List of QCEXVAL publications in 2012
- “Calculation of Excited States: Molecular Photophysics and Photochemistry on Display”
L. Serrano-Andr�s and J. J. Serrano-P�rez
In: “Handbook of Computational Chemistry”
Springer-Verlag, Berlin, Heidelberg, pp. 483-560 (2012) - “On the Photophysics and Photochemistry of the Water Dimer”
J. Segarra-Mart�, D. Roca-Sanju�n, M. Merch�n, and R. Lindh
The Journal of Chemical Physics, 137, 244309 (2012) - “On the N1�H and N3�H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study”
I. Gonz�lez-Ram�rez, J. Segarra-Mart�, L. Serrano-Andr�s, M. Merch�n, M. Rubio, and D. Roca-Sanju�n
The Journal of Chemical Theory and Computation, 8, 2769-2776 (2012) - “Ab initio determination of the ionization potentials of water clusters (H2O)(n) (n=2-6)”
J. Segarra-Mart�, M. Merch�n, and D. Roca-Sanju�n
The Journal of Chemical Physics, 136, 244306 (2012) - “Progress and Challenges in the Calculation of Electronic Excited States”
L. Gonz�lez, D. Escudero, and L. Serrano-Andr�s
ChemPhysChem, 13, 28-51 (2012) - “On the Deactivation Mechanisms of Adenine�Thymine Base Pair”
J. P. Gobbo, V. Sauri, D. Roca-Sanju�n, L. Serrano-Andr�s, M. Merch�n, and A. C. Borin
The Journal of Physical Chemistry B, 116, 4089-4097 (2012) - “Distinct Photophysics of the Isomers of B18H22 Explained”
M. G. S. Londesborough, D. Hnyk, J. Bould, L. Serrano-Andr�s, V. Sauri, J. M. Oliva, P. Kub�t, T. Pol�vka, and K. Lang
Inorganic Chemistry, 51, 1471-1479 (2012)