• Determine the spectroscopical properties of small molecules present in the Earth’s atmosphere
• Photo-response mechanisms of pollutants in the troposphere
• Atmospheric cycle of Hg

Highlighted publications

• “Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere”
  Alfonso Saiz-Lopez, Oleg Travnikov, Jeroen E. Sonke, Colin P. Thackray, Daniel J. Jacob, Javier Carmona-García, Antonio Francés-Monerris, Daniel Roca-Sanjuán, A. Ulises Acuña, Juan Z. Dávalos, Carlos A. Cuevas, Martin Jiskra, Feiyue Wang, Johannes Bieser, John M. C. Plane and Joseph S. Francisco
  Proceedings of the National Academy of Sciences (2020), Vol. 117, 30949 – 30956
• “Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury”
  Francés-Monerris, A.; Carmona-García, J.; Acuña, A.Ulises; Dávalos, J.Z. ; Cuevas, Carlos A.; Kinnison, D.E.; Francisco, J.S.; Saiz-Lopez, A. ; Roca-Sanjuán, D.
  Angewandte Chemie International Edition (2019), Vol. 58, 10248-10259
• “Gas-Phase Photolysis of HG(I) Radical Species: A New Atmospheric Mercury Reduction Process”
  Alfonso Saiz-Lopez, A. Ulises Acuña, Tarek Trabelsi, Javier Carmona-García, Juan Z. Dávalos, Daniel Rivero, Carlos A. Cuevas, Douglas E. Kinnison, Sebastian P. Sitkiewicz, Daniel Roca-Sanjuán and Joseph S- Francisco
  Journal of the American Chemical Society (2019), Vol. 141, 8698-8702
• “Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition”
  Alfonso Saiz-Lopez, Sebastian P. Sitkiewicz, Daniel Roca-Sanjuán, Josep M. Oliva-Enrich, Juan Z. Dávalos, Rafael Notario, Martin Jiskra, Yang Xu, Feiyue Wang, Colin P. Thackray, Elsie M. Sunderland, Daniel J. Jacob, Oleg Travnikow, Carlos A. Cuevas, A. Ulises Acuña, Daniel Rivero, John M. C. Plane, Douglas E. Kinnison and Jeroen E. Sonke
  Nature Communications  (2018), Vol. 9, 4796

• Determine the mechanisms of chemiluminescence and bioluminescence
• Comprehend the electronic-structure properties responsible for an efficient chemical excitation
• Characterize the distinct mechanisms (uncatalyzed, intra- and intermolecularly catalyzed)

Highlighted publications

• “Molecular Basis of the Chemiluminescence Mechanism of Luminol”
  Angelo Giussani, Pooria Farahani, Daniel Martinez-Muñoz, Marcus Lundberg, Roland Lindh and Daniel Roca-Sanjuán
  Chemistry A European Journal (2019), Vol. 25, 5202-5213
• “Chemi- and Bioluminescence of Cyclic Peroxides”
  Morgane Vacher, Ignacio Fdez. Galván, Bo-wen Ding, Stefan Schramm, Romain Berraud-Pache, Pance Naumov, Nicolas Ferré, Ya-Jun Liu, Isabelle Navizet, Daniel Roca-Sanjuán, Wilhelm J. Baader and Roland Lindh
  Chemical Reviews (2018), Vol. 118, 6924-6974

• Determine the photo-induced processes giving rise to DNA damage
• Determine the photo-stability properties of DNA components
• Molecular basis of photo-repair mechanisms
• Role of reactive oxygen/nitrogen species and low-energy electrons in DNA damage
• DNA damage by photo-sensitization (photodynamic therapy in cancer treatment)

