D. Roca‐Sanjuán

发表

Chemi- and Bioluminescence of Cyclic Peroxides.

M. Vacher, I. Fdez. Galván, Bo-Wen Ding, 2018, Chemical reviews.

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

D. Roca‐Sanjuán, I. Tuñón, A. Francés‐Monerris, 2017, Journal of chemical theory and computation.

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).

D. Roca‐Sanjuán, M. Merchán, A. Francés‐Monerris, 2015, The Journal of chemical physics.

Toward the understanding of DNA fluorescence: the singlet excimer of cytosine.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2006, The Journal of chemical physics.

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

Mickaël G. Delcey, D. Roca‐Sanjuán, R. Lindh, 2016, The journal of physical chemistry letters.

Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects.

D. Roca‐Sanjuán, Soo Young Park, Begoña Milián‐Medina, 2019, Physical chemistry chemical physics : PCCP.

Are the Bio‐ and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

N. Ferré, Yajun Liu, Isabelle Navizet, 2013, Photochemistry and photobiology.

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

D. Roca‐Sanjuán, M. Olivucci, I. Schapiro, 2016, Physical chemistry chemical physics : PCCP.

Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen.

D. Roca‐Sanjuán, D. Lorenc, J. Dolanský, 2019, Inorganic chemistry.

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

I. Fdez. Galván, D. Roca‐Sanjuán, W. Baader, 2017, Physical chemistry chemical physics : PCCP.

Photodissociation mechanisms of major Hg(II) species in the atmospheric chemical cycle of mercury.

D. Roca‐Sanjuán, J. S. Francisco, J. Dávalos, 2019, Angewandte Chemie.

Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere.

D. Roca‐Sanjuán, J. Plane, A. Saiz‐Lopez, 2022, Journal of the American Chemical Society.

The Chemistry of Mercury in the Stratosphere

D. Kinnison, D. Roca‐Sanjuán, J. Dávalos, 2022, Geophysical research letters.

Experimental and Theoretical Study on the Cycloreversion of a Nucleobase-Derived Azetidine by Photoinduced Electron Transfer.

D. Roca‐Sanjuán, A. Francés‐Monerris, M. Miranda, 2018, Chemistry.

ON THE ICE-LIKE MODEL OF STRUCTURED WATER: A SPECTROSCOPIC ANALYSIS FROM QUANTUM-CHEMICAL COMPUTATIONS

D. Roca‐Sanjuán, M. Merchán, J. Segarra‐Martí, 2013 .

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

D. Roca‐Sanjuán, M. Merchán, A. Francés‐Monerris, 2016, Molecules.

Hydroxyl Radical Addition to Thymine and Cytosine and Photochemistry of the Adducts at the C6 Position

D. Roca‐Sanjuán, A. Francés‐Monerris, V. J. Borràs, 2019, ChemPhotoChem.

Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry

Roland Lindh, Francesco Aquilante, Daniel Roca-Sanjuán, 2012 .

Unveiling the role of upper excited electronic states in the photochemistry and laser performance of anti-B18H22

D. Roca‐Sanjuán, Marcel Fuciman, J. Dolanský, 2020 .

Characterization of the locally excited and charge-transfer states of the anticancer drug lapatinib by ultrafast spectroscopy and computational studies.

D. Roca‐Sanjuán, C. González‐Bello, M. Miranda, 2020, Chemistry.

Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process.

D. Roca‐Sanjuán, J. S. Francisco, J. Dávalos, 2019, Journal of the American Chemical Society.

Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere.

D. Roca‐Sanjuán, A. Saiz‐Lopez, Sebastian P. Sitkiewicz, 2018, Physical chemistry chemical physics : PCCP.

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

D. Roca‐Sanjuán, M. Merchán, A. Francés‐Monerris, 2017, The Journal of organic chemistry.

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

D. Roca‐Sanjuán, A. Francés‐Monerris, M. Miranda, 2016, The Journal of organic chemistry.

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane.

