about
Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Nonaqueous Media.Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles.Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.The chemistry of bioluminescence: an analysis of chemical functionalities.Excitation of nucleobases from a computational perspective I: reaction paths.Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates.Revisiting the Nonadiabatic Process in 1,2-Dioxetane.Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism.Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?Determination of the electron-detachment energies of 2'-deoxyguanosine 5'-monophosphate anion: influence of the conformation.Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study.Ab initio determination of the electron affinities of DNA and RNA nucleobases.Molecular basis of DNA photodimerization: intrinsic production of cyclobutane cytosine dimers.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).Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane.Theoretical study of the hydroxyl radical addition to uracil and photochemistry of the formed U6OH• adduct.Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations.Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs.Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides.On the photophysics and photochemistry of the water dimer.A surface hopping algorithm for nonadiabatic minimum energy path calculations.Chemi- and Bioluminescence of Cyclic Peroxides.On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.Experimental and Theoretical Study on the Cycloreversion of a Nucleobase-Derived Azetidine by Photoinduced Electron TransferPhotoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and depositionDynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNAChapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescenceA theoretical analysis of the intrinsic light-harvesting properties of xanthopterinCan the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical ComputationsOn the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited statesTowards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked waterCan the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study
P50
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P50
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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Daniel Roca-Sanjuán
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P1053
N-6813-2014
P106
P21
P31
P3829
P496
0000-0001-6495-2770