Zobrazeno 1 - 10
of 157
pro vyhledávání: '"Luis Serrano-Andrés"'
Publikováno v:
International Journal of Photoenergy, Vol 2009 (2009)
Quantum-mechanical electronic structure computations were employed to explore initial steps towards a comprehensive design of polycarborane architectures through assembly of molecular units. Aspects considered were (i) the striking modification of ge
Externí odkaz:
https://doaj.org/article/a29242686b3a4daa85b138b2b7eb3891
Autor:
Antonio Carlos Borin, Juan José Serrano-Pérez, Daniel Roca-Sanjuán, Pedro B. Coto, Vicenta Sauri, Luis Serrano-Andrés, João Paulo Gobbo, Manuela Merchán, Roland Lindh, Marcus Lundberg
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
Proton/hydrogen-transfer processes have been broadly studied in the past 50 years to explain the photostability and the spontaneous tautomerism in the DNA base pairs. In the present study, the CASSCF/CASPT2 methodology is used to map the two-dimensio
Autor:
João Paulo Gobbo, Luis Serrano-Andrés, Daniel Roca-Sanjuán, Vicenta Sauri, Antonio Carlos Borin, 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
In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the n
Autor:
Tomáš Polívka, Michael G. S. Londesborough, Josep M. Oliva, Luis Serrano-Andrés, Drahomír Hnyk, Kamil Lang, Pavel Kubát, Vicenta Sauri, Jonathan Bould
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
The photophysics of the two isomers of octadecaborane(22), anti- and syn-B 18H 22, have been studied by UV-vis spectroscopic techniques and theoretical computational methods. In air-saturated hexane, anti-B 18H 22 shows fluorescence with a high quant
Publikováno v:
Journal of chemical theory and computation. 3(4)
The stability of endohedral carboranes X@{1,n-C2B10H12} (X = Li(+), Be(2+); n = 2, 7, 12) and X@{CB11H12(-)} (X = Li(+), Be(2+)) is studied using electronic structure calculations with the B3LYP/6-311+G(d,p) model. Our calculations suggest that all e
Autor:
Luis Serrano-Andrés, Israel González-Ramírez, Remedios González-Luque, Manuela Merchán, Teresa Climent
Publikováno v:
Journal of chemical theory and computation. 6(7)
The present study provides new insight into the intrinsic mechanisms for the population of the triplet manifold in DNA nucleobases by determining, at the multiconfigurational CASSCF/CASPT2 level, the singlet-triplet states crossing regions and the ma
Autor:
Pedro B. Coto, Juan Andrés, Luis Serrano-Andrés, Daniel Roca-Sanjuán, A. Martin-Pendas, Sergio Martí
Publikováno v:
Journal of chemical theory and computation. 5(11)
Photochemical processes that take place in biological molecules have become an increasingly important research topic for both experimentalists and theoreticians. In this work, we report the reaction mechanism of a model of the photoactive yellow prot
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 (
Autor:
Luis Serrano-Andrés
Publikováno v:
International Journal of Quantum Chemistry. 111:3284-3290
Publikováno v:
International Journal of Quantum Chemistry. 111:3316-3323
The SS bond cleavage produced upon electron attachment to disulfides was generally assumed to be an adiabatic process because the added electron occupies the σ*(SS) antibonding orbital. This is clearly the case in the parent HSSH compound, but not n