DANIEL ROCA SANJUAN
PDI-Titular d'Universitat
PDI-Titular d'Universitat
Knowledge area: PHYSICAL CHEMISTRY
Department: Physical Chemistry
Department: Physical Chemistry
Instituto de Ciencia Molecular
Edificios Institutos de Paterna
Catedrático José Beltrán Martínez nº2
46980 Paterna
Despacho 3.1.1
44427
646170033
44427 (I)
44427
646170033
44427 (I)
Subjects taught and teaching methods
Tutorials
| 15/09/2025 - 19/05/2026 |
| MARTES de 12:30 a 14:00 |
| 15/09/2025 - 19/05/2026 |
| JUEVES de 12:30 a 14:00 3.1.1 SECRETARIA 3.1.1 SECRETARIA INSTITUT DE CIÈNCIA MOLECULAR |
| Observations |
| Participate in the e-tutoring programme of the Universitat de València |
Academic training
- Licenciado. Universitat de València. 27/08/2003 (Diploma / Degree / Activities).
- Doctor. Universitat de València. 23/09/2009 (Ph.D.).
- Diploma de Estudios Avanzados (DEA) Química Teórica y Computacional. Universitat de València. 18/10/2005 (Official Master).
- Formación Integral de Profesor Universitario. Universitat de València. 01/07/2016 (Specialized Training).
Journal Publications
- Francesc Bejarano; Diego Gutiérrez; José Catalán-Toledo; Daniel Roca-Sanjuán; Johannes Gierschner; Jaume Veciana; Marta Mas-Torrent; Concepció Rovira; Núria Crivillers (2022) Photoswitching activation of a ferrocenyl-stilbene analogue by its covalent grafting to gold. Physical Chemistry Chemical Physics, 24, pp. 6185 - 6192 . ISSN: 1463-9076
- Juan Carlos Roldao; Eliezer Fernando Oliveira; Begoña Milián-Medina; Johannes Gierschner; Daniel Roca-Sanjuán (2022) Quantum-chemistry study of the ground and excited state absorption of distyrylbenzene: Multi vs single reference methods. Journal of Chemical Physics, 156, pp. 044102-1 - 044102-9 . ISSN: 0021-9606
- Luis Cerdán; Daniel Roca-Sanjuán (2022) Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning. Journal Of Chemical Theory And Computation, 18, pp. 3052 - 3064 . ISSN: 1549-9618
- Bo Long; Yu Xia; Junwei Lucas Bao; Javier Carmona-García; Juan Carlos Gómez Martín; John M. C. Plane; Alfonso Saiz-Lopez; Daniel Roca-Sanjuán; Joseph S. Francisco (2022) Reaction of SO3 with HONO2 and Implications for Sulfur Partitioning in the Atmosphere. Journal of the American Chemical Society, 144, pp. 9172 - 9177 . ISSN: 0002-7863
- Juan Carlos Roldao; Eliezer Fernando Oliveira; Begoña Milián-Medina; Johannes Gierschner; Daniel Roca-Sanjuán (2022) Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT. Journal Of Chemical Theory And Computation, 18, pp. 5449 - 5458 . ISSN: 1549-9618
- Ana Borrego-Sánchez; Madjid Zemmouche; Javier Carmona-García; Antonio Francés-Monerris; Pep Mulet; Isabelle Navizet; Daniel Roca-Sanjuán (2021) 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. Journal Of Chemical Theory And Computation, 17(6), pp. 3571 - 3582 . ISSN: 1549-9618
- Javier Carmona-García; Antonio Francés-Monerris; Carlos A. Cuevas; Tarek Trabelsi; Alfonso Saiz-Lopez; Joseph S. Francisco; Daniel Roca-Sanjuán (2021) Photochemistry and non-adiabatic photodynamics of the HOSO radical. Journal of the American Chemical Society, 143(29), pp. 10836 - 10841 . ISSN: 0002-7863
- Johannes Gierschner; Junqing Shi; Begoña Milián‐Medina; Daniel Roca‐Sanjuán; Shinto Varghese; Soo Young Park (2021) Luminescence in Crystalline Organic Materials: From Molecules to Molecular Solids. Advanced Optical Materials, 9(13), p. 2002251 . ISSN: 2195-1071
- Miriam Navarrete-Miguel; Antonio Francés-Monerris; Miguel A Miranda; Virginie Lhiaubet-Vallet; Daniel Roca-Sanjuán (2021) Theoretical Study on the Photo-Oxidation and Photoreduction of an Azetidine Derivative as a Model of DNA Repair. Molecules, 26, p. 2911 . ISSN: 1420-3049
- T. Mikroulis; M. C. Cuquerella; A. Giussani; A. Pantelia; G. M. Rodríguez-Muñiz; G. Rotas; D. Roca-Sanjuán; M. A. Miranda; G. C. Vougioukalakis (2021) Building a Functionalizable, Potent Chemiluminescent Agent: A Rational Design Study on 6, 8-Substituted Luminol Derivatives. Journal of Organic Chemistry, 86(17), pp. 11388 - 11398 . ISSN: 0022-3263
- Abdelazim M. A. Abdelgawwad; Jewel Ann Maria Xavier; Daniel Roca-Sanjuán; Clara Viñas; Francesc Teixidor; Antonio Francés-Monerris (2021) Light-Induced On/Off Switching of the Surfactant Character of the o-Cobaltabis(dicarbollide) Anion with No Covalent Bond Alteration. Angewandte Chemie, 60, pp. 25753 - 25757 . ISSN: 1433-7851
- Javier Carmona-García; Tarek Trabelsi; Antonio Francés-Monerris; Carlos A. Cuevas; Alfonso Saiz-Lopez; Daniel Roca-Sanjuán; Joseph S. Francisco (2021) Photochemistry of HOSO2 and SO3 and Implications for the Production of Sulfuric Acid. Journal of the American Chemical Society, 143(44), pp. 18794 - 18802 . ISSN: 0002-7863
- Jonathan Bould; Kamil Lang; Kaplan Kirakci; Luis Cerdán; Daniel Roca-Sanjuán; Antonio Francés-Monerris; William Clegg; Paul G. Waddell; Marcel Fuciman; Tomá¿ Polívka; Michael G. S. Londesborough (2020) A Series of Ultra-Efficient Blue Borane Fluorophores. Inorganic Chemistry, 59, pp. 17058 - 17070 . ISSN: 0020-1669
- Ignacio Vayá; Inmaculada Andreu; Emilio Lence; Concepción González-Bello; M. Consuelo Cuquerella; Miriam Navarrete-Miguel; Daniel Roca-Sanjuán; Dr. Miguel A. Miranda (2020) Characterization of Locally Excited and Charge-Transfer States of the Anticancer Drug Lapatinib by Ultrafast Spectroscopy and Computational Studies. Chemistry-A European Journal, 26, pp. 15922 - 15930 . ISSN: 0947-6539
- Ana Borrego-Sánchez; Angelo Giussani; Mercedes Rubio; Daniel Roca-Sanjuán (2020) On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution. Physical Chemistry Chemical Physics, 22, pp. 27617 - 27625 . ISSN: 1463-9076
