QCEXVAL

List if QCEXVAL publications in 2021:

  “Theoretical Study on the Photo-Oxidation and Photoreduction of an Azetidine Derivative as a Model of DNA Repair”
Miriam Navarrete-Miguel, Antonio Francés-Monerris, Miguel A. Miranda, Virginie Lhiaubet-Vallet, Daniel Roca-Sanjuán
Molecules. (2021), 2911
“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”
Ana Borrego-Sánchez, Madjid Zemmouche, Javier Carmona-García, Antonio Francés-Monerris, Pep Mulet, Isabelle Navizet, and Daniel Roca-Sanjuán
J. Chem. Theory Comput. (2021)
“Luminescence in Crystalline Organic Materials: From Molecules to Molecular Solids”
Johannes Gierschner, Junqing Shi, Begoña Milián‐Medina, Daniel Roca‐Sanjuán, Shinto Varghese and SooYoung Park
In: “Advanced Optical Material”. (2021), 2002251

List of QCEXVAL publications in 2020:

Graphical abstract: On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution “On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution” Ana Borrego-Sánchez, Angelo Giussani, Mercedes Rubio and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2020), Vol. 22, 27617 – 27625 Journal cover: Front cover
“A Series of Ultra-Efficient Blue Borane Fluorophores” Jonathan Bould, Kamil Lang, Kaplan Kirakci, Luis Cerdán, Daniel Roca-Sanjuán, Antonio Francés-Monerris, William Clegg, Paul G. Waddell, Marcel Fuciman, Tomáš Polívka and Michael G. S. Londesborough Inorganic Chemistry (2020), Vol. 59, 17058 – 17070
“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
“Regiochemical memory in the adiabatic photolysis of thymine-derived oxetanes. A combined ultrafast spectroscopic and CASSCF/CASPT2 computational study” Alejandro Blasco-Brusola, Miriam Navarrete-Miguel, Angelo Giussani, Daniel Roca-Sanjuán, Ignacio Vayá and Miguel A. Miranda Physical Chemistry Chemical Physics (2020), Vol. 22, 20037 – 20042
“Characterization of the locally excited and charge‐transfer states of the anticancer drug lapatinib by ultrafast spectroscopy and computational studies” Ignacio Vayá, Inmaculada Andreu, Emilio Lence, Concepción González-Bello, M. Consuelo Cuquerella, Miriam Navarrete-Miguel, Daniel Roca-Sanjuán and Miguel A. Miranda Chemistry – A European Journal (2020), Vol. 26, 15922 – 15930
“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 Fuciman and Michael G. S. Londesborough Journal of Materials Chemistry C (2020), Vol. 8, 12806 – 12818
“Photodissociation Mechanisms of Major Mercury (II) Species in the Atmospheric Chemical Cycle of Mercury” Antonio Francés-Monerris, Javier Carmona-García, A. Ulises Acuña, Juan Z. Dávalos, Carlos A. Cuevas, Douglas E. Kinnison, Joseph S. Francisco, Alfonso Saiz-Lopez and Daniel Roca-Sanjuán Angewandte Chemie International Edition (2020), Vol. 59, 7605 – 7610

List of QCEXVAL publications in 2019:

“Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin” Marco Marazzi, Hugo Gattuso, Angelo Giussani, Hong Zhang, Miriam Navarrete-Miguel, Christophe Chipot, Wensheng Cai, Daniel Roca-Sanjuán, François Dehez and Antonio Monari The Journal of Physical Chemistry Letters (2019), Vol. 10, 7133-7140 Go to Volume 10, Issue 22
“Photochromic System among Boron Hydrides: The Hawthorne Rearrangement” Antonio Francés-Monerris, Josef Holub, Daniel Roca-Sanjuán, Drahomír Hnyk, Kamil Lang and Josep M. Oliva-Enrich The Journal of Physical Chemistry Letters (2019), Vol. 10, 6202-6207 Go to Volume 10, Issue 20
image “Hydroxyl radical addition to thymine and cytosine and photochemistry of the adducts at the C6 position” Vicent J. Borràs, Antonio Francés‐Monerris and Daniel Roca‐Sanjuán ChemPhotoChem (2019), Vol. 3, 889-896
“Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen” Michael G. S. 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 and Dušan Lorenc Inorganic Chemistry (2019), Vol. 58, 10248-10259 Go to Volume 58, Issue 15
“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 Go to Volume 141, Issue 22
Graphical abstract: A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters “A Theoretical Analisis of the Structure and Properties of B26H30 Isomers. Consequences to the Laser and Semiconductor Doping Capabilities of Large Borane Cluster” Jan Macháček, Antonio Francés-Monerris, Naiwrit Karmodak, Daniel Roca-Sanjuán, Jindřich Fanfrlík, Michael G. S. Londesborough, Drahommir Hnyk and Eluvathingal D. Jemmis Physical Chemistry Chemical Physics (2019), Vol. 21, 12916-12923
“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” Sebastian P. Sitkiewicz, Daniel Rivero, Josep M. Oliva-Enrich, Alfonso Saiz-Lopez and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2019), Vol. 21, 455-467
image “Molecular Basis of the Chemiluminescence Mechanism of Luminol” Angelo Giussani, Pooria Farahani, Daniel Martínez-Muñoz, Marcus Lundberg, Roland Lindh and Daniel Roca-Sanjuán Chemistry A European Journal (2019), Vol. 25, 5202-5213
Graphical abstract: Inverted energy gap law for the nonradiative decay in fluorescent floppy molecules: larger fluorescence quantum yields for smaller energy gaps “Inverted Energy Gap Law for the Nonradiative Decay in Fluorescent Floppy Molecules: Larger Fluorescence Quantum Yields for Smaller Energy Gaps” Junqing Shi, Maria A. Izquierdo, Sangyoon Oh, Soo Young Park, Begoña Milián-Medina, Daniel Roca-Sanjuán and Johannes Gierschner Organic Chemistry Frontiers (2019), Vol. 6, 1948-1954
Graphical abstract: Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects “Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects” María A. Izquierdo, Junqing Shi, Sangyoon Oh, Soo Young Park, Begoña Milián-Medina, Johannes Gierschner and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2019), Vol. 21, 22429-22439

