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
4576 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
1020 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
657 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
610 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
602 2018 Quantum simulation for high-energy physics CW Bauer, Z Davoudi, AB Balantekin, T Bhattacharya, M Carena, ...
PRX quantum 4 (2), 027001, 2023
239 2023 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 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
182 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
174 2020 Quantum algorithm for high energy physics simulations B Nachman, D Provasoli, WA De Jong, CW Bauer
Physical review letters 126 (6), 062001, 2021
163 2021 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
162 2021 A Direct Dynamics Trajectory Study of F- + CH3 OOH 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
155 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
144 1997 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
140 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
140 2020 Structures and binding enthalpies of D Feller, ED Glendening, WA De Jong
The Journal of chemical physics 110 (3), 1475-1491, 1999
140 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
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
126 * 2020 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon KM Jablonka, Q Ai, A Al-Feghali, S Badhwar, JD Bocarsly, AM Bran, ...
Digital Discovery 2 (5), 1233-1250, 2023
121 2023 
Eric BylaskaChemical Physics Theory Team, Pacific Northwest National LaboratoryEmail verificata su pnnl.gov