| 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 | 4030 | 2010 |
| 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 | 841 | 2001 |
| Computation of molecular spectra on a quantum processor with an error-resilient algorithm JI Colless, VV Ramasesh, D Dahlen, MS Blok, ME Kimchi-Schwartz, ... Physical Review X 8 (1), 011021, 2018 | 379 | 2018 |
| Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states JR McClean, ME Kimchi-Schwartz, J Carter, WA De Jong Physical Review A 95 (4), 042308, 2017 | 347 | 2017 |
| 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), 184102, 2020 | 267 | 2020 |
| Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds D Feller, KA Peterson, WA De Jong, DA Dixon The Journal of chemical physics 118 (8), 3510-3522, 2003 | 214 | 2003 |
| A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path JG López, G Vayner, U Lourderaj, SV Addepalli, S Kato, WA DeJong, ... Journal of the American Chemical Society 129 (32), 9976-9985, 2007 | 144 | 2007 |
| Relativistic and correlated calculations on the ground, excited, and ionized states of iodine WA De Jong, L Visscher, WC Nieuwpoort The Journal of chemical physics 107 (21), 9046-9058, 1997 | 135 | 1997 |
| Structures and binding enthalpies of clusters, Ag, Au D Feller, ED Glendening, WA De Jong The Journal of chemical physics 110 (3), 1475-1491, 1999 | 134 | 1999 |
| Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials WA De Jong, E Aprà, TL Windus, JA Nichols, RJ Harrison, KE Gutowski, ... The Journal of Physical Chemistry A 109 (50), 11568-11577, 2005 | 120 | 2005 |
| Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations KD Vogiatzis, D Ma, J Olsen, L Gagliardi, WA De Jong The Journal of chemical physics 147 (18), 184111, 2017 | 109 | 2017 |
| Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark M Srebro, N Govind, WA De Jong, J Autschbach The Journal of Physical Chemistry A 115 (40), 10930-10949, 2011 | 109 | 2011 |
| Vibrational Spectroscopy of Mass-Selected [UO2(ligand)n]2+ Complexes in the Gas Phase: Comparison with Theory GS Groenewold, AK Gianotto, KC Cossel, MJ Van Stipdonk, DT Moore, ... Journal of the American Chemical Society 128 (14), 4802-4813, 2006 | 104 | 2006 |
| Equatorial and apical solvent shells of the ion P Nichols, EJ Bylaska, GK Schenter, W de Jong The journal of chemical physics 128 (12), 124507, 2008 | 101 | 2008 |
| Third-order Douglas–Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides S Hirata, T Yanai, WA De Jong, T Nakajima, K Hirao The Journal of chemical physics 120 (7), 3297-3310, 2004 | 98 | 2004 |
| Indirect dynamics in a highly exoergic substitution reaction J Mikosch, J Zhang, S Trippel, C Eichhorn, R Otto, R Sun, WA De Jong, ... Journal of the American Chemical Society 135 (11), 4250-4259, 2013 | 97 | 2013 |
| Thermodynamic Properties of the C5, C6, and C8 n-Alkanes from ab Initio Electronic Structure Theory L Pollack, TL Windus, WA De Jong, DA Dixon The Journal of Physical Chemistry A 109 (31), 6934-6938, 2005 | 97 | 2005 |
| High-level ab initio calculations for the four low-lying families of minima of. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing … GS Fanourgakis, E Aprà, WA De Jong, SS Xantheas The Journal of chemical physics 122 (13), 134304, 2005 | 94 | 2005 |
| Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium WA De Jong, RJ Harrison, JA Nichols, DA Dixon Theoretical Chemistry Accounts 107 (1), 22-26, 2001 | 93 | 2001 |
| The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory U Lourderaj, R Sun, SC Kohale, GL Barnes, WA De Jong, TL Windus, ... Computer Physics Communications 185 (3), 1074-1080, 2014 | 89 | 2014 |
Eric BylaskaChemical Physics Theory Team, Pacific Northwest National LaboratoryVerified email at pnnl.gov
