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    • Formation of long, multicenter π-[TCNE]22- dimers in solution: solvation and stability assessed through molecular dynamics simulations

    Formation of long, multicenter π-[TCNE]22- dimers in solution: solvation and stability assessed through molecular dynamics simulations M. Capdevila-Cortada, J. Ribas-Ariño, A. Chaumont, G. Wipff, J. J. Novoa. Chem. Eur. J., […]

    First-principles study of structural, elastic and electronic properties of α-, β- and γ -graphyne

    First-principles study of structural, elastic and electronic properties of α-, β- and γ -graphyne   A. Ruiz-Puigdollers, P. Gamallo. Carbon 96 (2016) 879. Band structure and total density of states […]

    From widely accepted concepts in coordination chemistry to inverted ligand fields

    From widely accepted concepts in coordination chemistry to inverted ligand fields R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, T. Zeng, G. Manca. Chem. Rev., 116 (2016) […]

    Transition metal carbides as novel materials for CO2 capture, storage, and activation

    Transition metal carbides as novel materials for CO2 capture, storage, and activation C. Kunkel, F. Viñes, F. Illas. Energy Environ. Sci., 9 (2016) 141. CO2 is able to adsorb and […]

    Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters

    Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters   J. Poater, M. Solà, C. Viñas, F. Teixidor. Chem. Eur. J., 22 (2016) 7437. A direct connection is established […]

    Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture

    Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture   G. Albareda, A. Abedi, I. Tavernelli, and A. Rubio. Phys. Rev. A., 94 (2016) 062511. It […]

    Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmentry-based approaches

    Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmentry-based approaches D. Reta, I. de P.R. Moreira, F. Illas. J. Chem. Theory […]

    A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation

    A molecular dynamics study of the evolution from the formation of the C6F6–(H2O)n small aggregates to the C6F6 solvation M. Albertí, A. Amat, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, F. […]

    Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N.

    Photodissociation dynamics of homonuclear diatomic molecules in helium nanodroplets. The case of Cl2@(4He)N. A. Vilà, M. González, R. Mayol.J. Chem. Theory Comput., 11 (2015) 899. Snapshot showing the helium density […]

    Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces.

    Morphology Effects in Photoactive ZnO Nanostructures: Photooxidative Activity of Polar Surfaces. A. Iglesias-Juez, F. Viñes, O. Lamiel-Garcia, M. Fernández-García, F. Illas. J. Mater. Chem. A 3 (2015) 8782. ZnO nanostructures […]