| 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 | 4535 | 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 | 1010 | 2001 |
| 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 | 629 | 2020 |
| 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 | 597 | 2017 |
| 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 | 596 | 2018 |
| 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 | 232 | 2003 |
| Quantum simulation for high-energy physics CW Bauer, Z Davoudi, AB Balantekin, T Bhattacharya, M Carena, ... PRX quantum 4 (2), 027001, 2023 | 217 | 2023 |
| 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), 2017 | 178 | 2017 |
| Zero-noise extrapolation for quantum-gate error mitigation with identity insertions A He, B Nachman, WA de Jong, CW Bauer Physical Review A 102 (1), 012426, 2020 | 168 | 2020 |
| Quantum algorithm for high energy physics simulations B Nachman, D Provasoli, WA De Jong, CW Bauer Physical review letters 126 (6), 062001, 2021 | 158 | 2021 |
| 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 | 154 | 2007 |
| Mitigating depolarizing noise on quantum computers with noise-estimation circuits M Urbanek, B Nachman, VR Pascuzzi, A He, CW Bauer, WA de Jong Physical review letters 127 (27), 270502, 2021 | 152 | 2021 |
| 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 | 143 | 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 | 140 | 1999 |
| Classical optimizers for noisy intermediate-scale quantum devices W Lavrijsen, A Tudor, J Müller, C Iancu, W De Jong 2020 IEEE international conference on quantum computing and engineering (QCE …, 2020 | 137 | 2020 |
| Ai for science: Report on the department of energy (doe) town halls on artificial intelligence (ai) for science R Stevens, V Taylor, J Nichols, AB Maccabe, K Yelick, D Brown Argonne National Lab.(ANL), Argonne, IL (United States), 2020 | 133 | 2020 |
| 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 | 131 | 2005 |
| 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 | 127 | 2011 |
| Unfolding quantum computer readout noise B Nachman, M Urbanek, WA de Jong, CW Bauer npj Quantum Information 6, 84, 2020 | 123* | 2020 |
| 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 | 116 | 2014 |
Eric BylaskaChemical Physics Theory Team, Pacific Northwest National LaboratoryVerified email at pnnl.gov
