Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The photophysics and deactivation pathways of the noncanonical 5-azacytosine nucleobase were studied using the CASPT2//CASSCF protocol. One of the most significant differences with respect to the parent molecule cytosine is the presence of a dark (1)
Publikováno v:
Chemical Physics. 360:85-96
The ability of furocoumarins to participate in the PUVA (Psoralen + UV-A) therapy against skin disorders and some types of cancer, is analyzed on quantum chemical grounds. The efficiency of the process relies on its capability to populate its lowest
Publikováno v:
The Journal of Physical Chemistry B. 112:14002-14010
The mechanism of the [2 + 2] cycloaddition photoreaction of psoralen and a DNA nucleobase, thymine, cornerstone of the furocoumarin-based PUVA (psoralen + UVA radiation) phototherapy, has been studied by the quantum-chemical multiconfigurational CASP
Publikováno v:
Chemical Physics. 347:422-435
The effect of electromagnetic radiation on biological objects extends from heating to complex photochemistry, and includes DNA alteration, that properly modified in damaged cells may entail beneficial effects. In this regard, psoralen + UV-A (PUVA) t
Publikováno v:
The Journal of Physical Chemistry B. 111:11880-11883
The population of the lowest triplet state of thymine after near-UV irradiation has been established, on the basis of CASPT2//CASSCF quantum chemical calculations, to take place via three distinct intersystem crossing mechanisms from the initially po
Publikováno v:
Chemical Physics Letters. 441:327-331
From CASPT2//CASSCF quantum-chemical computations it is determined that the lowest triplet state of uracil can be efficiently populated from the initially activated singlet manifold through respective singlet–triplet crossings of the singlet state
Publikováno v:
Chemical Physics Letters. 434:107-110
The efficient population of the low-lying triplet ππ * state of psoralen is studied with the quantum chemical CASPT2 method. Minima, singlet–triplet crossings, conical intersections, and reaction paths on the low-lying singlet and triplet states
Publikováno v:
The Journal of Physical Chemistry A. 110:13584-13590
The electronic singlet-singlet and singlet-triplet electronic transitions of the isoalloxazine ring of the flavin core are studied using second-order perturbation theory within the framework of the CASPT2//CASSCF protocol. The main features of the ab
Publikováno v:
A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π∗ triplet donors to 1,3,5,7-cyclooctatetraene
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Ar
Publikováno v:
The Journal of Chemical Physics. 119:4294-4304
The electronic absorption and emission spectra of phenylacetylene have been studied by means of a multiconfigurational second-order perturbation method and its multistate extension. The low-lying valence singlet and triplet π→π* excited states to