Detalhe da pesquisa
1.
A fast and smooth one-electron approach for investigating charge transfer states and D1-D0 crossings for systems with odd numbers of electrons.
J Chem Phys
; 160(21)2024 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38832731
2.
Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states.
J Chem Phys
; 160(5)2024 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38310474
3.
A simple one-electron expression for electron rotational factors.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38526113
4.
Practical phase-space electronic Hamiltonians for ab initio dynamics.
J Chem Phys
; 160(12)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38526114
5.
Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency.
J Chem Phys
; 159(11)2023 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37728203
6.
A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin.
J Chem Phys
; 157(1): 011101, 2022 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35803809
7.
On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure.
J Chem Phys
; 156(23): 234107, 2022 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35732536
8.
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics.
J Chem Phys
; 154(11): 110901, 2021 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33752344
9.
A "backtracking" correction for the fewest switches surface hopping algorithm.
J Chem Phys
; 153(11): 111101, 2020 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32962370
10.
Erratum: "On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure" [J. Chem. Phys. 156, 234107 (2022)].
J Chem Phys
; 159(21)2023 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38038213
11.
Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S + H2 â SH + H Reaction.
J Phys Chem Lett
; 15(12): 3434-3440, 2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38507592
12.
Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping.
J Chem Theory Comput
; 19(3): 718-732, 2023 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36655857
13.
Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy.
J Chem Theory Comput
; 18(4): 2075-2090, 2022 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35263116
14.
Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method.
J Phys Chem Lett
; 13(32): 7398-7404, 2022 Aug 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-35926097
15.
LncRNA and mRNA interaction study based on transcriptome profiles reveals potential core genes in the pathogenesis of human thoracic aortic dissection.
Mol Med Rep
; 18(3): 3167-3176, 2018 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-30066903