List of QCEXVAL publications in 2010
- “On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F”
A. Avramopoulos, L. Serrano-Andr�s, J. Li, and G. Papadopoulos
Journal of Chemical Theory and Computation, 6, 3365-3372 (2010) - “MOLCAS 7: The Next Generation” .
F. Aquilante, L. De Vico, N. Ferr�, G. Ghigo, P-.A. Malmqvist, T. Pedersen, M. Pitonak, M. Reiher, B. O. Roos, L. Serrano-Andr�s, M. Urban, V. Veryazov, and R. Lindh,
Journal of Computational Chemistry, 31, 224-247 (2010)
Article Selected as Journal Cover - “Modeling Hole Transfer in DNA. II. Molecular Basis of Charge Transport in the DNA Chain”
D. Roca-Sanju�n, G. Olaso-Gonz�lez, P. B. Coto, M. Merch�n, and L. Serrano-Andr�s
Theoretical Chemistry Accounts, 126, 177-183 (2010) - “Electron Capture Activation of the Disulfide Bond. The Role of Asymmetry and Electronegativity”
J. A. G�mez, M. Y��ez, and L. Serrano-Andr�s
Physical Chemistry Chemical Physics, 12, 1042-1050 (2010) - “Ultrafast Decay of the Excited Singlet States of Thioxanthone by Internal Conversion and Intersystem Crossing”
G. Angulo, J. Grilj, E. Vauthey, L. Serrano-Andr�s, O. Rubio-Pons, and P. Jacques
ChemPhysChem, 11, 480-488 (2010) - “Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies”
J. Bostr�m, M. G. Delcey, F. Aquilante, L. Serrano-Andr�s, T. B. Pedersen, and R. Lindh
Journal of Chemical Theory and Computation,6, 747-754 (2010) - “Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study”.
V. Ludwig, Z. M. Da Costa, M. S. Do Amaral, A. C. Borin, S. Canuto, and L. Serrano-Andr�s,
Chemical Physics Letters, 492, 164-169 (2010) - “Singlet-Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces”.
R. Gonz�lez-Luque, T. Climent, I. Gonz�lez-Ram�rez, M. Merch�n, and L. Serrano-Andr�s,
Journal of Chemical Theory and Computation, 6, 2103-2114 (2010) - “Cyclobutane Pyrimidine Photodimerization of DNA/RNA Nucleobases in the Triplet State”.
T. Climent, I. Gonz�lez-Ram�rez, R. Gonz�lez-Luque, M. Merch�n, and L. Serrano-Andr�s,
The Journal of Physical Chemistry Letters, 1, 2072-2076 (2010) - “Thioxanthone: On the Shape of the First Absorption Band”.
V. Rai-Constapel, M. Kleinschmidt, S. Salzmann, L. Serrano-Andr�s, and C. M. Marian,
Physical Chemistry Chemical Physics, 12, 9320-9327 (2010) - “Asymmetry and Non-Adiabaticity in Fragmentation of Disulfide Bonds upon Electron Capture”.
J. A. G�mez, L. Serrano-Andr�s, and M. Y��ez
ChemPhysChem, 11, 2530-2538 (2010) - “Energy Landscapes in Diexo and Endo,Exo Isomers Derived from Li2B12H12“.
J. M. Oliva, A. Fernández-Barbero, L. Serrano-Andrés, M. Canle-L., J. A. Santaballa, and M. I. Fernández
Chemical Physics Letters, 497, 172-177 (2010) - “Theoretical Investigations of the IR Spectroscopy of Ni (C2S2H2)2. A Case Study of the P_VMWCI2 Algorithm Including Anharmonic Effects”.
D. Bégué, P. Labéguerie, D. Y. Zhang-Negrerie, A. Avramopoulos, L. Serrano-Andrés, and M. Papadopoulos
Physical Chemistry Chemical Physics, 12, 13746-13751 (2010)