ICMol

Farahani, P; Roca-Sanjuán, D; Aquilante, F
"A Two-Scale Approach to Electron Correlation in Multiconfigurational Perturbation Theory"
J. Comput. Chem. 35 2014 | 10.1002/jcc.23666

Francés-Monerris, A; Merchán, M; Roca-Sanjuán, D
"Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH• Adduct"
J. Phys. Chem. B 118 2014 | 10.1021/jp412347k

Francés-Monerris, A; Roca-Sanjuán, D; Galván, IF; Lindh, R
"Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone"
Luminescence 29 2014

Lindh, R; Farahani, P; Roca-Sanjuán, D; Zapata, F
"Non-adiabatic process in 1,2-dioxetane"
Abstr. Pap. Am. Chem. Soc. 247 2014

Roca-Sanjuán, D; Farahani, P; Francés-Monerris, A; Lindh, R
"Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry"
Luminescence 29 2014

Roca-Sanjuán, D; Galván, IF; Giussani, A; Lindh, R
"A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin"
Comput. Theor. Chem. 1040 2014 | 10.1016/j.comptc.2014.03.029

Segarra-Martí, J; Roca-Sanjuán, D; Merchán, M
"On the hexagonal ice-like model of structured water: Theoretical analysis of the low-lying excited states"
Comput. Theor. Chem. 1040 2014 | 10.1016/j.comptc.2014.02.012

Segarra-Martí, J; Roca-Sanjuán, D; Merchán, M
"Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations"
Entropy 16 2014 | 10.3390/e16074101

Sergentu, DC; Maurice, R; Havenith, RWA; Broer, R; Roca-Sanjuán, D
"Computational determination of the dominant triplet population mechanism in photoexcited benzophenone"
Phys. Chem. Chem. Phys. 16 2014 | 10.1039/c4cp03277b

Total: 9

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