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 […]
An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis
An algorithm to Locate Optimal Bond Breaking Points on a Potential Energy Surface for Applications in Mechanochemistry and Catalysis J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.J. Chem. […]