Roca-Sanjuán D - Search Results

1

Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical.

Carmona-García J, Francés-Monerris A, Cuevas CA, Trabelsi T, Saiz-Lopez A, Francisco JS, Roca-Sanjuán D. Carmona-García J, et al. J Am Chem Soc. 2021 Jul 28;143(29):10836-10841. doi: 10.1021/jacs.1c05149. Epub 2021 Jul 16. J Am Chem Soc. 2021. PMID: 34270223

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

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

4

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

5

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

6

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

7

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.

8

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

9

Ab initio quantum-chemical computations of the electronic states in HgBr₂ and IBr: Molecules of interest on the Earth's atmosphere.

Sitkiewicz SP, Oliva JM, Dávalos JZ, Notario R, Saiz-Lopez A, Alcoba DR, Oña OB, Roca-Sanjuán D. Sitkiewicz SP, et al. J Chem Phys. 2016 Dec 28;145(24):244304. doi: 10.1063/1.4971856. J Chem Phys. 2016. PMID: 28049335

10

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

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