- Alejandro Blasco-Brusola; Miriam Navarrete-Miguel; Angelo Giussani; Daniel Roca-Sanjuán; Ignacio Vayá; Miguel A. Miranda (2020) Regiochemical memory in the adiabatic photolysis of thymine-derived oxetanes. A combined ultrafast spectroscopic and CASSCF/CASPT2 computational study. Physical Chemistry Chemical Physics, 22, pp. 20037 - 20042 . ISSN: 1463-9076
- Luis Cerdán; Antonio Francés-Monerris; Daniel Roca-Sanjuán; Jonathan Bould; Jiří Dolanský; Marcel Fuciman; Michael GS Londesborough (2020) Unveiling the role of upper excited electronic states in the photochemistry and laser performance of anti-B18H22. Journal Of Materials Chemistry C, 8, pp. 12806 - 12818 . ISSN: 2050-7526
- A. Giussani; P. Farahani; D. Martínez-Muñoz; M. Lundberg; R. Lindh; D. Roca-Sanjuán (2019) Molecular basis of the chemiluminescence mechanism of luminol. Chemistry-A European Journal, 25(20), pp. 5202 - 5213 . ISSN: 0947-6539
- Sebastian P. Sitkiewicz; Daniel Rivero; Josep M. Oliva-Enrich; Alfonso Saiz-Lopez; Daniel Roca-Sanjuán (2019) 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. Physical Chemistry Chemical Physics, 21, pp. 455 - 467 . ISSN: 1463-9076
- Antonio Francés-Monerris; Josef Holub; Daniel Roca-Sanjuán; Drahomir Hnyk; Kamil Lang; Josep M Oliva-Enrich (2019) A Photochromic System among Boron Hydrides: The Hawthorne Rearrangement. Journal Of Physical Chemistry Letters, 10, pp. 6202 - 6207 . ISSN: 1948-7185
- Michael GS Londesborough; Jiří Dolanský; Jonathan Bould; Jakub Braborec; Kaplan Kirakci; Kamil Lang; Ivana Císařová; Pavel Kubát; Daniel Roca-Sanjuán; Antonio Francés-Monerris; Lenka Slušná; Eva Noskovičová; Dušan Lorenc (2019) Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen. Inorganic Chemistry, 58(15), pp. 10248 - 10259 . ISSN: 0020-1669
- Maria Izquierdo; Junqing Shi; Sangyoon Oh; Soo Young Park; Begoña Milián-Medina; Johannes Gierschner; Daniel Roca-Sanjuán (2019) Excited-State Non-Radiative Decay in Stilbenoid Compounds: An ab initio Quantum-Chemistry Study on Size and Substituent Effects. Physical Chemistry Chemical Physics, 21, pp. 22429 - 22439 . ISSN: 1463-9076
- Jan Macháček; Antonio Francés-Monerris; Naiwrit Karmodak; Daniel Roca-Sanjuán; Jindrich Fanfrlik; Michael Geoffrey Stephen Londesborough; Drahomír Hnyk; ED Jemmis (2019) A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters. Physical Chemistry Chemical Physics, 21, pp. 12916 - 12923 . ISSN: 1463-9076
- Junqing Shi; Maria A Izquierdo; Sangyoon Oh; Soo Young Park; Begoña Milián-Medina; Daniel Roca-Sanjuán; Johannes Gierschner (2019) Inverted energy gap law for the nonradiative decay in fluorescent floppy molecules: larger fluorescence quantum yields for smaller energy gaps. Organic Chemistry Frontiers, 6, pp. 1948 - 1954 . ISSN: 2052-4129
- Vicent J Borràs; Antonio Francés-Monerris; Daniel Roca-Sanjuán (2019) Hydroxyl radical addition to thymine and cytosine and photochemistry of the adducts at the C6 position. Chemphotochem, 3, pp. 889 - 896 . ISSN: 2367-0932
- Marco Marazzi; Hugo Gattuso; Angelo Giussani; Hong Zhang; Miriam Navarrete-Miguel; Christophe Chipot; Wensheng Cai; Daniel Roca-Sanjuán; Francois Dehez; Antonio Monari (2019) Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin. Journal Of Physical Chemistry Letters, 10, pp. 7133 - 7140 . ISSN: 1948-7185
- M. G. S. Londesborough; J. Dolanský; T. Jelínek; J. D. Kennedy; I. Cisařová; R. D. Kennedy; D. Roca-Sanjuán; A. Francés-Monerris; K. Lang; W. Clegg (2018) Substitution of the Laser Borane anti-B18H22 with Pyridine: A Structural and Photophysical Study of some Unusually Structured Macropolyhedral Boron Hydrides. Dalton Transactions, 47, p. 1709 . ISSN: 1477-9226
- Morgane Vacher; Ignacio Fdez. Galván; Bo-Wen Ding; Stefan Schramm; Romain Berraud-Pache; Panče Naumov; Nicolas Ferré; Ya-Jun Liu; Isabelle Navizet; Daniel Roca-Sanjuán; Wilhelm J. Baader; Roland Lindh (2018) Chemi- and Bioluminescence of Cyclic Peroxides. Chemical Reviews, 118, pp. 6927 - 6974 . ISSN: 0009-2665
- Antonio Francés-Monerris; Hugo Gattuso; Daniel Roca-Sanjuán; Inaki Tunon; Marco Marazzi; Elise Dumont ; Antonio Monari (2018) Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: Intrinsic photostability of DNA. Chemical Science. ISSN: 2041-6520
- 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 Travnikov; Carlos A. Cuevas; A. Ulises Acuña; Daniel Rivero; John M. C. Plane; Douglas E. Kinnison; Jeroen E. Sonke (2018) Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition. Nature Communications, 9, p. 4796 . ISSN: 2041-1723
- Ana B. Fraga‐Timiraos; Antonio Francés‐Monerris; Gemma M. Rodríguez‐Muñiz; Miriam Navarrete‐Miguel; Miguel A. Miranda; Daniel Roca‐Sanjuán; Virginie Lhiaubet‐Vallet (2018) Experimental and Theoretical Study on the Cycloreversion of a Nucleobase‐Derived Azetidine by Photoinduced Electron Transfer. Chemistry-A European Journal, 24 . ISSN: 0947-6539
- Antonio Francés-Monerris; Manuela Merchán; Daniel Roca-Sanjuán (2017) Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates. Journal of Organic Chemistry, 82(1), pp. 276 - 288 . ISSN: 0022-3263
- Felipe A. Augusto; Antonio Francés-Monerris; Ignacio Fdez. Galván; Daniel Roca-Sanjuán; Erick L. Bastos; Wilhelm J. Baader; Roland Lindh (2017) Mechanism of Activated Chemiluminescence of Cyclic Peroxides: 1,2-dioxetanes and 1,2-dioxetanones. Physical Chemistry Chemical Physics, 19(5), pp. 3955 - 3962 . ISSN: 1463-9076
- Michael G. S. Londesborough; Jiří Dolanský; Luis Cerdán; Kamil Lang; Tomá¿ Jelínek; Josep M. Oliva; Drahomír Hnyk; Daniel Roca-Sanjuán; Antonio Francés-Monerris; Jiří Martinčík; Martin Nikl; John D. Kennedy (2017) Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic-Organic Composite Luminescent Compound with an Unusual Molecular Geometry. Advanced Optical Materials, 5(6), p. 1600694 . ISSN: 2195-1071
