Detalhe da pesquisa
1.
Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals.
Chem Rev
; 122(24): 17339-17396, 2022 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36278801
2.
Excited-state singlet-triplet inversion in hexagonal aromatic and heteroaromatic compounds.
Phys Chem Chem Phys
; 25(33): 21875-21882, 2023 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37566410
3.
Reduction of CO2 with Hydrated Electrons: Ab Initio Computational Studies for Finite-Size Cluster Models.
J Phys Chem A
; 127(15): 3372-3380, 2023 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37022300
4.
Ab initio trajectory surface-hopping dynamics studies of excited-state proton-coupled electron transfer reactions in trianisoleheptazine-phenol complexes.
Phys Chem Chem Phys
; 24(26): 15925-15936, 2022 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35726762
5.
On the propensity of formation of cyclobutane dimers in face-to-face and face-to-back uracil stacks in solution.
Phys Chem Chem Phys
; 24(24): 14836-14845, 2022 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35697028
6.
Ab Initio Electronic Structure Study of the Photoinduced Reduction of Carbon Dioxide with the Heptazinyl Radical.
J Phys Chem A
; 126(18): 2778-2787, 2022 May 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35476421
7.
Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil-water clusters.
Phys Chem Chem Phys
; 23(4): 2594-2604, 2021 Feb 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33475644
8.
Triangular boron carbon nitrides: an unexplored family of chromophores with unique properties for photocatalysis and optoelectronics.
Phys Chem Chem Phys
; 23(23): 12968-12975, 2021 Jun 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-34059871
9.
Ab Initio Nonadiabatic Surface-Hopping Trajectory Simulations of Photocatalytic Water Oxidation and Hydrogen Evolution with the Heptazine Chromophore.
J Phys Chem A
; 125(45): 9917-9931, 2021 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34748705
10.
Strong static and dynamic Jahn-Teller and pseudo-Jahn-Teller effects in niobium tetrafluoride.
J Chem Phys
; 154(12): 124305, 2021 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33810698
11.
Effects of high pulse intensity and chirp in two-dimensional electronic spectroscopy of an atomic vapor.
Opt Express
; 28(18): 25806-25829, 2020 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32906864
12.
Photoinduced water oxidation in pyrimidine-water clusters: a combined experimental and theoretical study.
Phys Chem Chem Phys
; 22(22): 12502-12514, 2020 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32452507
13.
Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability.
J Phys Chem A
; 124(19): 3698-3710, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32315528
14.
Photooxidation of water with heptazine-based molecular photocatalysts: Insights from spectroscopy and computational chemistry.
J Chem Phys
; 153(10): 100902, 2020 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32933269
15.
Multi-faceted spectroscopic mapping of ultrafast nonadiabatic dynamics near conical intersections: A computational study.
J Chem Phys
; 153(17): 174111, 2020 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33167631
16.
UV absorption spectra of DNA bases in the 350-190 nm range: assignment and state specific analysis of solvation effects.
Phys Chem Chem Phys
; 21(41): 22782-22793, 2019 Oct 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-31595896
17.
Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine-water clusters.
Phys Chem Chem Phys
; 21(26): 14073-14079, 2019 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30675882
18.
Mechanisms of photoreactivity in hydrogen-bonded adenine-H2O complexes.
Phys Chem Chem Phys
; 21(26): 14238-14249, 2019 Jul 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30543228
19.
Role of the Pyridinyl Radical in the Light-Driven Reduction of Carbon Dioxide: A First-Principles Study.
J Phys Chem A
; 123(17): 3678-3684, 2019 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-30958000
20.
Singlet-Triplet Inversion in Heptazine and in Polymeric Carbon Nitrides.
J Phys Chem A
; 123(38): 8099-8108, 2019 Sep 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31466450