Detalhe da pesquisa
1.
Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar-Energy Conversion: Current Status and Open Questions.
Chemphyschem
; 23(7): e202100659, 2022 04 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-35092633
2.
First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases.
Phys Chem Chem Phys
; 22(27): 15496-15508, 2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32602504
3.
Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy.
J Phys Chem A
; 124(19): 3865-3875, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32285672
4.
Electronic structure and optical properties of isolated and TiO2 -grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT.
J Comput Chem
; 40(29): 2530-2538, 2019 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31294857
5.
Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes.
Inorg Chem
; 58(8): 5069-5081, 2019 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30950264
6.
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.
Photochem Photobiol Sci
; 17(3): 323-331, 2018 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29383356
7.
Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces.
Inorg Chem
; 57(16): 10431-10441, 2018 Aug 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-30063338
8.
Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.
J Chem Phys
; 147(2): 024108, 2017 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28711042
9.
Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells.
Phys Chem Chem Phys
; 18(40): 28069-28081, 2016 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-27711638
10.
A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes.
Phys Chem Chem Phys
; 18(18): 12550-6, 2016 05 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27086578
11.
Multireference space without first solving the configuration interaction problem.
J Comput Chem
; 35(4): 313-23, 2014 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24403018
12.
Toward the understanding of the environmental effects on core ionizations.
J Comput Chem
; 35(15): 1131-9, 2014 Jun 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24752947
13.
Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
Acc Chem Res
; 46(2): 596-603, 2013 Feb 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-23249409
14.
Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.
Chemistry
; 20(40): 12901-9, 2014 Sep 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-25145959
15.
Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.
J Mol Model
; 30(6): 180, 2024 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38780881
16.
Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+.
Phys Chem Chem Phys
; 14(36): 12496-504, 2012 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-22700035
17.
Theoretical study of the absorption spectrum of a photoisomerizable iron complex.
J Phys Chem A
; 116(48): 11905-12, 2012 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-23157650
18.
Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study.
J Phys Chem A
; 116(44): 10736-44, 2012 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-23088305
19.
Dimerisation process of silybin-type flavonolignans: insights from theory.
Chemphyschem
; 12(6): 1135-42, 2011 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-21472965
20.
Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells.
J Phys Chem A
; 115(15): 3596-603, 2011 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21428400