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Bert de Jong
Bert de Jong
Verified email at lbl.gov
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Cited by
Year
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
44122010
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
9502001
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
5382017
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
5372018
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
5302020
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
2222003
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
1542017
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
1522007
Quantum algorithm for high energy physics simulations
B Nachman, D Provasoli, WA De Jong, CW Bauer
Physical review letters 126 (6), 062001, 2021
1382021
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
1381999
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
1381997
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
1372020
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
1282005
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
1212011
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
1132020
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
1102006
Quantum simulation for high-energy physics
CW Bauer, Z Davoudi, AB Balantekin, T Bhattacharya, M Carena, ...
PRX quantum 4 (2), 027001, 2023
1092023
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
1092020
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
1082013
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
1072021
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