- Antonio Francés-Monerris; Ignacio Fdez Galván; Roland Lindh; Daniel Roca-Sanjuán (2017) Triplet vs. Singlet Chemiexcitation Mechanism in Dioxetanone: A CASSCF/CASPT2 Study. Theoretical Chemistry Accounts, 136(6), p. 70 . ISSN: 1432-881X
- Jose Navarro-Sanchez; Ana I Argente-García; Yolanda Moliner-Martínez; Daniel Roca-Sanjuán; Dmytro Antypov; Pilar Campíns-Falcó; Matthew J Rosseinsky; Carlos Marti-Gastaldo (2017) Peptide Metal-Organic Frameworks for Enantioselective Separation of Chiral Drugs. Journal of the American Chemical Society, 139(12), pp. 4294 - 4297 . ISSN: 0002-7863
- Juan Aranda; Antonio Francés-Monerris, Iñaki Tuñón, Daniel Roca-Sanjuán (2017) Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations. Journal Of Chemical Theory And Computation, 13(10), pp. 5089 - 5096 . ISSN: 1549-9618
- Junqing Shi; Luis E. Aguilar Suarez; Seong-Jun Yoon; Shinto Varghese; Carlos Serpa; Soo Young Park; Larry Lüer; Daniel Roca-Sanjuán; Begoña Milián-Medina; Johannes Gierschner (2017) Solid State Luminescence Enhancement in π-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE. Journal of physical chemistry. C., 121, pp. 23166 - 23183 . ISSN: 1932-7447
- Antonio Francés-Monerris; Javier Segarra-Martí; Manuela Merchán; Daniel Roca-Sanjuán (2016) Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine-cytosine/cytosine trimer. Theoretical Chemistry Accounts, 135, p. 31 . ISSN: 1432-881X
- Marco Marazzi; Sebastian Mai; Daniel Roca-Sanjuán; Mickaël Delcey; Roland Lindh; Leticia González; Antonio Monari (2016) Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface Hopping Dynamics. Journal Of Physical Chemistry Letters, 7, pp. 622 - 626 . ISSN: 1948-7185
- Marco Marazzi; Meilani Wibowo; Hugo Gattuso; Elise Dumont; Daniel Roca-Sanjuán; Antonio Monari (2016) Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization. Physical Chemistry Chemical Physics, 18, pp. 7829 - 7836 . ISSN: 1463-9076
- Isabel Aparici-Espert; Antonio Francés-Monerris; Gemma M. Rodríguez-Muñiz; Daniel Roca-Sanjuán; Virginie Lhiaubet-Vallet; Miguel A. Miranda (2016) A Combined Experimental and Theoretical Approach to the Photogeneration of 5,6-Dihydropyrimidin-5-yl Radicals in Non-aqueous Media. Journal of Organic Chemistry, 81, pp. 4031 - 4038 . ISSN: 0022-3263
- Quansong Li; Angelo Giussani; Javier Segarra-Martí; Artur Nenov; Ivan Rivalta; Alexander A. Voityuk; Shaul Mukamel; Daniel Roca-Sanjuán; Marco Garavelli; Lluís Blancafort (2016) Multiple decay mechanisms and 2D-UV spectroscopic fingerprints of singlet excited solvated adenine-uracil monophosphate. Chemistry-A European Journal, 22, pp. 7497 - 7507 . ISSN: 0947-6539
- Leandro A. Estrada; Antonio Francés-Monerris; Igor Schapiro; Massimo Olivucci; Daniel Roca-Sanjuán (2016) Mechanism of Excited State Deactivation of Indan-1-ylidene and Fluoren-9-ylidene Malononitriles. Physical Chemistry Chemical Physics, 18, pp. 32786 - 32795 . ISSN: 1463-9076
- Javier Segarra-Martí; Antonio Francés-Monerris; Daniel Roca-Sanjuán, Manuela Merchán (2016) Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2. Molecules, 21, p. 1666 . ISSN: 1420-3049
- Sebastian P Sitkiewicz; Josep M Oliva; Juan Z Dávalos; Rafael Notario; Alfonso Saiz-Lopez; Diego R Alcoba; Ofelia B Oña; Daniel Roca-Sanjuán (2016) Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere. Journal of Chemical Physics, 145, p. 244304 . ISSN: 0021-9606
- Antonio Francés-Monerris; Javier Carmona-García; Tarek Trabelsi; Alfonso Saiz-Lopez; James R Lyons; Joseph S Francisco; Daniel Roca-Sanjuán (2022) Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus. Nature Communications, 13, p. 4425 . ISSN: 2041-1723
- Alfonso Saiz‐Lopez; A Ulises Acuña; Anoop S Mahajan; Juan Z Dávalos; Wuhu Feng; Daniel Roca‐Sanjuán; Javier Carmona‐García; Carlos A Cuevas; Douglas E Kinnison; Juan Carlos Gómez Martín; Joseph S Francisco; John MC Plane (2022) The Chemistry of Mercury in the Stratosphere. Geophysical Research Letters, 49, p. e2022GL097953 . ISSN: 0094-8276
- Antonio Frances-Monerris; Javier Carmona-Garcia; A Ulises Acuna; Juan Z Davalos; Carlos A Cuevas; Douglas E Kinnison; Joseph S Francisco; Alfonso Saiz-Lopez; Daniel Roca-Sanjuan (2020) Photodissociation Mechanisms of Major Mercury (II) Species in the Atmospheric Chemical Cycle of Mercury. Angewandte Chemie, 59, pp. 7605 - 7610 . ISSN: 1433-7851
- Yee Jun Tham; Nina Sarnela; Siddharth Iyer; Qinyi Li; Hélène Angot; Lauriane L. J. Quéléver; Ivo Beck; Tiia Laurila; Lisa J. Beck; Matthew Boyer; Javier Carmona-García; Ana Borrego-Sánchez; Daniel Roca-Sanjuán; Otso Peräkylä; Roseline C. Thakur; Xu-Cheng He; Qiaozhi Zha; Dean Howard; Byron Blomquist; Stephen D. Archer; Ludovic Bariteau; Kevin Posman; Jacques Hueber; Detlev Helmig; Hans-Werner Jacobi; Heikki Junninen; Markku Kulmala; Anoop S. Mahajan; Andreas Massling; Henrik Skov; Mikko Sipilä; Joseph S. Francisco; Julia Schmale; Tuija Jokinen; Alfonso Saiz-Lopez (2023) Widespread detection of chlorine oxyacids in the Arctic atmosphere. Nature Communications. ISSN: 2041-1723
- A. Saiz-Lopez; O. Travnikov; J. E. Sonke; C. P. Thackray; D. J. Jacob; J. Carmona-García; A. Francés-Monerris; D. Roca-Sanjuán; A. U. Acuña; J. Z. Dávalos; C. A. Cuevas; M. Jiskra; F. Wang; J. Bieser; J. M. C. Plane; J. S. Francisco (2020) Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere. Proceedings of the National Academy of Sciences of the United States of America, 117, pp. 30949 - 30956 . ISSN: 0027-8424
