Research Highlights

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    • Bioengineering a Single-Protein Junction

    Bioengineering a Single-Protein Junction M. P. Ruiz, A. C. Aragonès, N. Camarero, J. G. Vilhena, M. Ortega, L. A. Zotti, R.Pérez, J. C. Cuevas, P. Gorostiza, I. Díez-Pérez.J. Am. Chem. […]

    Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase

    Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase P. Gomez-Gutierrez, J. Rubio-Martinez, J. J. Perez.J. Chem. Inf. Model., 57 (2017) 2566. Searching binding pockets using molecular dynamics. […]

    Zn-Zn double bonds, a theoretical study

    Zn-Zn double bonds, a theoretical study J. Echeverría, A. Falceto, S. Alvarez.Angew. Chem. Int. Ed., 56 (2017) 10151. Non-existent Zn-Zn double bonds computationally predicted.   While double bonds are known […]

    Existence of multi-radical and closed-shell semiconducting states in postgraphene organic Dirac materials

    Existence of multi-radical and closed-shell semiconducting states in postgraphene organic Dirac materials I. Alcón, F. Viñes, I. de P. R. Moreira, S. T. Bromley.Nature Commun., 8 (2017) 1957. The lack […]

    Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles

    Oxide-based nanomaterials for fuel cell catalysis: The interplay between supported Pt atoms and particles Y. Lykhach, A. Bruix, S. Fabris, V. Potin, I. Matolínová, V. Matolín, J. Libuda, K. M.Neyman.Catal. […]

    The photophysics of naphthalene dimers controlled by sulfur bridge oxidation

    The photophysics of naphthalene dimers controlled by sulfur bridge oxidation C. Climent, M. Barbatti, M. O. Wolf, C. J. Bardeen, D. Casanova.Chem. Sci. 8 (2017) 4941-4950. Schematic Jablonski diagram of […]

    When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations

    When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1–6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations O. Lamiel-Garcia, K. C. Ko, […]

    Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material

    Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material M. Fumanal, J. J. Novoa, J. Ribas-Ariño.Chem. Eur. J., 23 (2017) 7772. One of the most remarkable bistable materials reported […]

    Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes

    Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes H. Prats, D. Bahamón, G. Alonso, X. Giménez, P. Gamallo, R. Sayós.J. CO2 Util., 19 […]

    Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems

    Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems C. Sousa, A. Domingo, C. de Graaf.Chem. Eur. J., 23 (2017) 1. Inclusion of second-order spin-orbit […]