Recent Publications

• "Ab initio quantum-chemical computations of the electronic states in HgBr₂ and IBr: Molecules of interest on the Earth’s atmosphere"
  Sebastian Sitkiewicz, Juan Z. Dávalos, Rafael Notario, Josep Oliva, Alfonso Saiz-Lopez, Diego Ricardo Alcoba, Ofelia B. Oña, and Daniel Roca-Sanjuán
  The Journal of Chemical Physics, submited (2016)
  
  
• "Mechanism of the Excited State Deactivation of Indan-1-ylidine and Fluoren-9-yilidine Malononitriles"
  Leandro A. Estrada, Antonio Francés-Monerris, Igor Schapiro, Massimo Olivucci and Daniel Roca-Sanjuán
  Physical Chemistry Chemical Physics (2016)
  
  
• "Thermochromic Fluorescence from B₁₈H₂₀(NC₅H₅)₂ – An inorganic-organic composite luminiscent compound with an unusual molecular geometry"
  Michael Londesborough, Jirí Dolanský, Luís Cerdán, Kamil Lang, Tomás Jelínek, Josep Oliva, Brahomir Hnyk, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Jirí Martincik, Martin Nikl, John Kennedy
   Advanced Optical Materials, Submitted(2016)
  
  
• "A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Non-Aqueous Media"
  Isabel Aparici-Espert, Antonio Francés-Monerris, Gemma M. Rodríguez-Muñiz, Daniel Roca-Sanjuán, Virginie Lhiaubet-Vallet, and Miguel A. Miranda
  The Journal of Organic Chemistry, accepted (2016)
• "Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra"
  Angelo Giussani, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Alessandra Tolomelli, Shaul Mukamel, Marco Garavelli
  Theoretical Chemistry Accounts, 135, 121 (2016)
  
  
• "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, accepted (2016)
  
  
• "Hydrogen abstraction by photoexcited benzophenone: Consequences for DNA photosensitization"
  Marco Marazzi, Meilani Wibowo, Hugo Gattuso, Elise Dumont, Daniel Roca-Sanjuán and Antonio Monari
  Physical Chemistry Chemical Physics, 18, 7829 (2016)
  
  
• "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, 7, 622-626 (2016)
  
  

• "Theoretical study on the excited-state π-stacking versus intermolecular hydrogen‑transfer processes in the guanine–cytosine/cytosine trimer"
  Antonio Francés-Monerris, Javier Segarra-Martí, Manuela Merchán, and Daniel Roca-Sanjuán
  Theoretical Chemistry Acta, 135, 31 (2015)
  
  
• "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)"
  Antonio Francés-Monerris, Javier Segarra-Martí, Manuela Merchán, and Daniel Roca-Sanjuán
  The Journal of Chemical Physics, 143, 215101 (2015)
  
  
• "Investigations on the synthesis and chemiluminescence of novel 2-coumaranones - II"
  Stefan Schramm, Luiz Francisco Monteiro Leite Ciscato, Pascal Oesau, Reimar Krieg, Jan Frank Richter, Isabelle Navizet, Daniel Roca-Sanjuán, Dieter Weiss, Rainer Beckert
  ARKIVOC, Issue 5, 44-59 (2015)
  
  
• "Theoretical Study of the Dark Photochemistry of 1,3-Butadiene and the Chemiluminescence of Dewar Dioxetane"
  Pooria Farahani, Marcus Lundberg, Roland Lindh, and Daniel Roca-Sanjuán
  Physical Chemistry Chemical Physics, 17, 18653-18664 (2015)
  
  
• "Quantum chemistry of Excited States in Polyhedral Boranes".
  Josep Marias Oliva, Antonio Francés-Monerris and Daniel Roca-Sanjuán
  In: "Boron: The Fifth Element", submitted
  Eds. M. L. McKee and D. Hnyk, Springer, London (2015)
  
  
• "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, 6, 576-580 (2015)
  
  
• "Ultrafast Twisting of the Indoline Donor Unit Utilized in Solar Cell Dyes: Experimental and Theoretical Studies"
  Ahmed M. El-Zohry, Daniel Roca-Sanjuán, and Burkhard Zietz
  Journal of Physical Chemistry C, 119, 2249-2259 (2015)
  
  
• "Excitation of Nucleobases from a Computational Perspective I: Reaction Paths"
  A. Giussani, J. Segarra-Martí, D. Roca-Sanjuán, and M. Merchán
  Topics in Current Chemistry, 355, 57-97 (2015)
  
