Francés-Monerris A - Search Results

1

Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• adduct.

Francés-Monerris A, Merchán M, Roca-Sanjuán D. Francés-Monerris A, et al. J Phys Chem B. 2014 Mar 20;118(11):2932-9. doi: 10.1021/jp412347k. Epub 2014 Mar 10. J Phys Chem B. 2014. PMID: 24571272

2

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.

Francés-Monerris A, Merchán M, Roca-Sanjuán D. Francés-Monerris A, et al. J Chem Phys. 2013 Aug 21;139(7):071101. doi: 10.1063/1.4818727. J Chem Phys. 2013. PMID: 23968062

3

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).

Francés-Monerris A, Segarra-Martí J, Merchán M, Roca-Sanjuán D. Francés-Monerris A, et al. J Chem Phys. 2015 Dec 7;143(21):215101. doi: 10.1063/1.4936574. J Chem Phys. 2015. PMID: 26646889

4

A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media.

Aparici-Espert I, Francés-Monerris A, Rodríguez-Muñiz GM, Roca-Sanjuán D, Lhiaubet-Vallet V, Miranda MA. Aparici-Espert I, et al. J Org Chem. 2016 May 20;81(10):4031-8. doi: 10.1021/acs.joc.6b00314. Epub 2016 Apr 28. J Org Chem. 2016. PMID: 27088245

5

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles.

Estrada LA, Francés-Monerris A, Schapiro I, Olivucci M, Roca-Sanjuán D. Estrada LA, et al. Phys Chem Chem Phys. 2016 Dec 7;18(48):32786-32795. doi: 10.1039/c6cp05231b. Phys Chem Chem Phys. 2016. PMID: 27878166

6

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.

Segarra-Martí J, Francés-Monerris A, Roca-Sanjuán D, Merchán M. Segarra-Martí J, et al. Molecules. 2016 Dec 3;21(12):1666. doi: 10.3390/molecules21121666. Molecules. 2016. PMID: 27918489 Free PMC article.

7

Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates.

Francés-Monerris A, Merchán M, Roca-Sanjuán D. Francés-Monerris A, et al. J Org Chem. 2017 Jan 6;82(1):276-288. doi: 10.1021/acs.joc.6b02393. Epub 2016 Dec 27. J Org Chem. 2017. PMID: 27957829

8

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones.

Augusto FA, Francés-Monerris A, Fdez Galván I, Roca-Sanjuán D, Bastos EL, Baader WJ, Lindh R. Augusto FA, et al. Phys Chem Chem Phys. 2017 Feb 1;19(5):3955-3962. doi: 10.1039/c6cp08154a. Phys Chem Chem Phys. 2017. PMID: 28106183

9

Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.

Aranda J, Francés-Monerris A, Tuñón I, Roca-Sanjuán D. Aranda J, et al. J Chem Theory Comput. 2017 Oct 10;13(10):5089-5096. doi: 10.1021/acs.jctc.7b00610. Epub 2017 Sep 28. J Chem Theory Comput. 2017. PMID: 28901132

10

Substitution of the laser borane anti-B₁₈H₂₂ with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides.

Londesborough MGS , Dolanský J , Jelínek T , Kennedy JD , Císařová I , Kennedy RD , Roca-Sanjuán D , Francés-Monerris A , Lang K , Clegg W . Londesborough MGS , et al. Dalton Trans. 2018 Jan 30;47(5):1709-1725. doi: 10.1039/c7dt03823b. Dalton Trans. 2018. PMID: 29334394

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