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Publications

2011

High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
Meana-Pañeda, D. G. Truhlar, A. Fernández-Ramos

The CCSD(T) model with Cholesky decomposition of orbital energy denominators
J. López Cacheiro, T. B. Pedersen, B. Fernández, A. Sánchez de Merás, H. Koch

Development of transition metal-catalyzed cycoladdition reactions leading to polycarbocyclic systems
M. Gulías, F. López, J. L. Mascareñas

Pyrimidine Derivatives as Potent and Selective A3 Adenosine Receptor Antagonists
V.Yaziji, D. Rodríguez, H. Gutiérrez de Terán, A. Coelho, J. Brea, M. I. Loza, X. García-Mera, M. I. Cadavid, O. Caamaño, E.Sotelo

Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction induced electric properties in hydrogen-bonded complexes: A model study
A. Baranowska, B. Fernández, A. J. Sadlej

Highly Selective Insertion of Arynes into a C(sp)–O(sp3) Sigma Bond
K. Z. Łączkowski, D. García, D. Peña, A. Cobas, D. Pérez, E. Guitián

Dielectric properties and magnetostriction of the collinear multiferroic spinel CdV2O4
G. Giovannetti, A. Stroppa, S. Picozzi, D. Baldomir, V. Pardo, S. Blanco- Canosa, F. Rivadulla, S. Jodlauk, D. Niermann, J. Rohrkamp, T. Lorenz, S. Streltsov, D. I. Khomskii, J. Hemberger

Dehydrative Cyclization of Alkynals: Vinylidene Complexes with the Cß Incorporated into Unsaturated Five- or Six-Membered Rings
M. Batuecas, L. Escalante, A. Esteruelas, C. García-Yebra, E. Oñate, C. Saá

Supported p-Toluenesulfonic Acid as a Highly Robust and Eco-Friendly Isocyanide Scavenger
Azuaje, J., Al Maatougui, A., Blanco, J.M., Coelho, A., Sotelo, E.

Direct Surface Plasmon Resonance Immunosensor for in situ Detection of Benzoylecgonine, the Major Cocaine Metabolite
Munoz, E. M.; Lorenzo-Abalde, S.; González-Fernández, A.; Quintela, O.; Lopez-Rivadulla, M.; Riguera, R.