  
• "A Surface Hopping Algorithm for Non-Adiabatic Minimum Energy Path Calculations"
  I. Schapiro, D. Roca-Sanjuán, R. Lindh, and M. Olivucci
  Journal of Computational Chemistry, 36, 312-320 (2015)
  
  
• "Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence".
  Daniel Roca-Sanjuán, Ignacio Fdez. Galván, Roland Lindh and Ya-Jun Liu,
  In: "Photochemistry". Series: Specialist Periodical Reports, Vol. 42, pp. 11-42,
  Ed. A. Albini, Royal Society, London (2015)
  
  

• "A Theoretical Study of the Intramolecular Charge Transfer in 4-(dimethylamino)benzethyne"
  J. Segarra-Martí and P. B. Coto
  Physical Chemistry Chemical Physics, 16, 25642-25648 (2014)
  
  
• "Computational Determination of the Dominant Triplet Population Mechanism in Photoexcited Benzophenone"
  D.-C. Sergentu, R. Maurice, R. W. A. Havenith, R. Broer, and D. Roca-Sanjuán
  Physical Chemistry Chemical Physics, 16, 25393-25403 (2014)
  
  
• "Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations"
  J. Segarra-Martí, D. Roca-Sanjuán, and M. Merchán
  Entropy, 16, 4101-4120 (2014)
  
  
• "Toward the Understanding of the Photophysics and Photochemistry of 1-Nitronaphthalene under Solar Radiation: The First Theoretical Evidence of a Photodegradation Intramolecular Rearrangement Mechanism Involving the Triplet States"
  A. Giussani
  The Journal of Chemical Theory and Computation, 10, 3987-3995 (2014)
  
  
• "Relaxation Mechanisms of 5-Azacytosine"
  A. Giussani, M. Merchán, J. P. Gobbo, and A. C. Borin
  The Journal of Chemical Theory and Computation, 10, 3915-3924 (2014)
  
  
• "Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry"
  D. Roca-Sanjuán, P. Farahani, A. Francés-Monerris, and R. Lindh
  Luminescence. The Journal of Biological and Chemical Luminescence, 29, 43 (2014)
  Abstract of the "18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014", 23-28 June 2014, Uppsala, Sweden.
  
  
• "CASPT2//CASSCF Study of the Ring-Opening Mechanism of Dewar Dioxetane"
  P. Farahani, M. Lundberg, R. Lindh, and D. Roca-Sanjuán
  Luminescence. The Journal of Biological and Chemical Luminescence, 29, 18-19 (2014)
  Abstract of the "18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014", 23-28 June 2014, Uppsala, Sweden.
  
  
• "Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone"
  A. Francés-Monerris, D. Roca-Sanjuán, I. Fernández Galván, and R. Lindh
  Luminescence. The Journal of Biological and Chemical Luminescence, 29, 67-68 (2014)
  Abstract of the "18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014", 23-28 June 2014, Uppsala, Sweden.
  
  
• "A Two-scale Approach to Electron Correlation in Multiconfigurational Perturbation Theory"
  P. Farahani, D. Roca-Sanjuán, and F. Aquilante
  Journal of Computational Chemistry, 35, 1609-1617 (2014)
  Article Selected as Journal Cover
  
  
• "A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin"
  D. Roca-Sanjuán, I. Fdez. Galván, A. Giussani and R. Lindh
  Computational and Theoretical Chemistry, 1040-1041, 230-236 (2014)
  
  
• "2-Thiouracil Deactivation Pathways and Triplet States Population"
  J. P. Gobbo and A. C. Borin
  Computational and Theoretical Chemistry, 1040-1041, 195-201 (2014)
  
  
• "Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH. Adduct"
  A. Francés-Monerris, M. Merchán, and D. Roca-Sanjuán
  Journal of Physical Chemistry B, 118, 2932-2939 (2014)
  See correction of TOC/Abstract graphic at DOI: 10.1021/jp5031043
  
  
• "On the Hexagonal Ice-like Model of Structured Water: Theoretical Analysis of the Low-lying Excited States"
  J. Segarra-Martí, D. Roca-Sanjuán and M. Merchán
  Computational and Theoretical Chemistry, 1040-1041, 266-273 (2014)
  
  

