List of QCEXVAL publications in 2016:
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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“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 |
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