List of QCEXVAL publications in 2018:

figure6 “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 Travnikov, Carlos A. Cuevas, A. Ulises Acuña, Daniel Rivero, John M. C. Plane, Douglas E. Kinnison and Jeroen E. Sonke Nature Communications (2018), Vol. 9, 1-9 Nature Communications - Wikipedia
 image “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  
  “Chemi- and Bioluminescence of Cyclic Peroxides” 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 and Roland Lindh Chemical Reviews (2018), Vol. 118, 6927-6974  Go to Volume 118, Issue 15
 Graphical abstract: Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides “Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron hydrides” Michael G. S. Londesborough,  Jiří Dolanský,  Tomáš Jelínek, John D. Kennedy, Ivana Císařová, Robert D. Kennedy, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Kamil Lang and William Clegg Dalton Transactions (2018), Vol. 47, 1709-1725  
 Graphical abstract: Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA “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 Tuñón, Marco Marazzi, Elise Dumont and Antonio Monari Chemical Science  (2018), Vol. 9, 7902-7911  

List of QCEXVAL publications in 2017:

“Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetane and 1,2-dioxetanone” Felipe A. Augusto, Antonio Francés-Monerris, Ignacio Fdez. Galván, Daniel Roca-Sanjuán, Erick L. Bastos, Wilhelm J. Baader and Roland Lindh Physical Chemistry Chemical Physics (2017), Vol. 19, 3955-3962
“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
“Solid State Luminescence Enhancement in π-Conjugated Materials: Unraveling the Mechanism beyond the Framework of AIE/AIEE” Junqing Shi, Luis E. Aguilar-Suarez, Seong-Jun Yoon, Shinto Varghese, Carlos Serpa, Soo Young Park, Larry Lüer, Daniel Roca-Sanjuán, Begoña Milián-Medina and Johannes Gierschner The Journal of Physical Chemistry C (2017), Vol. 121, 23166-23183
“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
“Mechanism of the OH Radical Addition to Adenine from Quantum-Chemistry Determinations of Reaction Paths and Spectroscopic Tracking of the Intermediates” Antonio Francés-Monerris, Manuela Merchán and Daniel Roca-Sanjuán The Journal of Organic Chemistry (2017), Vol. 82, 276-288
“Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations” Juan Aranda, Antonio Francés-Monerris, Iñaki Tuñón and Daniel Roca-Sanjuán Journal of Chemical Theory and Computation (2017), Vol. 13, 5089-5096
“Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study” Antonio Francés-Monerris, Ignacio Fdez. Galván, Roland Lindh and Daniel Roca-Sanjuán Theoretical Chemistry Accounts (2017), Vol. 136, 70