• "Computational photochemistry and chemiluminescence of biomolecules"
  A. Francés-Monerris, M. Merchán and D. Roca-Sanjuán
  In: European Photochemistry Association Newsletters
  Vol. 85, pp. 25-30 (2013)
  
  
• "On the Population of Triplet Excited States of 6-Aza-2-Thiothymine"
  J. P. Gobbo and A. C. Borin
  The Journal of Physical Chemistry A, 117, 5589-5596 (2013)
  
  
• "Revisiting the Non-Adiabatic Process in 1,2-Dioxetane"
  P. Farahani, D. Roca-Sanjuán, F. Zapata, and R. Lindh
  The Journal of Chemical Theory and Computation, 9, 5404-5411 (2013)
  
  
• "Ketorolac beats Ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity"
  C. McTiernan, C. Fasciani, M. González-Béjar, D. Roca-Sanjuán, E. Alarcón, and J. C. Netto-Ferreira
  Medical Chemistry Communications, 4, 1619-1622 (2013)
  
  
• "Tuning the Photophysical Properties of anti-B₁₈H₂₂: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS)₂-anti-B₁₈H₂₀"
  V. Sauri, J. M. Oliva, D. Hnyk, J. Bould, J. Braborec, M. Merchán, P. Kub�t, I. C�sarov�, K. Lang, and M. G. S. Londesborough
  Inorganic Chemistry, 52, 9266-9274 (2013)
  
  
• "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"
  A. Francés-Monerris, M. Merchán, and D. Roca-Sanjuán
  The Journal of Chemical Physics, 139, 071101 (2013)
  
  
• "Toward an Understanding of the Hydrogenation Reaction of MO₂ gas phase clusters (M = Ti, Zr, and Hf)"
  P. González-Navarrete, M. Calatayud, J. Andrés, F. Ruipérez, and D. Roca-Sanjuán
  The Journal of Physical Chemistry A, 117, 5354�5364 (2013)
  
  
• "Investigations on the synthesis and chemiluminescence of novel 2-coumaranones"
  S. Schramm, D. Weiβ, I. Navizet, D. Roca-Sanjuán, H. Brandl, R. Beckert and H. G�rls
  ARKIVOC, Issue 3, 174-188 (2013)
  
  
• "Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?"
  I. Navizet, D. Roca-Sanjuán, L. Yue, Y.-J. Liu, N. Ferré, and R. Lindh
  Photochemistry and Photobiology, 89, 319-325 (2013)
  
  
• "Towards the Understanding at the Molecular Level of the Structured-Water Absorption and Fluorescence Spectra: A Fingerprint of π-Stacked Water"
  J. Segarra-Martí, P. B. Coto, M. Rubio, D. Roca-Sanjuán, and M. Merchán
  Molecular Physics, 111, 1308-1315 (2013)
  
  
• "Combined Theoretical and Experimental Study of the Photophysics of Asulam"
  A. Giussani, R. Pou-Amérigo, L. Serrano-Andrés, A. Freire-Corbacho, C. Martínez-García, M^a I. Fernández P., M. Sarakha, M. Canle L., and J. A. Santaballa
  The Journal of Physical Chemistry A, 117, 2125-2137 (2013)
  
  
• "Photoinduced Formation Mechanism of the Thymine-Thymine (6-4) Adduct"
  A. Giussani, L. Serrano-Andrés, M. Merchán, D. Roca-Sanjuán, and M. Garavelli
  The Journal of Physical Chemistry B, 117, 1999-2004 (2013)
  
  
• "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, 9, 481-496 (2013)
  
  

• "Calculation of Excited States: Molecular Photophysics and Photochemistry on Display"
  L. Serrano-Andr�s and J. J. Serrano-P�rez
  In: "Handbook of Computational Chemistry"
  Springer-Verlag, Berlin, Heidelberg, pp. 483-560 (2012)
  
  
• "On the Photophysics and Photochemistry of the Water Dimer"
  J. Segarra-Mart�, D. Roca-Sanju�n, M. Merch�n, and R. Lindh
  The Journal of Chemical Physics, 137, 244309 (2012)
  
  
• "On the N₁�H and N₃�H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study"
  I. Gonz�lez-Ram�rez, J. Segarra-Mart�, L. Serrano-Andr�s, M. Merch�n, M. Rubio, and D. Roca-Sanju�n
  The Journal of Chemical Theory and Computation, 8, 2769-2776 (2012)
  