D. Roca‐Sanjuán, R. Lindh, M. Lundberg, 2015, Physical chemistry chemical physics : PCCP.

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

D. Roca‐Sanjuán, M. Merchán, A. Francés‐Monerris, 2014, The journal of physical chemistry. B.

On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states

D. Roca‐Sanjuán, M. Merchán, J. Segarra‐Martí, 2014 .

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

D. Roca‐Sanjuán, R. Lindh, A. Giussani, 2014 .

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.

D. Roca‐Sanjuán, M. Merchán, A. Francés‐Monerris, 2013, The Journal of chemical physics.

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2-6).

D. Roca‐Sanjuán, M. Merchán, J. Segarra‐Martí, 2012, The Journal of chemical physics.

DNA nucleobase properties and photoreactivity: Modeling environmental effects

L. Serrano-Andrés, N. Ferré, D. Roca‐Sanjuán, 2009 .

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo.

L. Serrano-Andrés, D. Roca‐Sanjuán, P. B. Coto, 2009, Journal of chemical theory and computation.

Recent trends in computational photochemistry

L. Serrano-Andrés, D. Roca‐Sanjuán, G. Olaso-González, 2010 .

Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs.

D. Roca‐Sanjuán, M. Rosseinsky, P. Campíns-Falcó, 2017, Journal of the American Chemical Society.

Regiochemical memory in the adiabatic photolysis of thymine-derived oxetanes. A combined ultrafast spectroscopic and CASSCF/CASPT2 computational study.

D. Roca‐Sanjuán, M. Miranda, I. Vayá, 2020, Physical chemistry chemical physics : PCCP.

A Series of Ultra-Efficient Blue Borane Fluorophores.

D. Roca‐Sanjuán, Marcel Fuciman, T. Polívka, 2020, Inorganic chemistry.

Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT.

D. Roca‐Sanjuán, J. C. Roldao, Begoña Milián‐Medina, 2022, Journal of chemical theory and computation.

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach.

D. Roca‐Sanjuán, R. Lindh, M. Merchán, 2011, Journal of chemical theory and computation.

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

D. Roca‐Sanjuán, É. Dumont, X. Assfeld, 2015, The journal of physical chemistry letters.

Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere

D. Jacob, D. Roca‐Sanjuán, J. S. Francisco, 2020, Proceedings of the National Academy of Sciences.

Theoretical Study on the Photo-Oxidation and Photoreduction of an Azetidine Derivative as a Model of DNA Repair

D. Roca‐Sanjuán, A. Francés‐Monerris, M. A. Miranda, 2021, Molecules.

Luminescence in Crystalline Organic Materials: From Molecules to Molecular Solids

D. Roca‐Sanjuán, Begoña Milián‐Medina, J. Gierschner, 2021, Advanced Optical Materials.

On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution.

D. Roca‐Sanjuán, A. Borrego-Sánchez, Mercedes Rubio, 2020, Physical chemistry chemical physics : PCCP.

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters.

D. Roca‐Sanjuán, J. Macháček, E. Jemmis, 2019, Physical chemistry chemical physics : PCCP.

Solid State Luminescence Enhancement in π-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE

Daniel Roca-Sanjuán, Seong-Jun Yoon, Larry Lüer, 2017 .

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

D. Roca‐Sanjuán, É. Dumont, A. Monari, 2016, Physical chemistry chemical physics : PCCP.

Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

Javier Segarra-Martí, Daniel Roca-Sanjuán, Manuela Merchán, 2014, Entropy.

Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water

D. Roca‐Sanjuán, P. B. Coto, M. Merchán, 2013 .

Ab initio determination of the electron affinities of DNA and RNA nucleobases.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2008, The Journal of chemical physics.

Ab initio determination of the ionization potentials of DNA and RNA nucleobases.

Daniel Roca-Sanjuán, Manuela Merchán, Luis Serrano-Andrés, 2006, The Journal of chemical physics.