- Giovanni Li Manni; Ignacio Fdez. Galván; Ali Alavi; Flavia Aleotti; Francesco Aquilante; Jochen Autschbach; Davide Avagliano; Alberto Baiardi; Jie J. Bao; Stefano Battaglia; Letitia Birnoschi; Alejandro Blanco-González; Sergey I. Bokarev; Ria Broer; Roberto Cacciari; Paul B. Calio; Rebecca K. Carlson; Rafael Carvalho Couto; Luis Cerdán; Liviu F. Chibotaru; Nicholas F. Chilton; Jonathan Richard Church; Irene Conti; Sonia Coriani; Juliana Cuéllar-Zuquin; Razan E. Daoud; Nike Dattani; Piero Decleva; Coen de Graaf; Mickaël G. Delcey; Luca De Vico; Werner Dobrautz; Sijia S. Dong; Rulin Feng; Nicolas Ferré; Michael Filatov(Gulak); Laura Gagliardi; Marco Garavelli; Leticia González; Yafu Guan; Meiyuan Guo; Matthew R. Hennefarth; Matthew R. Hermes; Chad E. Hoyer; Miquel Huix-Rotllan; Vishal Kumar Jaiswal; Andy Kaiser; Danil S. Kaliakin; Marjan Khamesian; Daniel S. King; Vladislav Kochetov; Marek Krośnicki; Arpit Arun Kumaar; Ernst D. Larsson; Susi Lehtola; Marie-Bernadette Lepetit; Hans Lischka; Pablo López Ríos; Marcus Lundberg; Dongxia Ma; Sebastian Mai; Philipp Marquetand; Isabella C. D. Merritt; Francesco Montorsi; Maximilian Mörchen; Artur Nenov; Vu Ha Anh Nguyen; Yoshio Nishimoto; Meagan S. Oakley; Massimo Olivucci; Markus Oppel; Daniele Padula; Riddhish Pandharkar; Quan Manh Phung; Felix Plasser; Gerardo Raggi; Elisa Rebolin; Markus Reiher; Ivan Rivalta; Daniel Roca-Sanjuán; Thies Romig; Arta Anushirwan Safari; Aitor Sánchez-Mansilla; Andrew M. Sand; Igor Schapiro; Thais R. Scott; Javier Segarra-Martí; Francesco Segatta; Dumitru-Claudiu Sergentu; Prachi Sharma; Ron Shepard; Yinan Shu; Jakob K. Staab; Tjerk P. Straatsma; Lasse Kragh Sørensen; Bruno Nunes Cabral Tenorio; Donald G. Truhlar; Liviu Ungur; Morgane Vacher; Valera Veryazov; Torben Arne Voß; Oskar Weser; Dihua Wu; Xuchun Yang; David Yarkony; Chen Zhou; J. Patrick Zobel; Roland Lindh (2023) The OpenMolcas web: a community-driven approach to advancing computational chemistry. Journal Of Chemical Theory And Computation. ISSN: 1549-9618
- Gemma M Rodríguez-Muñiz; Ana B Fraga-Timiraos; Miriam Navarrete-Miguel; Ana Borrego-Sánchez; Daniel Roca-Sanjuán; Miguel A Miranda; Virginie Lhiaubet-Vallet (2023) Reductive Photocycloreversion of Cyclobutane Dimers Triggered by Guanines. Journal of Organic Chemistry, 88(14), pp. 10111 - 10121 . ISSN: 0022-3263
- 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; Joseph S Francisco (2019) Gas-Phase Photolysis of Hg (I) Radical Species: A New Atmospheric Mercury Reduction Process. Journal of the American Chemical Society, 141, pp. 8698 - 8702 . ISSN: 0002-7863
- Abdelazim M. A. Abdelgawwad; Daniel Roca-Sanjuán; Antonio Francés-Monerris (2023) Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications. Journal of Chemical Physics, 159, p. 224106 . ISSN: 0021-9606
- Alejandro Blasco-Brusola; Lorena Tamarit; Miriam Navarrete-Miguel; Daniel Roca-Sanjuán; Miguel A Miranda; Ignacio Vayá (2024) Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry. Physical Chemistry Chemical Physics. ISSN: 1463-9076
- Miriam Navarrete-Miguel; Angelo Giussani; Mercedes Rubio; Martial Boggio-Pasqua; Antonio Carlos Borin; Daniel Roca-Sanjuán (2024) Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil. Journal of Physical Chemistry A. ISSN: 1089-5639
- Alexander G Bordón; Mariela I Profeta; Jorge M Romero; María J Jorge; Lilian C Jorge; Nelly L Jorge; C Ignacio Sainz-Díaz; Juliana Cuéllar-Zuquin; Daniel Roca-Sanjuán; César Viseras Iborra; André Grand; Alfonso Hernández-Laguna (2024) Kinetic Study and Reaction Mechanism of the Gas-Phase Thermolysis Reaction of Methyl Derivatives of 1, 2, 4, 5-Tetroxane. Molecules. ISSN: 1420-3049
- Salmahaminati; Daniel Roca-Sanjuán (2024) The Photophysics and Photochemistry of Phenylalanine, Tyrosine, and Tryptophan: A CASSCF/CASPT2 Study. Acs Omega. ISSN: 2470-1343
- Alfonso Saiz-Lopez; Carlos A Cuevas; A Ulises Acuña; Juan A Añel; Anoop S Mahajan; Laura de la Torre; Wuhu Feng; Juan Z Dávalos; Daniel Roca-Sanjuán; Douglas E Kinnison; Javier Carmona-García; Rafael P Fernandez; Qinyi Li; Jeroen E Sonke; Aryeh Feinberg; Juan Carlos Gómez Martín; Julián Villamayor; Peng Zhang; Yanxu Zhang; Christopher S Blaszczak-Boxe; Oleg Travnikov; Feiyue Wang; Johannes Bieser; Joseph S Francisco; John MC Plane (2025) Role of the stratosphere in the global mercury cycle. Science Advances. ISSN: 2375-2548
- David Catalán-Fenollosa; Javier Carmona-García; Ana Borrego-Sánchez; Alfonso Saiz-Lopez; Daniel Roca-Sanjuán (2025) Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. Molecules. ISSN: 1420-3049
- Rafael García-Messeguer; Miriam Navarrete-Miguel; Sergio Martí; Iñaki Tuñón; Daniel Roca-Sanjuán (2025) DNA Triplet Energies by Free Energy Perturbation Theory. Journal Of Chemical Theory And Computation. ISSN: 1549-9618
- Isabel Guerrero; Abdelazim MA Abdelgawwad; Clara Viñas; Daniel Roca-Sanjuán; Antonio Francés-Monerris; Isabel Romero; Francesc Teixidor (2025) Low-load Θ-metallacarboranes as safe and efficient photoredox catalysts for UVA-driven oxidation in water. Cell Reports Physical Science, 6(9), p. 102815 . ISSN: 2666-3864
- Javier Carmona-García; Alfonso Saiz-Lopez; Anoop S Mahajan; Feiyue Wang; Ana Borrego-Sánchez; A Ulises Acuña; Carlos A Cuevas; Juan Z Dávalos; Aryeh Feinberg; Andrea Spolaor; Manuel F Ruiz-López; Joseph S Francisco; Daniel Roca-Sanjuán (2025) Photoreduction of mercuric bromides in polar ice. Proceedings of the National Academy of Sciences of the United States of America. ISSN: 0027-8424
- A Jaddi; J Carmona-García; D Roca-Sanjuán; A Zanchet; A Saiz-Lopez; A García-Vela (2025) A high-level ab initio study of the photodissociation of the HCCl radical. Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. ISSN: 1386-1425
Other Tasks
- Award to the best poster abstract 'Photodynamic therapy with 4‐thiouracil: A CASSCF/CASPT2 quantum‐chemistry study on its triplet population mechanism' by Miriam Navarrete‐Miguel, Mercedes Rubio‐Más, and Daniel Roca‐Sanjuán, selected to give a talk in the meeting. (2020 OpenMolcas Developers' e‐Meeting - Max Planck Institute for Solid State Research, Stuttgart).
