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 |
|
 |
“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 |
 |
 |
“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 |
|