| NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ... Computer Physics Communications 181 (9), 1477-1489, 2010 | 4527 | 2010 |
| 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 |
| The GAMESS-UK electronic structure package: algorithms, developments and applications MF Guest*, IJ Bush, HJJ Van Dam, P Sherwood, JMH Thomas, ... Molecular physics 103 (6-8), 719-747, 2005 | 574 | 2005 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 225 | 2020 |
| Point defects in ZnO AA Sokol, SA French, ST Bromley, CRA Catlow, HJJ van Dam, ... Faraday discussions 134, 267-282, 2007 | 200 | 2007 |
| High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ... Journal of chemical information and modeling 62 (1), 116-128, 2021 | 108 | 2021 |
| Utilizing high performance computing for chemistry: parallel computational chemistry WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ... Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010 | 107 | 2010 |
| Starting SCF calculations by superposition of atomic densities JH Van Lenthe, R Zwaans, HJJ Van Dam, MF Guest Journal of computational chemistry 27 (8), 926-932, 2006 | 95 | 2006 |
| GAMESS-UK User’s Guide and Reference Manual MF Guest, J Kendrick, JH Van Lenthe, P Sherwood Computing for Science Ltd., Daresbury Laboratory, Warrington, England, 1993 | 69 | 1993 |
| From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 63 | 2021 |
| Simulating one-photon absorption and resonance Raman scattering spectra using analytical excited state energy gradients within time-dependent density functional theory DW Silverstein, N Govind, HJJ Van Dam, L Jensen Journal of chemical theory and computation 9 (12), 5490-5503, 2013 | 58 | 2013 |
| QM/MM modelling of the TS-1 catalyst using HPCx J To, P Sherwood, AA Sokol, IJ Bush, CRA Catlow, HJJ Van Dam, ... Journal of Materials Chemistry 16 (20), 1919-1926, 2006 | 50 | 2006 |
| Structure, optical properties and defects in nitride (III–V) nanoscale cage clusters SA Shevlin, ZX Guo, HJJ Van Dam, P Sherwood, CRA Catlow, AA Sokol, ... Physical Chemistry Chemical Physics 10 (14), 1944-1959, 2008 | 49 | 2008 |
| Noniterative multireference coupled cluster methods on heterogeneous CPU–GPU systems K Bhaskaran-Nair, W Ma, S Krishnamoorthy, O Villa, HJJ van Dam, ... Journal of Chemical Theory and Computation 9 (4), 1949-1957, 2013 | 46 | 2013 |
| Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT E Berardo, HS Hu, HJJ Van Dam, SA Shevlin, SM Woodley, K Kowalski, ... Journal of Chemical Theory and Computation 10 (12), 5538-5548, 2014 | 45 | 2014 |
| The size consistency of multi-reference Møller–Plesset perturbation theory HJJ Van Dam, JH VAN LENTHE, P Pulay Molecular Physics 93 (3), 431-439, 1998 | 44 | 1998 |
| NWChem: scalable parallel computational chemistry HJJ van Dam, WA De Jong, E Bylaska, N Govind, K Kowalski, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (6), 888-894, 2011 | 41 | 2011 |
| Exact size consistency of multireference Møller–Plesset perturbation theory HJJ van Dam, JH van Lenthe, PJA Ruttink International journal of quantum chemistry 72 (6), 549-558, 1999 | 36 | 1999 |
| On the suitability of MPI as a PGAS runtime J Daily, A Vishnu, B Palmer, H Van Dam, D Kerbyson 2014 21st International Conference on High Performance Computing (HiPC), 1-10, 2014 | 35 | 2014 |
| Formation of heteroatom active sites in zeolites by hydrolysis and inversion J To, AA Sokol, SA French, CRA Catlow, P Sherwood, HJJ van Dam Angewandte Chemie International Edition 45 (10), 1633-1638, 2006 | 34 | 2006 |