Detalhe da pesquisa
1.
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Chem Rev
; 121(8): 4962-4998, 2021 04 28.
Artigo
Inglês
| MEDLINE | ID: mdl-33788546
2.
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method.
J Chem Phys
; 158(21)2023 Jun 07.
Artigo
Inglês
| MEDLINE | ID: mdl-37259999
3.
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.
J Chem Phys
; 158(23)2023 Jun 21.
Artigo
Inglês
| MEDLINE | ID: mdl-37326157
4.
PluginPlay: Enabling exascale scientific software one module at a time.
J Chem Phys
; 158(18)2023 May 14.
Artigo
Inglês
| MEDLINE | ID: mdl-37171197
5.
Computing Free Energies with Fluctuation Relations on Quantum Computers.
Phys Rev Lett
; 129(13): 130603, 2022 Sep 23.
Artigo
Inglês
| MEDLINE | ID: mdl-36206437
6.
Quantum Algorithm for High Energy Physics Simulations.
Phys Rev Lett
; 126(6): 062001, 2021 Feb 12.
Artigo
Inglês
| MEDLINE | ID: mdl-33635685
7.
Mitigating Depolarizing Noise on Quantum Computers with Noise-Estimation Circuits.
Phys Rev Lett
; 127(27): 270502, 2021 Dec 31.
Artigo
Inglês
| MEDLINE | ID: mdl-35061411
8.
Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory.
J Phys Chem A
; 125(36): 7825-7839, 2021 Sep 16.
Artigo
Inglês
| MEDLINE | ID: mdl-34473518
9.
Prediction of atomization energy using graph kernel and active learning.
J Chem Phys
; 150(4): 044107, 2019 Jan 28.
Artigo
Inglês
| MEDLINE | ID: mdl-30709286
10.
Stochastic resolution of identity second-order Matsubara Green's function theory.
J Chem Phys
; 151(4): 044114, 2019 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-31370516
11.
Revealing Disparate Chemistries of Protactinium and Uranium. Synthesis of the Molecular Uranium Tetroxide Anion, UO4.
Inorg Chem
; 56(6): 3686-3694, 2017 Mar 20.
Artigo
Inglês
| MEDLINE | ID: mdl-28276685
12.
Cleaving Off Uranyl Oxygens through Chelation: A Mechanistic Study in the Gas Phase.
Inorg Chem
; 56(21): 12930-12937, 2017 Nov 06.
Artigo
Inglês
| MEDLINE | ID: mdl-29019408
13.
Heptavalent Actinide Tetroxides NpO4- and PuO4-: Oxidation of Pu(V) to Pu(VII) by Adding an Electron to PuO4.
J Phys Chem A
; 121(47): 9156-9162, 2017 Nov 30.
Artigo
Inglês
| MEDLINE | ID: mdl-29136367
14.
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.
J Chem Phys
; 147(18): 184111, 2017 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-29141437
15.
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions.
J Phys Chem A
; 120(51): 10216-10222, 2016 Dec 29.
Artigo
Inglês
| MEDLINE | ID: mdl-27977185
16.
Gas phase uranyl activation: formation of a uranium nitrosyl complex from uranyl azide.
J Am Chem Soc
; 137(18): 5911-5, 2015 May 13.
Artigo
Inglês
| MEDLINE | ID: mdl-25906363
17.
Activation of CH4 by Th(+) as studied by guided ion beam mass spectrometry and quantum chemistry.
Inorg Chem
; 54(7): 3584-99, 2015 Apr 06.
Artigo
Inglês
| MEDLINE | ID: mdl-25768128
18.
Indirect dynamics in a highly exoergic substitution reaction.
J Am Chem Soc
; 135(11): 4250-9, 2013 Mar 20.
Artigo
Inglês
| MEDLINE | ID: mdl-23324058
19.
Cation-cation interactions in [(UO2)2(OH)n](4-n) complexes.
Inorg Chem
; 52(19): 11269-79, 2013 Oct 07.
Artigo
Inglês
| MEDLINE | ID: mdl-24024761
20.
Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations.
J Phys Chem A
; 117(47): 12256-67, 2013 Nov 27.
Artigo
Inglês
| MEDLINE | ID: mdl-24168210