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Pure Appl. Chem., 2009, Vol. 81, No. 4, pp. 743-754

http://dx.doi.org/10.1351/PAC-CON-08-08-30

DNA nucleobase properties and photoreactivity: Modeling environmental effects

Daniel Roca-Sanjuán1, Gloria Olaso-González1, Mercedes Rubio1, Pedro B. Coto1, Manuela Merchán1, Nicolas Ferré2, Valdemir Ludwig3 and Luis Serrano-Andrés1

1 Institute of Molecular Science, University of València, Apartado de Correos 22085, ES-46071 València, Spain
2 Universités d'Aix-Marseille I, II et III-CNRS, UMR 6264: Laboratoire Chimie Provence, Theoretical Chemistry, F-13397 Marseille Cedex 20, France
3 Department of Physics, Universidade Federal do Mato Grosso do Sul CP 549, CEP 79070-900, Campo Grande, MS, Brazil

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  • González Leticia, Escudero Daniel, Serrano-Andrés Luis: Progress and Challenges in the Calculation of Electronic Excited States. chem phys chem 2012, 13, 28. <http://dx.doi.org/10.1002/cphc.201100200>
  • Roca-Sanjuán Daniel, Aquilante Francesco, Lindh Roland: Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry. WIREs Comput Mol Sci 2011, n/a. <http://dx.doi.org/10.1002/wcms.97>
  • González-Ramírez Israel, Roca-Sanjuán Daniel, Climent Teresa, Serrano-Pérez Juan José, Merchán Manuela, Serrano-Andrés Luis: On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers. Theor Chem Acc 2011, 128, 705. <http://dx.doi.org/10.1007/s00214-010-0854-z>
  • Aquilante Francesco, De Vico Luca, Ferré Nicolas, Ghigo Giovanni, Malmqvist Per-Ã¥ke, Neogrády Pavel, Pedersen Thomas Bondo, Pitoňák Michal, Reiher Markus, Roos Björn O.: MOLCAS 7: The Next Generation. J Comput Chem 2010, 31, 224. <http://dx.doi.org/10.1002/jcc.21318>
  • Roca-Sanjuán Daniel, Olaso-González Gloria, Coto Pedro B., Merchán Manuela, Serrano-Andrés Luis: Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain. Theor Chem Acc 2010, 126, 177. <http://dx.doi.org/10.1007/s00214-009-0626-9>
  • Selvam Lalitha, Chen Fangfang, Wang Feng: Solvent effects on blue shifted improper hydrogen bond of C–H⋯O in deoxycytidine isomers. chem phys letts 2010, 500, 327. <http://dx.doi.org/10.1016/j.cplett.2010.10.033>
  • Dedíková Pavlína, Demovič Lukáš, Pitoňák Michal, Neogrády Pavel, Urban Miroslav: CCSD(T) calculations of the electron affinity of the uracil molecule. chem phys letts 2009, 481, 107. <http://dx.doi.org/10.1016/j.cplett.2009.09.034>