Highlighted publications

• “Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA”
  Antonio Francés-Monerris, Hugo Gattuso, Daniel Roca-Sanjuán, Iñaky Tuñon, Marco Marazzi, Elise Dumont and Antonio Monarri
  Chemical Science (2018), Vol. 9, 7902-7911
• “Experimental and Theoretical Study on the Cycloreversion of a Nucleobase‐Derived Azetidine by Photoinduced Electron Transfer”
  Ana B. Fraga-Timiraos, Antonio Francés-Monerris, Gemma M. Rodríguez-Muñiz, Miriam Navarrete-Miguel, Miguel A. Miranda, Daniel Roca-Sanjuán and Virginie Lhiaubet-Vallet
  Chemistry-A European Journal (2018), Vol. 24, 15346 – 15354
• “Multiple decay mechanisms and 2D-UV spectroscopic fingerprints of singlet excited solvated adenine-uracil monophosphate”
  Quansong Li, Angelo Giussani, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Alexander A. Voityuk, Shaul Mukamel, Daniel Roca-Sanjuán, Marco Garavelli and Lluís Blancafort
  Chemistry – A European Journal (2016), Vol. 22, 7497-7507
• “Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level”
  Elise Dumont, Meilani Wibowo, Daniel Roca-Sanjuán, Marco Garavelli, Xavier Assfeld, and Antonio Monari
  Journal of Physical Chemistry Letters (2015), Vol. 6, 576-580
• “Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism”
  V. Sauri, J. P. Gobbo, J. J. Serrano-Pérez, M. Lundberg, P. B. Coto, L. Serrano-Andrés, A. C. Borin, R. Lindh, M. Merchán, and D. Roca-Sanjuán
  The Journal of Chemical Theory and Computation (2013), Vol. 9, 481-496
• “Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers”
  D. Roca-Sanjuán, G. Olaso-González, I. González-Ramírez, L. Serrano-Andrés, and M. Merchán
  Journal of the American Chemical Society (2008), Vol. 130, 10768-10779

• Comprehend how excited-state chemistry can be induced by chemical reactivity rather than light
• Applications in biology, nanotechnology and medicine

Highlighted publications

• “Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin”
  Marco Marazzi, Hugo Gattuso, Angelo Giussani, Zhang Hong, Miriam Navarrete-Miguel, Christophe Chipot, Wensheng Cai, Daniel Roca-Sanjuán, Francois Dehez, Antonio Monarri
  The Journal of Physical Chemistry Letters (2019), Vol. 10, 7133-7140

Relevant projects

• Quantum Chemiexitation. Chemical mechanism of diseases unknow origin. Awared with a Leonardo grant of the BBVA Fundation.

• Decipher the reasons for the emissive/non-emissive behaviour of organic molecules of interest in optoelectronics and photovoltaics
• Improve efficiency by eliminating non-desired photochemical processes
• Photochemistry of boranes
• Photochemistry of organic pi-conjugated systems

Highlighted publications

• “Unveiling the role of upper excited electronic states in the photochemistry and laser performance of anti-B₁₈H₂₂“
  Luis Cerdán, Antonio Francés-Monerris, Daniel Roca-Sanjuán, Jonathan Bould, Jiří Dolanský, Marcel Fucimanf and Michael G. S. Londesborough
  Journal of Materials Chemistry C (2020)
• “Photochromic System among Boron Hydrides: The Hawthorne Rearrangement”
  Antonio Francés-Monerris, Josef Holub, Daniel Roca-Sanjuán, Drahomír Hnyk, Kamil Lang, Josep M Oliva-Enrich
  The Journal of Physical Chemistry Letters (2019), Vol. 10, 6202-6207
• “Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic–Organic Composite Luminescent Compound with an Unusual Molecular Geometry”
  Michael G. S. Londesborough, Jiri Dolanský, Luis Cerdán, Kamil Lang, Tomás Jelínek, Josep M. Oliva, Drahomír Hnyk, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Jiri Martincík, Martin Nikl and John D. Kennedy
  Advanced Optical Materials (2017), Vol. 5, 1600694

• Determine the photo-response of biomolecules and nanomolecules
• Explicit effect of water
• Molecular modeling of chemical phenomena

Highlighted publications

• “Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs”
  José Navarro-Sánchez, Ana I. Argente-García, Yolanda Moliner-Martínez, Daniel Roca-Sanjuán, Dmytro Antypov, Pilar Campins-Falcó, Matthew J. Rosseinsky and Carlos Martí-Gastaldo
  Journal of the American Chemical Society (2017), Vol. 139, 4294-4297
• “Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics”
  Marco Marazzi, Sebastian Mai, Daniel Roca-Sanjuán, Mickaël G. Delcey, Roland Lindh, Leticia González, and Antonio Monari
  The Journal of Physical Chemistry Letters (2016),  Vol. 7, 622-626
• “Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry”
  Daniel Roca-Sanjuán, Francesco Aquilante and Roland Lindh
  WIREs Comput Mol Sci, 2012, 2, 585:603