List of QCEXVAL publications in 2016

Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2 Javier Segarra-Martí, Antonio Francés-Monerris, Daniel Roca-Sanjuán and Manuela Merchán Molecules (2016), Vol. 21, 1666
“Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere” Sebastian Sitkiewicz, Josep Oliva, Juan Z. Dávalos, Rafael Notario, Alfonso Saiz-Lopez, Diego Ricardo Alcoba, Ofelia B. Oña and Daniel Roca-Sanjuán The Journal of Chemical Physics (2016), Vol. 145, 244304
“Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles” Leandro A. Estrada, Antonio Francés-Monerris, Igor Schapiro, Massimo Olivucci and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2016), Vol. 18, 32786-32795
“From White to Red: Electric‐Field Dependent Chromaticity of Light‐Emitting Electrochemical Cells based on Archetypal Porphyrins” Michael D.. Weber, Judith E. Wittmann, Alexandra Burger, Osman Barış Malcıoğlu, Javier Segarra‐Martí, Andreas Hirsch, Pedro B. Coto, Michel Bockstedte and Rubén D. Costa Advanced Functional Materials (2016), Vol. 26, 6737–6750
Computing the Absorption and Emission Spectra of 5MethylCytidine in Different Solvents: a Test-Case for Different Solvation Models Lara Martinez-Fernandez, Ana Julieta Pepino, Javier Segarra-Martí, Akos Banyasz, Marco Garavelli and Roberto Improta Journal of Chemical Theory and Computation (2016), Vol. 12, 4430-4439
“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 (2016), Vol. 81, 4031-4038
“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 and Marco Garavelli Theoretical Chemistry Accounts (2016), Vol. 135, 121
“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
“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 (2016), Vol. 18, 7829
“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
“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 Accounts (2016), Vol. 135

QCEXVAL publications in 2015

Figure “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 (2015), Vol. 143, 215101 Cover Image
“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 and Rainer Beckert ARKIVOC (2015), Issue 5, 44-59 arkivoc (@arkivoc) | Twitter
Graphical abstract: Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane “Theoretical Study of the Dark Photochemistry of 1,3-Butadiene via the chemiexcitation of Dewar Dioxetane” Pooria Farahani, Marcus Lundberg, Roland Lindh and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2015), Vol. 17, 18653-18664
 “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 Go to Volume 6, Issue 4
Abstract Image “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 (2015), Vol. 119, 2249-2259 Go to Volume 119, Issue 5
image  “A Surface Hopping Algorithm for Non-Adiabatic Minimum Energy Path Calculations” Igor Schapiro, Daniel Roca-Sanjuán, Roland Lindh and Massimo Olivucci Journal of Computational Chemistry (2015), Vol. 36, 312-320

List of QCEXVAL publications in 2014

“A Theoretical Study of the Intramolecular Charge Transfer in 4-(dimethylamino)benzethyne” Javier Segarra-Martí and Pedro B. Coto Physical Chemistry Chemical Physics (2014), Vol. 16, 25642-25648
“Computational Determination of the Dominant Triplet Population Mechanism in Photoexcited Benzophenone” Dumitru-C. Sergentu, Rémi Maurice, Remco W. A. Havenith, Ria Broer and Daniel Roca-Sanjuán Physical Chemistry Chemical Physics (2014), Vol. 16, 25393-25403
“Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations” Javier Segarra-Martí, Daniel Roca-Sanjuán, and Manuela Merchán Entropy (2014), Vol. 16, 4101-4120
“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” Angelo Giussani The Journal of Chemical Theory and Computation (2014), Vol. 10, 3987-3995
“Relaxation Mechanisms of 5-Azacytosine” Angelo Giussani, Manuela Merchán, João P. Gobbo and Antonio C. Borin The Journal of Chemical Theory and Computation (2014), Vol. 10, 3915-3924
  “Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry” Daniel Roca-Sanjuán, Pooria Farahani, Antonio Francés-Monerris and Roland Lindh Luminescence. The Journal of Biological and Chemical Luminescence (2014), Vol. 29, 43 Abstract of the “18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014”, June 23rd – 28th June, 2014, Uppsala, Sweden.
“CASPT2//CASSCF Study of the Ring-Opening Mechanism of Dewar Dioxetane” Pooria Farahani, Marcus Lundberg, Roland Lindh and Daniel Roca-Sanjuán Luminescence. The Journal of Biological and Chemical Luminescence (2014), Vol. 29, 18-19 Abstract of the “18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014”, June 23rd – 28th June, 2014, Uppsala, Sweden.
  “Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone” A. Francés-Monerris, Daniel Roca-Sanjuán, Ignacio Fernández Galván and Roland Lindh Luminescence. The Journal of Biological and Chemical Luminescence (2014), Vol. 29, 67-68 Abstract of the “18th International Symposium on Bioluminescence and Chemiluminescence, ISBC2014”, June 23rd – 28th June, 2014, Uppsala, Sweden.
“A Two-scale Approach to Electron Correlation in Multiconfigurational Perturbation Theory” Pooria Farahani, Daniel Roca-Sanjuán and Francesco Aquilante Journal of Computational Chemistry (2014), Vol. 35, 1609-1617 Article Selected as Journal Cover
 “A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin” Daniel Roca-Sanjuán, Ignacio Fdez. Galván, Angelo Giussani and Roland Lindh Computational and Theoretical Chemistry (2014), Vol. 1040, 230-236
“2-Thiouracil Deactivation Pathways and Triplet States Population” João P. Gobbo and Antonio C. Borin Computational and Theoretical Chemistry (2014), Vol. 1040, 195-201
“Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH· Adduct” Antonio Francés-Monerris, Manuela Merchán and Daniel Roca-Sanjuán Journal of Physical Chemistry B (2014), Vol. 118, 2932-2939 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” Javier Segarra-Martí, Daniel Roca-Sanjuán and Manuela Merchán Computational and Theoretical Chemistry (2014), Vol. 1040-1041, 266-273