- Química Física II, Grado en Química (63 horas, 2 cursos). (Universitat de València).
- Research Project Grant 'Beca Leonardo 2019' Title: 'Quimioexcitación cuántica: Mecanismos químicos de enfermedades de origen desconocido' Amount: 40 000 EUR. (Fundación BBVA).
- Research project grant 'Fundación BBVA' Title: 'Quantum chemiexcitation: Chemical mechanisms of disseases of unknwon origin' Amount: 40000 EUR Participants: 1374 Awarded grants in chemistry: 2. (Fundación BBVA).
- Quantum Chemical Calculations of Excited Sates:Multiconfigurational Methods (45 hours, 5 academic years). (EMTCCM - European Master in Theoretical Chemistry and Computational Modelling).
- 'Quantum Systems in Chemistry and Physics Promising Scientist Prize' for scientific and human endeavor and achievement by the Centre of Mécanique Ondulatoire Appliquée (Chairman of the Jury: Pr Martin Quack, Switzerland; Local organizing Committee: Pr. Liliana Mammino, South Africa; President of CMOA: Pr. Jean Maruani, France). (Centre de Mécanique Ondulatoire Appliquée (CMOA)).
- Electronic Excited States and Computational Photochemistry (2.5 ETCS credits, 25 hours). (12th IIC-EMTCCM, International Intensive Course ¿ European Master in Theoretical Chemistry and Computational Modelling).
- Computational Modeling in Clay Mineralogy (16 hrs.). (Association Internationale Pour l'Étude des Argiles (AIPEA)).
- Química Computacional, Grado en Química (115 horas, 5 cursos). (Universitat de València).
- Advanced electronic structure theory. (Universitat de València).
Other publications
- Miriam Navarrete-Miguel; Javier Segarra-Martí; Antonio Francés-Monerris; Angelo Giussani; Pooria Farahani; Bo-Wen Ding; Antonio Monari; Ya-Jun Liu; Daniel Roca-Sanjuán (2019). Quantum Chemistry of the Excited State: Recent Trends in Methods Developments and Applications Photochemistry: Volume 46 . (pp. 28 - 77) .
- Daniel Roca-Sanjuán; Javier Carmona-García; Miriam Navarrete-Miguel; Antonio Francés-Monerris; Angelo Giussani (2019). Multiconfigurational Quantum Chemiluminescence A Comprehensive Guide to Chemiluminescence . (pp. 1 - 15) .
- Daniel Roca-Sanjuán; Antonio Francés-Monerris; Ignacio Fdez. Galván; Pooria Farahani; Roland Lindh; Ya-Jun Liu (2017). Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules Photochemistry: Volume 44 . Volume. 44 . (pp. 16 - 60) .
- D. Roca-Sanjuán; J. Carmona-García; B.-W. Ding; M. Navarrete-Miguel; A. Francés-Monerris; A. Giussani; J. Segarra-Martí; A. Monari; Y.-J. Liu (2021). Photochemistry, chemiluminescence and dark photochemistry: computational advances (2018-2019) Photochemistry: Volume 48 . (pp. 24 - 70) .
- Juliana Cuéllar-Zuquin; Javier Carmona-García; Miriam Navarrete-Miguel; Luis Cerdán; Antonio Francés-Monerris; Angelo Giussani; Javier Segarra-Martí; Daniel Roca-Sanjuán (2022). Quantum chemistry of the excited state: advances in 2020-2021 Photochemistry: vol. 50 . (pp. 28 - 66) .
- Daniel Roca-Sanjuán (2023). Chemi-and bioluminescence: A practical tutorial on computational chemiluminescence Theoretical and Computational Photochemistry . (pp. 351 - 366) .
- Miriam Navarrete-Miguel; Juliana Cuéllar-Zuquin; Javier Carmona-García; Abdelazim MA Abdelgawwad; Iván Soriano-Díaz; JC Roldao; Debabrata Halder; Ana Borrego-Sánchez; Antonio Francés-Monerris; A ngelo Giussani; Javier Segarra-Martí; Daniel Roca-Sanjuán (2024). Computational photochemistry: advances in 2022-2023 Photochemistry: Volume 52 . (pp. 32 - 60) .
- Fraxedas, Jordi; Esplandiú, María J.; Mitchell, Scott; Aranda, Pilar; Bastos-Arrieta, Julio; Bastús, Neus G.; Bellido Peralta, Roger; Cerveny, Silvina; Franzese, Giancarlo; Gándara Barragán, Felipe; Imaz, Inhar; Núñez Aguilera, Rosario; Roca-Sanjuán, Daniel; Suárez-García, Salvio; Teixidor, Francesc (2025). Agua, medioambiente y agroalimentación Libro Blanco de las Nanotecnologías III: Construyendo un mañana sostenible . (pp. 130 - 161) .
Previous Tasks
- Becario del Plan F.P.U. / F.P.U. Fellow from the Spanish Ministry of Science. Instituto de Ciencia Molecular, Universitat de València. 01/02/2004 - 31/01/2008.
- Técnico Superior de Investigación / Postdoc Contracted Researcher. Instituto de Ciencia Molecular, Universitat de València. 01/04/2008 - 01/08/2008.
- Profesor de Repaso Para Universitarios / Private Tutor. Academia Aula Campus. 01/09/2009 - 31/06/2010.
- Becario Postdoc Marie Curie / Marie Curie Postdoc Fellow. Department of Chemistry-Angstrom, Uppsala University. 01/10/2010 - 30/09/2012.
- Investigador Postdoc / Postdoc Contracted Researcher. Department of Chemistry-Angstrom, Uppsala University. 01/10/2012 - 31/12/2012.
- Técnico Superior de Investigación. Instituto de Ciencia Molecular, Universitat de València. 17/01/2013 - 20/11/2013.
- Técnico Superior de Investigación. Instituto de Ciencia Molecular, Universitat de València. 01/12/2013 - 28/02/2014.
- Becario Juan de la Cierva. Instituto de Ciencia Molecular, Universitat de València. 01/03/2014 - 28/02/2017.
- Investigador Ramón y Cajal. Instituto de Ciencia Molecular, Universitat de València. 01/03/2017 - 28/02/2022.
- Investigador Contratado Doctor post Ramón y Cajal. Instituto de Ciencia Molecular, Universitat de València. 01/03/2022 - 31/08/2022.
Other Achievements
- El artículo I. Navizet et al., ChemPhysChem, 12, 3064-3076 (2011) fue seleccionado para la portada de la revista. Paper I. Navizet et al., ChemPhysChem, 12, 3064-3076 (2011) selected for the journal cover.. (Merits related to quality and dissemination of research activity results).
- El artículo D. Roca-Sanjuán et al., J. Chem. Theor. Comput., 7, 4060-4069 (2011) fue seleccionado para la portada de la revista. Paper D. Roca-Sanjuán et al., J. Chem. Theor. Comput., 7, 4060-4069 (2011) selected for the journal cover.. (Merits related to quality and dissemination of research activity results).
