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)
“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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