Detalhe da pesquisa
1.
Interplay between protonation and Jahn-Teller effects in a manganese vanadium cubane water oxidation catalyst.
J Chem Phys
; 160(8)2024 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38411230
2.
Excited states of ortho-nitrobenzaldehyde as a challenging case for single- and multi-reference electronic structure theory.
J Comput Chem
; 44(14): 1381-1394, 2023 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-36825673
3.
Role of Ultrafast Internal Conversion and Intersystem Crossing in the Nonadiabatic Relaxation Dynamics of ortho-Nitrobenzaldehyde.
J Phys Chem A
; 127(28): 5872-5886, 2023 Jul 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37405967
4.
Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution.
J Phys Chem A
; 127(45): 9520-9529, 2023 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37917883
5.
Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations.
J Am Chem Soc
; 144(28): 12861-12873, 2022 07 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35776920
6.
Surface Hopping Dynamics on Vibronic Coupling Models.
Acc Chem Res
; 54(20): 3760-3771, 2021 10 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-34570472
7.
Nonadiabatic excited-state dynamics of ReCl(CO)3(bpy) in two different solvents.
Phys Chem Chem Phys
; 24(42): 25864-25877, 2022 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-36279148
8.
Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst.
Chemistry
; 27(68): 17066-17077, 2021 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34643965
9.
Spectral Signatures of Oxidation States in a Manganese-Oxo Cubane Water Oxidation Catalyst.
Chemistry
; 27(68): 17078-17086, 2021 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-34523763
10.
On the population of triplet states of 2-seleno-thymine.
Phys Chem Chem Phys
; 23(9): 5447-5454, 2021 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33650609
11.
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) 3 (Dmp)(His124)(Trp122)] + in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study.
Theor Chem Acc
; 139(3): 65, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-32214889
12.
Particle Swarm Contour Search Algorithm.
Entropy (Basel)
; 22(4)2020 Apr 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-33286181
13.
Molecular Photochemistry: Recent Developments in Theory.
Angew Chem Int Ed Engl
; 59(39): 16832-16846, 2020 09 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32052547
14.
Microgravimetric and Spectroscopic Analysis of Solid-Electrolyte Interphase Formation in Presence of Additives.
Chemphyschem
; 20(5): 655-664, 2019 03 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30618192
15.
Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses.
J Chem Phys
; 151(24): 244115, 2019 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31893890
16.
Highly efficient surface hopping dynamics using a linear vibronic coupling model.
Phys Chem Chem Phys
; 21(1): 57-69, 2018 Dec 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30306987
17.
Interstate vibronic coupling constants between electronic excited states for complex molecules.
J Chem Phys
; 148(12): 124119, 2018 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29604835
18.
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil.
Molecules
; 23(11)2018 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30388739
19.
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine.
Phys Chem Chem Phys
; 19(8): 5888-5894, 2017 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-28176998
20.
Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects.
Phys Chem Chem Phys
; 19(40): 27240-27250, 2017 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-28984331