Research Highlights

  • Article Covers
  • Coding development
  • Equipment
  • Postdocs & PhDs
  • Publications
  • Research Highlights
  • Technology Transfer

    • 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 […]

    Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations

    Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations H.Prats, L. Álvarez, F. Illas, R.Sayós Journal of Catalysis (2015) (In press) […]

    Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism

    Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism R. Reigada, F. Sagués.J. R. Soc. Interface, 12 (2015) 20150197. Illustration of the entropic linking mechanism that explains the interleaflet […]

    Reaction mechanisms in carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM dynamic simulations

    Reaction mechanisms in carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM dynamic simulations A. Ardèvol, C. RoviraJ. Am. Chem. Soc., 137 (2015) 7528 (Perspective). Editor’s choice & […]

    Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

    Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations L. Coronel, JM, Granadino-Roldán, M. Pinto, MS. Tomas, MD. Pujol, J. Rubio-Martinez. […]