- El artículo P. Farahani et al., J. Comput. Chem., 35, 1609-1617 (2014) fue seleccionado para la portada de la revista. Paper P. Farahani et al., J. Comput. Chem., 35, 1609-1617 (2014) selected for the journal cover.. (Merits related to quality and dissemination of research activity results).
- El artículo A. Francés-Monerris et al., Chem. Sci., 9, 7902-7911 (2018) fue seleccionado para la portada interna de la revista. Paper A. Francés-Monerris et al., Chem. Sci., 9, 7902-7911 (2018) selected for the journal inside cover.. (Merits related to quality and dissemination of research activity results).
- El artículo A. Giussani et al., Chem. Eur. J., 25, 5102-5102 (2019) fue seleccionado para la portada interna de la revista. Paper A. Giussani et al., Chem. Eur. J., 25, 5102-5102 (2019) selected for the journal inside cover.. (Merits related to quality and dissemination of research activity results).
- The project proposal entitled "DNA chemiexcitation: A quantum chemical approach towards the understanding of pathologies with unknown origin" and submitted to the ERC Consolidator call on February 2020 was selected among 2056 submissions in Step 1 for further evaluation in the Step 2. (Merits related to research activity).
Stays abroad in Research Centers
- Lugano. SWITZERLAND, 2017. Enhanced Sampling Molecular Dynamics. **Altres (especificar) - Research Visit.
- Champs-sur-Marne, Paris. FRANCE, 2019. Molecular Dynamics Simulations. **Convidat.
- Genova. ITALY, 2021. Enhanced Sampling Molecular Dynamics. **Altres (especificar) - Research Visit.
Organization of R+D activities
- La Noche Europea de los Investigadores . (Europeo), Desarrollo e implementación de los talleres en Granada; 27 de septiembre de 2019; subvencionado por la Comisión Europea. 2019.
Activity interests
- Quantum Chemistry of the Excited State / Molecular Spectroscopy, Electronic Spectra / Photophysics and Photochemistry of Biomedical and Nanotechnological Systems / Computational Bioluminescence and Chemiluminescence / Solar-ligth Induced Atmospheric Chemistry. Instituto de Ciencia Molecular, Universitat de València. .
Participations in Conferences
- MOLECULAR BASIS OF THE DNA/RNA DAMAGE BY UV LIGHT, REACTIVE OXYGEN SPECIES AND LOW-ENERGY ELECTRONS. (Invited Conference at the Department Chemie, Physikalische Chemie, Ludwig-Maximilians-Universität München), 22/06/2016. Munich. GERMANY.
- Mechanisms of chemiluminescence and photochemistry without light. (Invited Conference at the 'Theory-Modeling-Simulation SRSMC group, Université de Lorraine-Nancy'), 06/12/2016. Nancy. FRANCE.
- What computational photochemistry can do for you!. (Invited Conference at the 'Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic'), 29/05/2017. Praga. CZECH REPUBLIC.
- Photochemistry, bioluminescence, and MOFs. (Invited Conference at the 'Institute of Computational Science, Universita della Svizzera Italiana'), 02/10/2017. Lugano. SWITZERLAND.
- On the chemiluminescence mechanism of luminol. (Invited Conference at the 'Laboratoire de Modélisation et Simulation Multi Échelle', Université Paris-Est'), 08/02/2019. Champs-sur-Marne, Paris. FRANCE.
- CASPT2 determinations of molar extinction coefficients in condensed phases. (Invited Webinar at the 'Institute of Chemistry - São Paulo (Brazil)'), 11/12/2020. São Paulo. BRAZIL.
Participations in Conferences
- Javier Carmona-García; Antonio Francés-Monerris; Tarek Trabelsi; Carlos A. Cuevas; Alfonso Saiz-Lopez; Joseph S. Francisco; Daniel Roca-Sanjuán (2022). Photochemistry in the Atmospheric Sulfur Cycle: Consequences in Solar Geoengineering. (Poster). Virtual Winter School on Computational Chemistry . FRANCE
- Javier Carmona-García; Antonio Francés-Monerris; Alfonso Saiz-Lopez; Daniel Roca-Sanjuán (2022). Shedding light on the atmospheric cycle of mercury with multiconfigurational quantum chemistry. (Paper). II Symposium on Chemical and Physical Sciences for Young Researchers . Murcia . SPAIN
- L. Cerdán; D. Roca-Sanjuán (2022). GMM-NEA: Reconstruction of Nuclear Ensemble Approach Absorption Spectra using Unsupervised Machine Learning. (Paper). 12th Congress on Electronic Structure: Principles and Applications . Vigo . SPAIN
- M. Navarrete-Miguel; A. Francés-Monerris; D. Roca-Sanjuán (2022). On the decomposition mechanism by photo-oxidation and photoreduction of azetidine derivatives as models of (6-4) photoproduct DNA lesions. (Poster). 12th Congress on Electronic Structure: Principles and Applications . Vigo . SPAIN
- J. Carmona-García; A. Francés-Monerris, A. Saiz-Lopez; D. Roca-Sanjuán (2022). Photoreduction of gaseous oxidized mercury compounds: quantum chemical modelling and environmental implications. (Poster). 12th Congress on Electronic Structure: Principles and Applications . Vigo . SPAIN
- M. Navarrete-Miguel; A. Giussani; D. Roca-Sanjuán (2022). Photoinduced repair mechanism of various oxetane models of (6-4) photoproduct DNA lesions. (Communication). 9th Workshop on Theoretical Chemistry and Computational Modelling . Vigo . SPAIN
- J. Carmona-García; A. Francés Monerris; T. Trabelsi; C. A. Cuevas; A. Saiz-Lopez; J. S. Francisco; D. Roca-Sanjuán (2022). Elucidating the photolytic properties of atmospheric sulfur compounds by means of multiconfigurational quantum chemistry. (Poster). 9th Workshop on Theoretical Chemistry and Computational Modelling . Vigo . SPAIN
- J. Cuéllar-Zuquin; D. Roca-Sanjuán (2022). Chemiexcitation mechanism of the dioxetane derivate of the melanin monomer 5,6-dihydroxyindole-2-carboxylic acid: A quantum-chemistry study. (Poster). 9th Workshop on Theoretical Chemistry and Computational Modelling . Vigo . SPAIN
- P.-H. Chen; J. Carmona-García; L. Schomaker; D. Roca-Sanjuán (2022). Combined QM-ML Approach to Accelerate Photodynamics Simulation with High Robustness. (Poster). 9th Workshop on Theoretical Chemistry and Computational Modelling . Vigo . SPAIN
- J. Carmona-García; A. Francés-Monerris; T. Trabelsi; C. A. Cuevas; A. Saiz-Lopez;J. S. Francisco; D. Roca-Sanjuán (2022). On the effects of sunlight chemistry in stratospheric sulfate aerosol geoengineering. (Paper). XXVIII Reunión Bienal de la Real Sociedad Española de Química (RSEQ) . Granada . SPAIN
Participation in Committees and Representations
- Suplente del Tribunal de la Tesis Doctoral de Rafael García Meseguer. Desarrollo de coordenadas del entorno para el estudio de la catálisis enzimática. 16/01/2017.
