Publications by authors named "Manuela Merchan"

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Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates.
Antonio Francés-Monerris, Manuela Merchán, Daniel Roca-Sanjuán

J Org Chem· January 2017

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Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.
Javier Segarra-Martí, Antonio Francés-Monerris, Daniel Roca-Sanjuán, Manuela Merchán

Molecules· December 2016

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Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).
Antonio Francés-Monerris, Javier Segarra-Martí, Manuela Merchán, Daniel Roca-Sanjuán

J Chem Phys· December 2015

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Excitation of nucleobases from a computational perspective I: reaction paths.
Angelo Giussani, Javier Segarra-Martí, Daniel Roca-Sanjuán, Manuela Merchán

Top Curr Chem· April 2015

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Relaxation Mechanisms of 5-Azacytosine.
Angelo Giussani, Manuela Merchán, João Paulo Gobbo, Antonio Carlos Borin

J Chem Theory Comput· September 2014

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Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• adduct.
Antonio Francés-Monerris, Manuela Merchán, Daniel Roca-Sanjuán

J Phys Chem B· March 2014

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Tuning the photophysical properties of anti-B18H22: efficient intersystem crossing between excited singlet and triplet states in new 4,4'-(HS)2-anti-B18H20.
Vicenta Saurí, Josep M Oliva, Drahomír Hnyk, Jonathan Bould, Jakub Braborec

Inorg Chem· August 2013

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Communication: Electronic UV-Vis transient spectra of the ∙OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory.
Antonio Francés-Monerris, Manuela Merchán, Daniel Roca-Sanjuán

J Chem Phys· August 2013

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Photoinduced formation mechanism of the thymine-thymine (6-4) adduct.
Angelo Giussani, Luis Serrano-Andrés, Manuela Merchán, Daniel Roca-Sanjuán, Marco Garavelli

J Phys Chem B· February 2013

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Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism.
Vicenta Sauri, João P Gobbo, Juan J Serrano-Pérez, Marcus Lundberg, Pedro B Coto

J Chem Theory Comput· January 2013

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On the photophysics and photochemistry of the water dimer.
Javier Segarra-Martí, Daniel Roca-Sanjuán, Manuela Merchán, Roland Lindh

J Chem Phys· December 2012

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On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.
Israel González-Ramírez, Javier Segarra-Martí, Luis Serrano-Andrés, Manuela Merchán, Mercedes Rubio

J Chem Theory Comput· August 2012

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Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).
Javier Segarra-Martí, Manuela Merchán, Daniel Roca-Sanjuán

J Chem Phys· June 2012

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On the deactivation mechanisms of adenine-thymine base pair.
João Paulo Gobbo, Vicenta Saurí, Daniel Roca-Sanjuán, Luis Serrano-Andrés, Manuela Merchán

J Phys Chem B· April 2012

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Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach.
Angelo Giussani, Manuela Merchán, Daniel Roca-Sanjuán, Roland Lindh

J Chem Theory Comput· December 2011

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A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene.
Thomas G Schmalz, Luis Serrano-Andrés, Vicenta Sauri, Manuela Merchán, Josep M Oliva

J Chem Phys· November 2011

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Singlet-Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces.
Remedios González-Luque, Teresa Climent, Israel González-Ramírez, Manuela Merchán, Luis Serrano-Andrés

J Chem Theory Comput· July 2010

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Photophysics of 1-aminonaphthalene: a theoretical and time-resolved experimental study.
Raúl Montero, Asier Longarte, Alvaro Peralta Conde, Carolina Redondo, Fernando Castaño

J Phys Chem A· December 2009

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Deciphering intrinsic deactivation/isomerization routes in a phytochrome chromophore model.
Piero Altoè, Teresa Climent, Giulia C De Fusco, Marco Stenta, Andrea Bottoni

J Phys Chem B· November 2009

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Electrostatic control of the photoisomerization efficiency and optical properties in visual pigments: on the role of counterion quenching.
Gaia Tomasello, Gloria Olaso-González, Piero Altoè, Marco Stenta, Luis Serrano-Andrés

J Am Chem Soc· April 2009

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The role of adenine excimers in the photophysics of oligonucleotides.
Gloria Olaso-González, Manuela Merchán, Luis Serrano-Andrés

J Am Chem Soc· April 2009

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Determination of the electron-detachment energies of 2'-deoxyguanosine 5'-monophosphate anion: influence of the conformation.
Mercedes Rubio, Daniel Roca-Sanjuán, Luis Serrano-Andrés, Manuela Merchán

J Phys Chem B· February 2009

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Photoreactivity of furocoumarins and DNA in PUVA therapy: formation of psoralen-thymine adducts.
Juan José Serrano-Pérez, Manuela Merchán, Luis Serrano-Andrés

J Phys Chem B· November 2008

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Theoretical insight into the intrinsic ultrafast formation of cyclobutane pyrimidine dimers in UV-irradiated DNA: thymine versus cytosine.
Juan José Serrano-Pérez, Israel González-Ramírez, Pedro B Coto, Manuela Merchán, Luis Serrano-Andrés

J Phys Chem B· November 2008

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Ab initio determination of the electron affinities of DNA and RNA nucleobases.
Daniel Roca-Sanjuán, Manuela Merchán, Luis Serrano-Andrés, Mercedes Rubio

J Chem Phys· September 2008

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