| 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 | 3605 | 2010 |
| CRYSTAL95 R Dovesi, VR Saunders, C Roetti, M Causa, NM Harrison, R Orlando, ... University of Torino, 1996 | 1095* | 1996 |
| High performance computational chemistry: An overview of NWChem a distributed parallel application RA Kendall, E Apra, ... Comput. Phys. Commun 128, 260, 2000 | 834 | 2000 |
| NWChem A Computational Chemistry Package for Parallel Computers, Version 5.0 TL Windus, S Hirata, MT Hackler, Y Zhao, PD Fan, RJ Harrison, M Dupuis, ... Pacific Northwest National Laboratory: Washington, 2006 | 790* | 2006 |
| NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1 (2007) EJ Bylaska, WA de Jong, K Kowalski, TP Straatsma, M Valiev, D Wang, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 0 | 601* | |
| NWCHEM, Version 4.7, a computational chemistry package for parallel computers E Aprà, TL Windus, TP Straatsma Pacific Northwest National Laboratory, Richland, WA, 99352-0999, 2005 | 486* | 2005 |
| Ab initio study of MnO and NiO MD Towler, NL Allan, NM Harrison, VR Saunders, WC Mackrodt, E Apra Physical Review B 50 (8), 5041, 1994 | 483 | 1994 |
| Advances, applications and performance of the global arrays shared memory programming toolkit J Nieplocha, B Palmer, V Tipparaju, M Krishnan, H Trease, E Aprà The International Journal of High Performance Computing Applications 20 (2 …, 2006 | 406 | 2006 |
| NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6 (2004) TP Straatsma, E Aprà, TL Windus, EJ Bylaska, W de Jong, S Hirata, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 0 | 234* | |
| High-level ab initio calculations for the four low-lying families of minima of (H2O) 20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials GS Fanourgakis, E Apra, SS Xantheas The Journal of chemical physics 121 (6), 2655-2663, 2004 | 221 | 2004 |
| High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 S Yoo, E Aprà, XC Zeng, SS Xantheas The Journal of Physical Chemistry Letters 1 (20), 3122-3127, 2010 | 144 | 2010 |
| The binding energies of the D2d and S4 water octamer isomers: High-level electronic structure and empirical potential results SS Xantheas, E Aprà The Journal of chemical physics 120 (2), 823-828, 2004 | 143 | 2004 |
| Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art R Dovesi, C Roetti, C Freyria-Fava, E Apra, VR Saunders, NM Harrison Philosophical Transactions of the Royal Society of London A: Mathematical …, 1992 | 132* | 1992 |
| Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl M Prencipe, A Zupan, R Dovesi, E Aprà, VR Saunders Physical Review B 51 (6), 3391, 1995 | 128 | 1995 |
| A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory S Hirata, CG Zhan, E Apra, TL Windus, DA Dixon Journal of Physical Chemistry A 107 (47), 10154-10158, 2003 | 123 | 2003 |
| Density-functional global optimization of gold nanoclusters E Aprà, R Ferrando, A Fortunelli Physical Review B 73 (20), 205414, 2006 | 118 | 2006 |
| Computational approaches to the chemical conversion of carbon dioxide D Cheng, FR Negreiros, E Aprà, A Fortunelli ChemSusChem 6 (6), 944-965, 2013 | 117 | 2013 |
| Parallel computational chemistry made easier: The development of NWChem DE Bernholdt, E Apra, HA Früchtl, MF Guest, RJ Harrison, RA Kendall, ... International Journal of Quantum Chemistry 56 (S29), 475-483, 1995 | 117 | 1995 |
| Amorphization mechanism of icosahedral metal nanoclusters E Aprà, F Baletto, R Ferrando, A Fortunelli Physical review letters 93 (6), 065502, 2004 | 113 | 2004 |
| Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO WC Mackrodt, NM Harrison, VR Saunders, NL Allan, MD Towler, E Apra, ... Philosophical Magazine A 68 (4), 653-666, 1993 | 113 | 1993 |
Karol KowalskiPacific Northwest National LaboratoryVerified email at pnnl.gov