List of QCEXVAL publications in 2013

“Computational photochemistry and chemiluminescence of biomolecules” Antonio Francés-Monerris, Manuela Merchán and Daniel Roca-Sanjuán In: European Photochemistry Association Newsletters, Vol. 85, 25-30 (2013)
“On the Population of Triplet Excited States of 6-Aza-2-Thiothymine” João P. Gobbo and Antonio C. Borin The Journal of Physical Chemistry A (2013), Vol. 117, 5589-5596
“Revisiting the Non-Adiabatic Process in 1,2-Dioxetane” Pooria Farahani, Daniel Roca-Sanjuán, Felipe Zapata and Roland Lindh The Journal of Chemical Theory and Computation (2013), Vol. 9, 5404-5411
“Ketorolac beats Ketoprofen: lower photodecarboxylation, photohemolysis and phototoxicity” Christopher D. McTiernan, Chiara Fasciani, María González-Béjar, Daniel Roca-Sanjuán, Emilio I. Alarcón and Jose C. Netto-Ferreira Medical Chemistry Communications (2013), Vol. 4, 1619-1622
“Tuning the Photophysical Properties of anti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS)2anti-B18H20 Vicenta Sauri, Josep M. Oliva, Drahomír Hnyk, Jonathan Bould, Jakub Braborec, Manuela Merchán, Pavel Kubát, I. Císarová, Kamil Lang and Michael G. S. Londesborough Inorganic Chemistry (2013), Vol. 52, 9266-9274
“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” Antonio Francés-Monerris, Manuela Merchán and Daniel Roca-Sanjuán The Journal of Chemical Physics (2013), Vol. 139, 071101
“Toward an Understanding of the Hydrogenation Reaction of MO2 gas phase clusters (M = Ti, Zr, and Hf)” Patricio González-Navarrete, Mónica Calatayud, Juan Andrés, Fernando Ruipérez and Daniel Roca-Sanjuán The Journal of Physical Chemistry A (2013), Vol. 117, 5354-5364
“Investigations on the synthesis and chemiluminescence of novel 2-coumaranones” Stefan Schramm, Dieter Weiβ, Isabelle Navizet, Daniel Roca-Sanjuán, Herbert Brandl, Rrainer Beckert and Helmar Görls ARKIVOC (2013), Issue 3, 174-188
“Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?” Isabelle Navizet, Daniel Roca-Sanjuán, Ling Yue, Ya-J. Liu, Nicolás Ferré and Roland Lindh Photochemistry and Photobiology (2013), Vol. 89, 319-325
“Towards the Understanding at the Molecular Level of the Structured-Water Absorption and Fluorescence Spectra: A Fingerprint of π-Stacked Water” Javier Segarra-Martí, Pedro B. Coto, Mercedes Rubio, Daniel Roca-Sanjuán and Manuela Merchán Molecular Physics (2013), Vol. 111, 1308-1315
“Combined Theoretical and Experimental Study of the Photophysics of Asulam” Angelo Giussani, Rosendo Pou-Amérigo, Luis Serrano-Andrés, Antonio Freire-Corbacho, Cristina Martínez-García, Ma Isabel Fernández P., Mohamed Sarakha, Moisés Canle L. and J. Arturo Santaballa The Journal of Physical Chemistry A (2013), Vol. 117, 2125-2137
“Photoinduced Formation Mechanism of the Thymine-Thymine (6-4) Adduct” Angelo Giussani, Luis Serrano-Andrés, Manuela Merchán, Daniel Roca-Sanjuán and Marco Garavelli The Journal of Physical Chemistry B (2013), Vol. 117, 1999-2004
“Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism” Vicenta Sauri, João P. Gobbo, Juan J. Serrano-Pérez, Marcus Lundberg, Pedro B. Coto, Luis Serrano-Andrés, Antonio C. Borin, Roland Lindh, Manuela Merchán and Daniel Roca-Sanjuán The Journal of Chemical Theory and Computation (2013), Vol. 9, 481-496
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QCEXVAL publications in 2012

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