Detalhe da pesquisa
1.
An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra.
J Chem Phys
; 158(7): 074107, 2023 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36813724
2.
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations.
J Chem Phys
; 159(7)2023 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37581418
3.
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site.
Nat Chem
; 14(8): 891-897, 2022 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35513508
4.
Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics.
J Phys Chem Lett
; 12(36): 8749-8756, 2021 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34478302
5.
Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics.
J Phys Chem Lett
; 11(15): 6156-6163, 2020 Aug 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32633523