)
Computational Chemistry in the Environmental Molecular Sciences Laboratory (1999) (3)
Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)". (2014) (3)
Calculations of the structure and spectra of the putative transient peroxide intermediates of peroxidases (1997) (2)
On the electronic structure of Si3O2 and its anion (1999) (2)
Survey of selected hydrides as doping agents for a hydrogen-atmosphere flame-ionization detector (1980) (2)
Reaction pathways and excited states in H(2)O(2)+OH-->HO(2)+H(2)O: a new ab initio investigation. (2007) (2)
Quantum Mechanical Simulations of Polymers for Molecular Electronics and Photonics (1987) (2)
Mechanisms and Kinetics of Organic Aging in High-Level Waste (2001) (2)
SOME COMPUTATIONAL TRENDS IN THEORETICAL CHEMISTRY (1981) (2)
A coupled-cluster analysis of the photoelectron spectrum of (2005) (2)
LCAP: Loosely Coupled Array of Processors Parallel Processing Software (1990) (2)
AB INITIO STUDY FOR THE STRUCTURE OF PROPANE AND THE N-PROPYL RADICAL (1980) (1)
Electronic structure of hydroxyl-vinoxy radical HOCHCHO (1990) (1)
Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater (2002) (1)
Density functional theoretical study of the S-H bond strengths in organic thiols and a model MoS cluster (2003) (1)
A UNIMOLECULAR REACTION ABC → A + B + C INVOLVING THREE PRODUCT MOLECULES AND A SINGLE TRANSITION STATE. PHOTODISSOCIATION OF GLYOXAL: HCOHCO O → HYDROGEN + CARBON MONOXIDE + CARBON MONOXIDE (1982) (1)
1 1 Reduction Kinetics of Fe ( III ) Complexes by Outer Membrane Cytochromes 2 MtrC and OmcA of Shewanella oneidensis MR-1 3 4 Running Title : Iron ( III ) reduction by cytochromes 5 6 7 (2008) (1)
Infrared intensities of H/sub 3/O/sup +/, H/sub 2/DO/sup +/, HD/sub 2/O/sup +/, and D/sub 3/O/sup +/ (1983) (1)
WEAK OVERLAP AND SPIN RECOUPLING: APPLICATIONS OF THE CAS SCF METHOD (1999) (1)
Supercomputer Simulations in Chemistry: Proceedings of the Symposium on Supercomputer Simulations in Chemistry, Held in Montreal August 25-27, 1985, (1986) (1)
Ab Initio Self-Consistent Field-Molecular Orbital Calculations Including Long-Range Coulomb Effects: Alpha-Quartz and Defects (1987) (1)
Energy Derivatives and Symmetry (1986) (1)
Theoretical studies of formyl radical formation in selected combustion reactions. Final report (1984) (0)
Maximal orbital analysis of molecular wavefunctions (2018) (0)
Molecular orbital studies of electric field‐controlled electron transfer (2008) (0)
Computational Thermochemistry and Benchmarking of Reliable Methods (2006) (0)
Geometries and Energies of Small Gen (n = 2-6) Clusters: An ab initio Molecular Orbital Study. (1993) (0)
Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics (2004) (0)
Towards a Microscopic Reaction Description Based on Energy Density Functionals (2011) (0)
Ab initio study of cyanogen: The X /sup 1/. sigma. /sup +//sub g/, a /sup 3/. sigma. /sup +//sub u/, B /sup 1/. delta. /sub u/, and C /sup 1/Pi/sub u/ states (1985) (0)
QUANTUM THEORETICAL AND SPECTROSCOPIC COMPUTATIONS AT THE NATIONAL RESOURCE FOR COMPUTATION IN CHEMISTRY (1979) (0)
Compound Nucleus Contributions to the Optical Potential (2008) (0)
J Comput Chem 1993 Schmidt (2016) (0)
Parallel Computing From Fermion to Hydro-dynamics: Water as an Example (1986) (0)
Modeling the Chemistry in High-Level Waste Tanks: Effects of Radiation and Heat on Waste Simulants (2003) (0)
THEORETICAL STUDY OF INTERMOLECULAR ENERGY TRANSFER OF AN ELECTRONICALLY EXCITED DIATOMIC MOLECULE BY ATOM IMPACT: He(1S) + H2(B1[+u) (1985) (0)
Hydrogen atom migration in the oxidation of aldehydes: O(/sup 3/P)+H/sub 2/CO (1984) (0)
Simulating charge transfer in fullerenes and oxide materials (2013) (0)
Coulomb correlations of a few body system of spatially separated charges (2009) (0)
