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Bert de Jong
Bert de Jong
Verified email at lbl.gov
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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
40302010
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
8412001
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
3792018
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
3472017
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
2672020
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
2142003
A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path
JG Lˇpez, G Vayner, U Lourderaj, SV Addepalli, S Kato, WA DeJong, ...
Journal of the American Chemical Society 129 (32), 9976-9985, 2007
1442007
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
1351997
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
1341999
Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials
WA De Jong, E AprÓ, TL Windus, JA Nichols, RJ Harrison, KE Gutowski, ...
The Journal of Physical Chemistry A 109 (50), 11568-11577, 2005
1202005
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
1092017
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
1092011
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
1042006
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
1012008
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
982004
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
972013
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
972005
High-level ab initio calculations for the four low-lying families of minima of. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharingá…
GS Fanourgakis, E AprÓ, WA De Jong, SS Xantheas
The Journal of chemical physics 122 (13), 134304, 2005
942005
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
932001
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
892014
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