Bert de Jong
Bert de Jong
Verifierad e-postadress på 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
37122010
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
7482001
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
2732018
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
2272017
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
2102003
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
1352007
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
1291999
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
1261997
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
1132005
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
1002020
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
1002011
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
1002006
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
972008
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
962004
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
952005
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
High-level ab initio calculations for the four low-lying families of minima of. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing …
GS Fanourgakis, E Aprà, WA De Jong, SS Xantheas
The Journal of chemical physics 122 (13), 134304, 2005
902005
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
872013
Atomic Many-Body Effects for the -Shell Photoelectron Spectra of Transition Metals
PS Bagus, R Broer, WA De Jong, WC Nieuwpoort, F Parmigiani, ...
Physical review letters 84 (10), 2259, 2000
872000
Utilizing high performance computing for chemistry: parallel computational chemistry
WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ...
Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010
812010
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Artiklar 1–20