Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
ChemInform. 47
The main intrinsic photochemical events in nucleobases can be described on theoretical grounds within the realm of non-adiabatic computational photochemistry. From a static standpoint, the photochemical reaction path approach (PRPA), through the comp
Autor:
Luis Serrano-Andrés, Israel González-Ramírez, Daniel Roca-Sanjuán, Manuela Merchán, Mercedes Rubio, Javier Segarra-Martí
Publikováno v:
Journal of chemical theory and computation. 8(8)
The dissociative electron-attachment (DEA) phenomena at the N1-H and N3-H bonds observed experimentally at low energies (
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:
Journal of the American Chemical Society. 131:4368-4377
Energies and structures of different arrangements of the stacked adenine homodimer have been computed at the ab initio CASPT2 level of theory in isolation and in an aqueous environment. Adenine dimers are shown to form excimer singlet states with dif
Publikováno v:
Giussani, Angelo Serrano Andrés, Luis Merchán Bonete, Manuela Roca Sanjuán, Daniel Garavelli, Marco 2013 Photoinduced Formation Mechanism of the Thymine−Thymine (6−4) Adduct Journal of Physical Chemistry B 117 7 1999 2004
The photoinduced mechanism leading to the formation of the thymine-thymine (6-4) photolesion has been studied by using the CASPT2//CASSCF approach over a dinucleotide model in vacuo. Following light absorption, localization of the excitation on a sin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f9c2c86dbd9af4a141fde6cbfa7e65e
https://hdl.handle.net/10550/85339
https://hdl.handle.net/10550/85339
Publikováno v:
Chemistry - A European Journal. 12:6559-6571
An ab initio theoretical study at the CASPT2 level is reported on minimum energy reaction paths, state minima, transition states, reaction barriers, and conical intersections on the potential energy hypersurfaces of two tautomers of adenine: 9H- and
Publikováno v:
Chemical Physics Letters. 309:486-494
The electronic spectrum of styrene has been studied by using multiconfigurational second-order perturbation theory (CASPT2). The study includes geometry optimization of the ground state, the lowest triplet state, and the lowest singlet excited state.
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 55:433-446
The valence and Rydberg electronic excited singlet states of cis -stilbene have been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. The geometry of the lo
Publikováno v:
Molecular Physics. 94:189-198
Ab initio results for the electronic spectra of all-trans(10-s-cis)-2,4,6,8,10-undecapentaen-1-al are presented. Apart from its intrinsic interest, the system is a reasonable truncated model of all-trans-retinal. This paper includes geometry determin
Publikováno v:
The Journal of Physical Chemistry A. 101:3478-3487
The electronic spectrum of trans-stilbene in the energy range up to 6 eV has been studied using multiconfigurational second-order perturbation theory (CASPT2). The study includes a geometry determination of the ground state. In all, 12 singlet and on