List of QCEXVAL publications in 2013:
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“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) |
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“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 |
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“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 |
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“Tuning the Photophysical Properties of anti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS)2–anti-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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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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