General atomic and molecular electronic structure system MW Schmidt, KK Baldridge, JA Boatz, ST Elbert, MS Gordon, JH Jensen, ...
Journal of computational chemistry 14 (11), 1347-1363, 1993
23616 1993 Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation AM Appel, JE Bercaw, AB Bocarsly, H Dobbek, DL DuBois, M Dupuis, ...
Chemical reviews 113 (8), 6621-6658, 2013
2176 2013 Evaluation of molecular integrals over Gaussian basis functions M Dupuis, J Rys, HF King
The Journal of Chemical Physics 65 (1), 111-116, 1976
971 1976 High performance computational chemistry: An overview of NWChem a distributed parallel application RA Kendall, E Aprà, DE Bernholdt, EJ Bylaska, M Dupuis, GI Fann, ...
Computer Physics Communications 128 (1-2), 260-283, 2000
873 2000 Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances BC Garrett, DA Dixon, DM Camaioni, DM Chipman, MA Johnson, ...
Chemical reviews 105 (1), 355-390, 2004
711 2004 NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
625 2020 Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: applications to polyenes C4H6 to C22H24 GJB Hurst, M Dupuis, E Clementi
The Journal of chemical physics 89 (1), 385-395, 1988
583 1988 NWChem, A computational chemistry package for parallel computers, version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007
561 2007 Frequency dependent nonlinear optical properties of molecules: Formulation and implementation in the HONDO program SP Karna, M Dupuis
Journal of computational chemistry 12 (4), 487-504, 1991
539 1991 Electron transport via polaron hopping in bulk NA Deskins, M Dupuis
Physical Review B—Condensed Matter and Materials Physics 75 (19), 195212, 2007
523 2007 Ab initio study of the nonlinear optical properties of urea: electron correlation and dispersion effects C Adant, M Dupuis, JL Bredas
International Journal of Quantum Chemistry 56 (S29), 497-507, 1995
438 1995 Electric-field induced intramolecular electron transfer in spiro. pi.-electron systems and their suitability as molecular electronic devices. A theoretical study A Farazdel, M Dupuis, E Clementi, A Aviram
Journal of the American Chemical Society 112 (11), 4206-4214, 1990
435 1990 Charge transport in metal oxides: A theoretical study of hematite α-Fe2O3 N Iordanova, M Dupuis, KM Rosso
The Journal of chemical physics 122 (14), 2005
373 2005 Revisiting small clusters of water molecules KS Kim, M Dupuis, GC Lie, E Clementi
Chemical physics letters 131 (6), 451-456, 1986
358 1986 Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates M Dupuis, HF King
The Journal of Chemical Physics 68 (9), 3998-4004, 1978
339 1978 An ab initio model of electron transport in hematite KM Rosso, DMA Smith, M Dupuis
The Journal of chemical physics 118 (14), 6455-6466, 2003
338 2003 Numerical integration using Rys polynomials HF King, M Dupuis
Journal of Computational Physics 21 (2), 144-165, 1976
315 1976 Electron correlation effects in hyperpolarizabilities of p-nitroaniline F Sim, S Chin, M Dupuis, JE Rice
The Journal of Physical Chemistry 97 (6), 1158-1163, 1993
298 1993 Water oxidation on a mononuclear manganese heterogeneous catalyst J Guan, Z Duan, F Zhang, SD Kelly, R Si, M Dupuis, Q Huang, JQ Chen, ...
Nature Catalysis 1 (11), 870-877, 2018
292 2018 Computation of electron repulsion integrals using the Rys quadrature method J Rys, M Dupuis, HF King
Journal of Computational Chemistry 4 (2), 154-157, 1983
289 1983 