| 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 | 23421 | 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 | 2047 | 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 | 951 | 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 | 884 | 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 | 687 | 2004 |
| 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 | 580 | 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 | 564 | 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 | 541 | 1991 |
| 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 | 533 | 2020 |
| Electron transport via polaron hopping in bulk : A density functional theory characterization NA Deskins, M Dupuis Physical Review B 75 (19), 195212, 2007 | 497 | 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 | 425 | 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 | 425 | 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 | 361 | 2005 |
| Revisiting small clusters of water molecules KS Kim, M Dupuis, GC Lie, E Clementi Chemical physics letters 131 (6), 451-456, 1986 | 357 | 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 | 338 | 1978 |
| An ab initio model of electron transport in hematite basal planes KM Rosso, DMA Smith, M Dupuis The Journal of chemical physics 118 (14), 6455-6466, 2003 | 335 | 2003 |
| Numerical integration using Rys polynomials HF King, M Dupuis Journal of Computational Physics 21 (2), 144-165, 1976 | 312 | 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 | 287 | 1993 |
| The intrinsic reaction coordinate and the rotational barrier in silaethylene MW Schmidt, MS Gordon, M Dupuis Journal of the American Chemical Society 107 (9), 2585-2589, 1985 | 286 | 1985 |
| 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 | 281 | 2018 |
