| Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions RA Kendall, TH Dunning, RJ Harrison The Journal of chemical physics 96 (9), 6796-6806, 1992 | 15561 | 1992 |
| Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets WA De Jong, RJ Harrison, DA Dixon The Journal of Chemical Physics 114 (1), 48-53, 2001 | 979 | 2001 |
| The international exascale software project roadmap J Dongarra, P Beckman, T Moore, P Aerts, G Aloisio, JC Andre, D Barkai, ... The international journal of high performance computing applications 25 (1 …, 2011 | 939 | 2011 |
| 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 | 870 | 2000 |
| 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 | 560 | 2007 |
| 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 | 559 | 2020 |
| MPI: A Message-Passing Interface Standard; June 12, 1995;[version 1.1] Message Passing Interface Forum University of Tennessee, 1995 | 552* | 1995 |
| Global arrays: A nonuniform memory access programming model for high-performance computers J Nieplocha, RJ Harrison, RJ Littlefield The Journal of Supercomputing 10, 169-189, 1996 | 476 | 1996 |
| Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles SS Xantheas, CJ Burnham, RJ Harrison The Journal of chemical physics 116 (4), 1493-1499, 2002 | 451 | 2002 |
| Global Arrays: A portable" shared-memory" programming model for distributed memory computers J Nieplocha, RJ Harrison, RJ Littlefield Supercomputing'94: Proceedings of the 1994 ACM/IEEE conference on …, 1994 | 340 | 1994 |
| Multiresolution quantum chemistry: Basic theory and initial applications RJ Harrison, GI Fann, T Yanai, Z Gan, G Beylkin The Journal of chemical physics 121 (23), 11587-11598, 2004 | 315 | 2004 |
| Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers DE Bernholdt, RJ Harrison Chemical Physics Letters 250 (5-6), 477-484, 1996 | 278 | 1996 |
| Full ci calculations on bh, h2o, nh3, and hf RJ Harrison, NC Handy Chemical Physics Letters 95 (4-5), 386-391, 1983 | 264 | 1983 |
| Synthesis of high-performance parallel programs for a class of ab initio quantum chemistry models G Baumgartner, A Auer, DE Bernholdt, A Bibireata, V Choppella, ... Proceedings of the IEEE 93 (2), 276-292, 2005 | 255 | 2005 |
| NWCHEM, a computational chemistry package for parallel computers, Version 4.6 TP Straatsma, E Apra, TL Windus, EJ Bylaska, W de Jong, S Hirata, ... Pacific Northwest National Laboratory, Richland, Washington, 99352-0999, 2004 | 238 | 2004 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 224 | 2020 |
| Approximating full configuration interaction with selected configuration interaction and perturbation theory RJ Harrison The Journal of chemical physics 94 (7), 5021-5031, 1991 | 224 | 1991 |
| Automatic code generation for many-body electronic structure methods: the tensor contraction engine AA Auer, G Baumgartner, DE Bernholdt, A Bibireata, V Choppella, ... Molecular Physics 104 (2), 211-228, 2006 | 172 | 2006 |
| Exascale software study: Software challenges in extreme scale systems S Amarasinghe, D Campbell, W Carlson, A Chien, W Dally, E Elnohazy, ... DARPA IPTO, Air Force Research Labs, Tech. Rep, 1-153, 2009 | 150 | 2009 |
| Isomers and excitation energies of C4 DH Magers, RJ Harrison, RJ Bartlett The Journal of chemical physics 84 (6), 3284-3290, 1986 | 148 | 1986 |
Thom DunningPacific Northwest National Laboratory & University of Washington在 uw.edu 的电子邮件经过验证