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

I. Fdez. Galván, D. Roca‐Sanjuán, R. Lindh, 2017, Theoretical Chemistry Accounts.

Inverted energy gap law for the nonradiative decay in fluorescent floppy molecules: larger fluorescence quantum yields for smaller energy gaps

D. Roca‐Sanjuán, Soo Young Park, Begoña Milián‐Medina, 2019, Organic Chemistry Frontiers.

Ketorolac beats ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity

D. Roca‐Sanjuán, Chiara Fasciani, E. Alarcon, 2013 .

The chemistry of bioluminescence: an analysis of chemical functionalities.

N. Ferré, Yajun Liu, Isabelle Navizet, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus

D. Roca‐Sanjuán, J. Lyons, A. Saiz‐Lopez, 2022, Nature Communications.

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

D. Jacob, D. Roca‐Sanjuán, J. Dávalos, 2018, Nature Communications.

Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2006, The journal of physical chemistry. B.

On the photophysics and photochemistry of the water dimer.

Roland Lindh, Daniel Roca-Sanjuán, Manuela Merchán, 2012, The Journal of chemical physics.

On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers

J. J. Serrano-Pérez, L. Serrano-Andrés, D. Roca‐Sanjuán, 2011 .

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study.

N. Ferré, Yajun Liu, Isabelle Navizet, 2012, Journal of chemical theory and computation.

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

D. Roca‐Sanjuán, T. Jelínek, J. Dolanský, 2018, Dalton transactions.

Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer

D. Roca‐Sanjuán, M. Merchán, A. Francés‐Monerris, 2016, Theoretical Chemistry Accounts.

A Photochromic System among Boron Hydrides: The Hawthorne Rearrangement.

D. Roca‐Sanjuán, K. Lang, J. Holub, 2019, The journal of physical chemistry letters.

Quantum Chemistry of Excited States in Polyhedral Boranes

D. Roca‐Sanjuán, A. Francés‐Monerris, J. Oliva, 2015 .

Excitation of nucleobases from a computational perspective I: reaction paths.

D. Roca‐Sanjuán, M. Merchán, J. Segarra‐Martí, 2015, Topics in current chemistry.

Computational determination of the dominant triplet population mechanism in photoexcited benzophenone.

D. Roca‐Sanjuán, R. Havenith, R. Broer, 2014, Physical chemistry chemical physics : PCCP.

Revisiting the Nonadiabatic Process in 1,2-Dioxetane.

D. Roca‐Sanjuán, R. Lindh, Pooria Farahani, 2013, Journal of chemical theory and computation.

Modeling hole transfer in DNA: Low-lying excited states of oxidized cytosine homodimer and cytosine–adenine heterodimer

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2008 .

Widespread detection of chlorine oxyacids in the Arctic atmosphere

H. Skov, D. Roca‐Sanjuán, M. Kulmala, 2023, Nature Communications.

A surface hopping algorithm for nonadiabatic minimum energy path calculations

Roland Lindh, Massimo Olivucci, Daniel Roca-Sanjuán, 2015, J. Comput. Chem..

Photochemistry and Non-adiabatic Photodynamics of the HOSO Radical.

D. Roca‐Sanjuán, J. S. Francisco, A. Saiz‐Lopez, 2021, Journal of the American Chemical Society.

Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury

D. Roca‐Sanjuán, J. Dávalos, A. Saiz‐Lopez, 2020, Angewandte Chemie.

Toward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).

D. Roca‐Sanjuán, J. Andrés, F. Ruipérez, 2013, The journal of physical chemistry. A.

Multiple Decay Mechanisms and 2D‐UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine‐Uracil Monophosphate

S. Mukamel, D. Roca‐Sanjuán, A. Voityuk, 2016, Chemistry.

Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism.

J. J. Serrano-Pérez, L. Serrano-Andrés, D. Roca‐Sanjuán, 2013, Journal of chemical theory and computation.

Molecular Basis of the Chemiluminescence Mechanism of Luminol.