- Vocal Suplente del Tribunal de la Tesis Doctoral de Daniel Rivero Fernández. Mechanochemical control of photoinduced molecular processes. 2017.
- Secretario del Tribunal de la Tesis Doctoral de Kirill Zinovjev. Enzymatic reaction coordinates. Methodological developments and applications. 25/05/2017.
- Workshops DNA Damage and Repair. Member of the scientific committee. 01/01/2019.
- Member of the Scientific Advisory Board of the European Society for Photobiology (ESP). European Society for Photobiology. 21/05/2020.
- Vocal del Tribunal de la Tesis Doctoral de Juan Carlos Roldao. Tratamiento Químico-Cuántico de Propiedades y Procesos Fotofísicos en Compuestos Orgánicos para Aplicaciones en Conversión de Energía y Materiales. 09/06/2022.
Projects
- Mecanismo de daño en el ADN por excitación química (). 2022 - 2025. MICINN. . PI: Daniel Roca-Sanjuán.
- Quimioexcitación aplicada a medicina molecular (). 2021. Conselleria D'Empresa, Universitat i Ciencia. Generalitat Valenciana. . PI: Daniel Roca-Sanjuán.
- Quimioexcitación cuántica: mecanismos químicos de enfermedades de origen desconocido (). 2019 - 2021. Fundación BBVA. . PI: Daniel Roca Sanjuán.
- DNA DAMAGE AND REPAIR: CHEMISTRY, BIOLOGY, AND MEDICINE (). 2019. Conselleria D'Empresa, Universitat i Ciencia. Generalitat Valenciana. . PI: Daniel Roca-Sanjuán.
- FOTOFISICA DE SISTEMAS ORGANICOS DE TRANSFERENCIA DE CARGA INNOVADORES (). 2018 - 2021. MICINN. . PI: D. Roca-Sanjuán.
- 'Chemobrionics' (CBrio) CA17120 (). 2018 - 2022. European Cooperation in Science and Technology (COST). . PI: Julian Cartwright.
- Ramón y Cajal (). 2017 - 2022. MICINN. . PI: D. Roca Sanjuán.
- Climate dimension of natural halogens in the Earth system: Past, present, future (CLIMAHAL) (). 2017 - 2022. European Commission. . PI: Alfonso Saiz-Lopez.
- Nanociencia Molecular (). 2016 - 2019. Ministerio de Educación y Ciencia. Consolider-Ingenio2010. . PI: Eugenio Coronado Miralles.
- Fotoquímica y Quimioluminiscencia Computacional de Sistemas Moleculares de Interés Biológico y Nanotecnológico (). 2015 - 2016. MINECO. Ministerio de Economía y Competitividad. . PI: Daniel Roca Sanjuán y Manuela Merchán.
Thesis, minor thesis and research reports
- Pin-Han Chen, (2022). Combined Quantum Mechanics / Machine Learning Approach to Accelerate Photodynamics Simulations with High Robustness. (Master Thesis). ..
- María Juliana Cuéllar Zuquin, (2021). A theoretical study on the chemiexcitation of melanin in the framework of DNA damage. (Master Thesis). ..
- Sara Alunno Rufini, (2021). CHEMILUMINESCENCE MECHANISM OF LUMINOL IN AQUEOUS SOLUTION: A DFT AND CASPT2 APPROACH. (Master Thesis). ..
- Javier Carmona García, (2020). Sunlight excited state chemistry of atmospheric mercury compounds. (Master Thesis). Universitat de València..
- Miriam Navarrete-Miguel, (2019). Theoretical Study on the DNA Photo-damage and Photo-repair Mechanisms. (Master Thesis). Universitat de València..
- Ritam Mansour (mobility program, 3 months), (2019). MECHANISM OF THE CHEMILUMINESCENT REACTION OF NITRIC OXIDE AND OZONE. (Master Thesis). Universitat de València y Université Toulouse III - Paul Sabatier..
- Fernand Louisnard (mobility program, 3 months), (2018). Non-covalent interactions in chemiluminescence and photochemistry in the dark. (Master Thesis). Universitat de València y Université Toulouse III - Paul Sabatier..
- Amara Chrayteh (mobility program, 3 months), (2018). THEORETICAL STUDY OF THE PHOTO-OXIDATION PROCESS OF THYMINE AND GUANINE NUCLEOBASES BY BENZOPHENONE. (Master Thesis). Universitat de València y Université Toulouse III - Paul Sabatier..
- Buse Chaglayan, (2018). Spherical Aromaticity in C8 and B4N4 Cubic Systems. (Master Thesis). Universitat de València y Université Toulouse III - Paul Sabatier..
- Sebastian Sitkiewicz, (2017). Computational Calculation of Nonlinear Optical Properties from First Principles. (Master Thesis). Euskal Herriko Unibersitatea y Universitat de València..
Currricul@'s texts
- Contracted Researcher 'Ramón y Cajal Fellow'. Profesor Titular de Universidad (Associate Professor) Starting date: 27/09/22.
- QCEXVAL group webpage. Quantum Chemistry of the Excited State - Universitat de València (QCEXVAL) group Group leader: Daniel Roca-Sanjuán Group code at the Universitat de València: GIUV2016-277 http://www.uv.es/qcexval.
- . Daniel Roca-Sanjuán is currently working as a 'Profesor Titular de Universidad' (Associate Professor) at the Institut de Ciència Molecular, Universitat de València (Spain). In 2003, he graduated in chemistry at the University of Valencia, where he received his Ph.D. degree in 2009 for his quantum-chemistry studies on DNA photochemistry done in the Quantum Chemistry of the Excited State (QCEXVAL) group of Profs. Manuela Merchán and Luis Serrano-Andrés. In 2010, he moved to the group of Prof. Roland Lindh at the Department of Chemistry-Ångström, Uppsala University (Sweden), with a Marie Curie postdoctoral grant, where he researched on the development and application of quantum-chemical methods with the MOLCAS program to the bioluminescence and chemiluminescence phenomena. He also learnt metadynamics from Dr. M. Parrinello at the Université della Svizzera italiana (Switzerland; 3 months) and Istituto Italiano di Tecnologia (Italy; 6 months). In 2013, he returned to the QCEXVAL group as a postdoctoral 'Juan de la Cierva' fellow. Later (in 2017), he got a 'Ramón y Cajal' fellowship to become a group leader. In 2017, he was also invited researcher at the Université Paris-Est (France; 1 month). He is now leading the group and his current research focuses on computational modelling of photo-induced and chemically-induced processes of interest in bimedicine and atmospheric chemistry. Dr. Roca-Sanjuán is co-author of 99 articles + 1 comment + 5 reviews + 6 proceedings in international peer-reviewed SCI journals (including 3 Nat. Comm., 1 Sci. Adv., 1 Chem. Rev., 1 Proc. Natl. Acad. Sci. U.S.A., 6 J. Am. Chem. Soc., 2 Angew. Chem. Int. Ed., 4 J. Phys. Chem. Lett., 1 Chem. Sci., 13 J. Chem. Theor. Comput. and 4 Chem. Eur. J.; 14/49 % as first/corresponding author; 12 in journals of IF > 10 and 74 in Q1) and 11 book chapters. His contributions have received over 2500 citations and he has an h-index of 35. DRS is principal investigator (PI) in 9 research projects (4 National-MICINN, 1 BBVA, 1 Université Paris-Est Marne-La-Vallée and 3 Local-GV) and has participated in other 5 European, 7 Spanish, 2 Swedish and 3 local (Generalitat Valenciana) projects. He has given 13 invited/plenary talks and 12 invited seminars/conferences and has organized 3 international and 2 national congresses/workshops and contributed with 3 outreach tasks (1 European and 2 local). Regarding his experience in teaching and supervising master and PhD students, DRS participates as local tutor at the Universitat de València in the EM-TCCM master program and the IJD-TCCM doctorate program funded by the European Commission. He has supervised 6 doctoral theses and 20 EM-TCCM master theses (14 local students and 6 from the mobility program), plus 11 Bachelor's Theses. His work has been recognized with the 'Quantum Systems in Chemistry and Physics Promising Scientist Prize' by the international society Centre de Mécanique Ondulatoire Appliquée' (in 2018), the Spanish 'Fundación BBVA' grant (in 2019) and the membership in the international scientific committee of the European Photobiology Society (2020)..