  
• "Ab initio determination of the ionization potentials of water clusters (H₂O)(n) (n=2-6)"
  J. Segarra-Mart�, M. Merch�n, and D. Roca-Sanju�n
  The Journal of Chemical Physics, 136, 244306 (2012)
  
  
• "Progress and Challenges in the Calculation of Electronic Excited States"
  L. Gonz�lez, D. Escudero, and L. Serrano-Andr�s
  ChemPhysChem, 13, 28-51 (2012)
  
  
• "On the Deactivation Mechanisms of Adenine�Thymine Base Pair"
  J. P. Gobbo, V. Sauri, D. Roca-Sanju�n, L. Serrano-Andr�s, M. Merch�n, and A. C. Borin
  The Journal of Physical Chemistry B, 116, 4089-4097 (2012)
  
  
• "Distinct Photophysics of the Isomers of B₁₈H₂₂ Explained"
  M. G. S. Londesborough, D. Hnyk, J. Bould, L. Serrano-Andr�s, V. Sauri, J. M. Oliva, P. Kub�t, T. Pol�vka, and K. Lang
  Inorganic Chemistry, 51, 1471-1479 (2012)
  
  

• "Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach"
  A. Giussani, M. Merch�n, D. Roca-Sanju�n, and R. Lindh
  Journal of Chemical Theory and Computation, 7, 4088-4096 (2011)
  
  
• "Two- and three-state conical intersections in the electron capture dissociation of disulfides: The importance of multireference calculations"
  J. A. G�mez, L. Serrano-Andr�s, and M. Y��ez
  International Journal of Quantum Chemistry, 111, 3416-3323 (2011)
  
  
• "On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore"
  R. Gonz�lez-Luque, G. Olaso-Gonz�lez, M. Merch�n, P. B. Coto, L. Serrano-Andr�s, and M. Garavelli
  International Journal of Quantum Chemistry, 111, 3431-3437 (2011)
  
  
• "On the Relaxation Mechanisms of 6-Azauracil"
  J. P. Gobbo, A. C. Borin, and L. Serrano-Andr�s
  The Journal of Physical Chemistry, 115, 6243-6251 (2011)
  
  
• "Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study"
  V. Sauri, L. Serrano-Andr�s, A. R. M. Shahi, L. Gagliardi, S. Vancoille, and K. Pierloot
  Journal of Chemical Theory and Computation, 7, 153-168 (2011)
  
  
• "On the Photoproduction of DNA/RNA Cyclobutane Pyrimidine Dimers"
  I. Gonz�lez-Ram�rez, D. Roca-Sanju�n, T. Climent, J. J. Serrano-P�rez, M. Merch�n, and L. Serrano-Andr�s
  Theoretical Chemistry Accounts, 128, 705-711 (2011)
  
  
• "A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene"
  T. G. Schmalz, L. Serrano-Andr�s, V. Sauri, M. Merch�n, and J. M. Oliva
  The Journal of Chemical Physics, 135, 194103 (2011)
  
  
• "Intramolecular charge transfer and dual fluorescence of 4-(dimethylamino)benzonitrile: ultrafast branching followed by a two-fold decay mechanism"
  P. B. Coto, L. Serrano-Andr�s, T. Gustavsson, T. Fujiwara, and E. C. Lim
  Physical Chemistry Chemical Physics, 13, 15182-15188 (2011)
  
  
• "Organic Spectroscopy Under Bj�rn O. Roos"
  L. Serrano-Andr�s
  International Journal of Quantum Chemistry, 111, 3284-3290 (2011)
  
  
• "In Remembrance of Dr. Luis Serrano-Andr�s"
  M. Merch�n
  International Journal of Quantum Chemistry, 111, 3261-3262 (2011)
  
  
• "Molecular Basis of the Phototherapy of Furocoumarins: A Theoretical Study".
  L. Serrano-Andr�s and J. J. Serrano-P�rez.
  In: "Psoriasis: Causes, Diagnosis and Treatment".
  Ed. J. A. Carrasco. Nova Science Publishers (2011), pp. 1-61
  
  
• "Recent Trends in Computational Photochemistry".
  L. Serrano-Andr�s, D. Roca-Sanju�n, and G. Olaso-Gonz�lez,
  In: "Photochemistry". Series: Specialist Periodical Reports, Vol. 38, pp. 10-36,
  Ed. A. Albini, Royal Society, London (2011)