D. Roca‐Sanjuán, R. Lindh, M. Lundberg, 2019, Chemistry.

Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning

D. Roca‐Sanjuán, L. Cerdán, 2022, Journal of chemical theory and computation.

Photochemistry of HOSO2 and SO3 and Implications for the Production of Sulfuric Acid.

D. Roca‐Sanjuán, J. S. Francisco, A. Saiz‐Lopez, 2021, Journal of the American Chemical Society.

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study.

Mickaël G. Delcey, N. Ferré, Yajun Liu, 2011, Journal of chemical theory and computation.

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air–Water Interface

P. Mulet, Isabelle Navizet, D. Roca‐Sanjuán, 2021, Journal of chemical theory and computation.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Building a Functionalizable, Potent Chemiluminescent Agent: A Rational Design Study on 6,8-Substituted Luminol Derivatives.

D. Roca‐Sanjuán, G. Vougioukalakis, Georgios Rotas, 2021, The Journal of organic chemistry.

Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

D. Roca‐Sanjuán, D. Jacob, J. Dávalos, 2022, Nature communications.

Photoinduced formation mechanism of the thymine-thymine (6-4) adduct.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Garavelli, 2013, The journal of physical chemistry. B.

On the N1-H and N3-H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2012, Journal of chemical theory and computation.

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

D. Roca‐Sanjuán, J. Dávalos, O. Oña, 2016, The Journal of chemical physics.

On the deactivation mechanisms of adenine-thymine base pair.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2012, The journal of physical chemistry. B.

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

D. Roca‐Sanjuán, D. Jacob, J. Dávalos, 2018, Nature Communications.

Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

L. Serrano-Andrés, D. Roca‐Sanjuán, P. B. Coto, 2010 .

Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic–Organic Composite Luminescent Compound with an Unusual Molecular Geometry

D. Roca‐Sanjuán, T. Jelínek, J. Dolanský, 2017 .

A two‐scale approach to electron correlation in multiconfigurational perturbation theory

Francesco Aquilante, Daniel Roca-Sanjuán, Pooria Farahani, 2014, J. Comput. Chem..

Induced Night-Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin.

C. Chipot, W. Cai, D. Roca‐Sanjuán, 2019, The journal of physical chemistry letters.

Molecular basis of DNA photodimerization: intrinsic production of cyclobutane cytosine dimers.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2008, Journal of the American Chemical Society.

Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs.

D. Roca‐Sanjuán, M. Rosseinsky, P. Campíns-Falcó, 2017, Journal of the American Chemical Society.

Excitation of nucleobases from a computational perspective I: reaction paths.

D. Roca‐Sanjuán, M. Merchán, J. Segarra‐Martí, 2016, Topics in current chemistry.

Ultrafast Twisting of the Indoline Donor Unit Utilized in Solar Cell Dyes: Experimental and Theoretical Studies

D. Roca‐Sanjuán, B. Zietz, A. El‐Zohry, 2015 .

Are the Bio‐ and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?

N. Ferré, Yajun Liu, Isabelle Navizet, 2013, Photochemistry and photobiology.

The Information Recovery Problem

Daniel Roca-Sanjuán, Valentina Baccetti, Viqar Husain, 2016, Entropy.

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

D. Roca‐Sanjuán, I. Tuñón, A. Francés‐Monerris, 2018, Chemical science.

Molecular Basis of the Chemiluminescence Mechanism of Luminol.

D. Roca‐Sanjuán, R. Lindh, M. Lundberg, 2019, Chemistry.

Reductive Photocycloreversion of Cyclobutane Dimers Triggered by Guanines

D. Roca‐Sanjuán, A. Borrego-Sánchez, V. Lhiaubet‐Vallet, 2023, The Journal of organic chemistry.

Molecular basis of DNA photodimerization: intrinsic production of cyclobutane cytosine dimers.

L. Serrano-Andrés, D. Roca‐Sanjuán, M. Merchán, 2008, Journal of the American Chemical Society.