- Top 5 most relevant scientific achievements. M. Vacher, I. Fdez. Galván, B.-W. Ding, S. Schramm, R. Berraud-Pache, P. Naumov, N. Ferré, Y.-J. Liu, I. Navizet, D. Roca-Sanjuán, W. J. Baader, R. Lindh*, 'Chemi-and bioluminescence of cyclic peroxides', Chem. Rev. 2018, 118, 6927 A. Saiz-Lopez*, S. P. Sitkiewicz, D. Roca-Sanjuán, J. M. Oliva-Enrich, J. Z. Dávalos, R. Notario, M. Jiskra, Y. Xu, F. Wang, C. P. Thackray, E. M. Sunderland, D. J. Jacob, O. Travnikov, C. A. Cuevas, A. U. Acuña, D. Rivero, J. M. C. Plane, D. E. Kinnison, J. E. Sonke, 'Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition', Nat. Comm. 2018, 9, 4796 A. Saiz-Lopez*, A. U. Acuña, T. Trabelsi, J. Carmona-García, J. Z. Dávalos, D. Rivero, C. A. Cuevas, D. E. Kinnison, S. P. Sitkiewicz, D. Roca-Sanjuán*, J. S. Francisco*, 'Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process', J. Am. Chem. Soc. 2019, 141, 8698 J. Carmona-García, A. Francés-Monerris, C. A. Cuevas, T. Trabelsi, A. Saiz-Lopez*, J. S. Francisco,* D. Roca-Sanjuán*, 'Photochemisty and non-adiabatic photodynamics of the HOSO radical', J. Am. Chem. Soc. 2021, 143, 10836 A. Francés-Monerris,* J. Carmona-García, T. Trabelsi, A. Saiz-Lopez, J. R. Lyons,* J. S. Francisco,* D. Roca-Sanjuán*, 'Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus', Nat. Comm. 2022, 13, 4425.
- . h-index: 35 Total number of citations (WOS): 2777 Total number of publications (articles+proceedings+book chapters): 122 First author publications: 14 % Corresponding author publications: 49 % Publications in journals with IF > 10: 12 Publications in Q1 journals: 74 Number of Doctoral Theses as supervisor: 6 Number of Master Theses as supervisor: 20 Top 5 most relevant scientific achievements: M. Vacher, I. Fdez. Galván, B.-W. Ding, S. Schramm, R. Berraud-Pache, P. Naumov, N. Ferré, Y.-J. Liu, I. Navizet, D. Roca-Sanjuán, W. J. Baader, R. Lindh*, 'Chemi-and bioluminescence of cyclic peroxides', Chem. Rev. 2018, 118, 6927 A. Saiz-Lopez*, S. P. Sitkiewicz, D. Roca-Sanjuán, J. M. Oliva-Enrich, J. Z. Dávalos, R. Notario, M. Jiskra, Y. Xu, F. Wang, C. P. Thackray, E. M. Sunderland, D. J. Jacob, O. Travnikov, C. A. Cuevas, A. U. Acuña, D. Rivero, J. M. C. Plane, D. E. Kinnison, J. E. Sonke, 'Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition', Nat. Comm. 2018, 9, 4796 A. Saiz-Lopez*, A. U. Acuña, T. Trabelsi, J. Carmona-García, J. Z. Dávalos, D. Rivero, C. A. Cuevas, D. E. Kinnison, S. P. Sitkiewicz, D. Roca-Sanjuán*, J. S. Francisco*, 'Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process', J. Am. Chem. Soc. 2019, 141, 8698 J. Carmona-García, A. Francés-Monerris, C. A. Cuevas, T. Trabelsi, A. Saiz-Lopez*, J. S. Francisco,* D. Roca-Sanjuán*, 'Photochemisty and non-adiabatic photodynamics of the HOSO radical', J. Am. Chem. Soc. 2021, 143, 10836 A. Francés-Monerris,* J. Carmona-García, T. Trabelsi, A. Saiz-Lopez, J. R. Lyons,* J. S. Francisco,* D. Roca-Sanjuán*, 'Photochemical and thermochemical pathways to S2 and polysulfur formation in the atmosphere of Venus', Nat. Comm. 2022, 13, 4425.
- Top 5 most relevant scientific achievements. M. Vacher, I. Fdez. Galván, B.-W. Ding, S. Schramm, R. Berraud-Pache, P. Naumov, N. Ferré, Y.-J. Liu, I. Navizet, D. Roca-Sanjuán, W. J. Baader, R. Lindh*, 'Chemi-and bioluminescence of cyclic peroxides', Chem. Rev. 2018, 118, 6927 A. Saiz-Lopez*, S. P. Sitkiewicz, D. Roca-Sanjuán, J. M. Oliva-Enrich, J. Z. Dávalos, R. Notario, M. Jiskra, Y. Xu, F. Wang, C. P. Thackray, E. M. Sunderland, D. J. Jacob, O. Travnikov, C. A. Cuevas, A. U. Acuña, D. Rivero, J. M. C. Plane, D. E. Kinnison, J. E. Sonke, 'Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition', Nat. Comm. 2018, 9, 4796 A. Saiz-Lopez*, A. U. Acuña, T. Trabelsi, J. Carmona-García, J. Z. Dávalos, D. Rivero, C. A. Cuevas, D. E. Kinnison, S. P. Sitkiewicz, D. Roca-Sanjuán*, J. S. Francisco*, 'Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process', J. Am. Chem. Soc. 2019, 141, 8698 A. Francés-Monerris, J. Carmona-García, U. Acuña, J. Dávalos, C. Cuevas, D. Kinnison, J. Francisco, A. Saiz-Lopez*, D. Roca-Sanjuán*, 'Photodissociation mechanisms of major Hg (II) species in the atmospheric chemical cycle of mercury', Angew. Chem. Int. Ed. 2020, 59, 7605 A. Saiz-Lopez, O. Travnikov, J. E. Sonke, C. P. Thackray, D. J. Jacob, J. Carmona-García, A. Francés-Monerris, D. Roca-Sanjuán, A. U. Acuña, J. Z. Dávalos, C. A. Cuevas, M. Jiskra, F. Wang, J. Bieser, J. M. C. Plane, J. S. Francisco*, 'Photochemistry of oxidized Hg (I) and Hg (II) species suggests missing mercury oxidation in the troposphere', Proc. Natl. Acad. Sci. U. S. A. 2020, 117, 30949.
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