Detalhe da pesquisa
1.
Quantum computation of stopping power for inertial fusion target design.
Proc Natl Acad Sci U S A
; 121(23): e2317772121, 2024 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38820000
2.
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers.
Proc Natl Acad Sci U S A
; 119(38): e2203533119, 2022 09 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-36095200
3.
Conservation laws in coupled cluster dynamics at finite temperature.
J Chem Phys
; 155(4): 044103, 2021 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34340387
4.
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
J Chem Phys
; 155(8): 084801, 2021 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34470363
5.
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states.
Phys Chem Chem Phys
; 22(15): 8182-8192, 2020 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-32249856
6.
Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems.
J Chem Phys
; 152(22): 224104, 2020 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32534540
7.
A coupled cluster framework for electrons and phonons.
J Chem Phys
; 153(22): 224112, 2020 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33317297
8.
Recent developments in the PySCF program package.
J Chem Phys
; 153(2): 024109, 2020 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32668948
9.
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states.
J Chem Phys
; 149(4): 044116, 2018 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30068195
10.
Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules.
J Chem Phys
; 146(4): 044112, 2017 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28147521
11.
Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering.
J Chem Phys
; 146(23): 234107, 2017 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28641431
12.
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations.
J Chem Phys
; 146(4): 044111, 2017 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28147535
13.
Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation.
J Phys Chem A
; 120(27): 5053-64, 2016 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26983013
14.
Erratum: "Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems" [J. Chem. Phys. 152, 224104 (2020)].
J Chem Phys
; 154(13): 139902, 2021 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33832246
15.
Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions.
J Chem Phys
; 143(7): 074103, 2015 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26298111
16.
Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation.
J Chem Phys
; 142(5): 054103, 2015 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25662632
17.
Fast Emulation of Fermionic Circuits with Matrix Product States.
J Chem Theory Comput
; 20(9): 3719-3728, 2024 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38661337
18.
Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)].
J Chem Phys
; 149(13): 139901, 2018 10 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30292210
19.
Quantum harmonic free energies for biomolecules and nanomaterials.
Nat Comput Sci
; 3(4): 328-333, 2023 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-38177936
20.
Fast Exchange with Gaussian Basis Set Using Robust Pseudospectral Method.
J Chem Theory Comput
; 18(12): 7306-7320, 2022 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36417710