Harnessing the Department of Energy’s High-Performance Computing Expertise to Strengthen the U.S. Chemical Enterprise (2012) (0)
Effects of in-situ arsenic-doped amorphous silicon emitter process on SiGe heterojunction bipolar transistors (1999) (0)
Low-lying Electronic States of Nitrosyl Cyanide (NCNO): An ab initio MCHF Study. (1986) (0)
Formaldehyde: Ab initio MCSCF+CI transition state for H/sub 2/CO. -->. CO+H/sub 2/ on the S/sub 0/ surface (1983) (0)
SEPARATION AND PURIFICATION OF Ag$sup 111$, Mo$sup 99$, Te$sup 132$, AND Cd$sup 115$ IN FISSION PRODUCT MIXTURES (1963) (0)
Adsorption States and Mobility of TMAA Molecules on Reduced TiO2(110) Surface (2010) (0)
Mechanisms and Kinetics of Organic Aging and Characterization of Intermediates in High Level Waste (2002) (0)
Adsorption and diffusion of transition metal clusters over γ-alumina (2007) (0)
Simulation of proton transport in hydrated Nafion membrane using the Quantum Hopping Molecular Dynamics ( Q-HOP MD ) method (2008) (0)
Substructure Study of the high Tc superconducting phase (1987) (0)
Modeling of Reactivities of Organic Molecules by Means of Ab Initio MD Method (1999) (0)
Theoretical characterization of charge transport in chromia (alpha-Cr2O3). (2005) (0)
Raman Tensors of Some Prominent Bands of Nucleotides and Their Orientations in Biopolymers (1995) (0)
Theoretical investigation of Ni(II) complexes for hydrogen oxidation and hydrogen production (2011) (0)
ENERGY DERIVATIVES FOR CONFIGURATION INTERACTION WAVEFUNCTIONS - eScholarship (2013) (0)
HYDROGEN ATOM ABSTRACTION FROM ALDEHYDES: HYDROXYL + FORMALDEHYDE AND ATOMIC OXYGEN + FORMALDEHYDE (1984) (0)
Density functional theory modeling of metal oxide catalysts (2011) (0)
Preface to special issue on advances in quantum chemistry (2022) (0)
A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere (2002) (0)
THEORETICAL STUDY OF OXIDATION REACTIONS: MECHANISM OF THE O(**3P) plus H//2CO REACTION. (1983) (0)
ON THE ELECTRONIC STRUCTURE OF CUBENE C8H6 (1982) (0)
Ab initio study of cyanogen: the X vector /sub 1/. sigma. /sub g//sup +/, a vector/sup 3/. sigma. /sub u//sup +/, B vector/sup 1/. delta. /sub u/, and C vector/sup 1/II/sub u/ states (1985) (0)
Theoretical study of intermolecular energy transfer of an electronically excited diatomic molecule by atom impact: He(/sup 1/S) + H/sub 2/(B /sup 1/. sigma. /sup +/ /sub u/) (1985) (0)
Melting Free Energies of DNA Duplexes with oxidized Base Residues and Abasic sites: A Molecular Dynamics Characterization (2006) (0)
Inside Cover: The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes (Chem. Eur. J. 21/2012) (2012) (0)
Chemical reaction as a quantum transition. [ClI + D. -->. Cl + ID; OH + D. -->. OD + H] (1984) (0)
Photodissociation as a quantum transition: Photofragment vibrational distributions of C/sub 2/N/sub 2/ (C-italic-tilde /sup 1/Pi/sub u/) predissociation (1987) (0)
Computational Studies in Molecular Geochemistry and Biogeochemistry (2006) (0)
Theoretical study of electrophilic addition: O(/sup 3/P)+C/sub 2/H/sub 4/ (1982) (0)
FORMALDEHYDE: AB INITIO MCSCF + CI TRANSITION STATE FOR FORMALDEHYDE → CARBON MONOXIDE + DIATOMIC HYDROGEN ON THE S0 SURFACE (1984) (0)
Iron, water, and carbon tetrachloride: A theoretical study (2009) (0)
Electron Transfer at the Cytochrome / Mineral Interface: An Overview of the EMSL BGC Modeling Component (2006) (0)
AB INITIO CALCULATION OF ELECTRON AFFINITY: $C_{2}$ AND $C_{2}{^{-}}$ (1979) (0)
Coupled-channel study of rotational excitation of an electronically excited diatomic molecule by atom impact: He(/sup 1/S)+H/sub 2/ (B /sup 1/. sigma. /sup +//sub u/) (1986) (0)
Hydrogen atom abstraction from aldehydes: OH+H/sub 2/CO and O+H/sub 2/CO (1984) (0)
Emitter-base design tradeoffs in 120GHZ sige HBTs (2004) (0)
THE ELECTRONIC STRUCTURE OF $B_{2}$ (1977) (0)

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