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 | 4445 | 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 | 968 | 2001 |
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 | 559 | 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), 2020 | 555 | 2020 |
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 | 553 | 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 | 226 | 2003 |
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 | 161 | 2017 |
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 | 153 | 2007 |
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 | 146 | 2020 |
Quantum algorithm for high energy physics simulations B Nachman, D Provasoli, WA De Jong, CW Bauer Physical review letters 126 (6), 062001, 2021 | 140 | 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 | 139 | 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 | 138 | 1999 |
Quantum simulation for high-energy physics CW Bauer, Z Davoudi, AB Balantekin, T Bhattacharya, M Carena, ... PRX quantum 4 (2), 027001, 2023 | 134 | 2023 |
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 | 129 | 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 | 125 | 2011 |
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 | 117 | 2021 |
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 | 116 | 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 | 114 | 2020 |
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 | 111 | 2006 |
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 | 108 | 2014 |