Effect of crowding by Dextrans in enzymatic reactions
Effect of crowding by Dextrans in enzymatic reactions I. Pastor, C. Balcells, L. Pitulice, E. Vilaseca, S. Madurga, A. Isvoran, M. Cascante, F. Biophysical Chemistry, 185 (2013) 8 Effect of […]
Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms
Effect of MgO(100) support on structure and properties of Pd and Pt nanoparticles with 49-155 atoms. S.M. Kozlov, H.A. Aleksandrov, J. Goniakowski, K.M. Neyman. J. Chem. Phys., 139 (2013) 084701, […]
Nanofilm versus Bulk Polymorphism in Wurtzite Materials
Nanofilm versus Bulk Polymorphism in Wurtzite Materials I. Demiroglu and S. T. Bromley Phys. Rev. Lett., 110 (2013) 245501. We find a rich low energy ZnO nanofilm polymorphism with a […]
Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2’-bipyridine)3]2+
Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2’-bipyridine)3]2+. C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer, J. Tatchen, M. Etinski, C. M. Marian […]
CO2 Hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC Catalytst: Production of CO, Methanol, and Methane.
CO2 Hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC Catalytst: Production of CO, Methanol, and Methane. J.A. Rodriguez, J. Evans, L. Feria, A.B. Vidal, P. Liu, K. Nakamura, F. IllasJ. Catal., 307 […]
Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]·+···[TTF]·+ Long, Multicenter Bonds at Room Temperature
Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]·+···[TTF]·+ Long, Multicenter Bonds at Room Temperature M. Fumanal, M. Capdevila-Cortada, J. S. Miller, J. J. Novoa. […]
Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First Row Transition-Metal Complexes
Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First Row Transition-Metal Complexes S Gómez-Coca, E. Cremades, N. Aliaga-Alcaide, E. RuizJ. Am. Chem. Soc. 135 (2013), 7010-7018 This is a […]
A Cartography of the Van der Waals Territory
A Cartography of the Van der Waals Territory S. AlvarezDalton Trans. 42 (2013), 8617-8636. This article has presented a new set of van der Waals radii that shows consistent […]
A Comparison Model Between Density Functional and Wave Function Theories by Means of the Löwdin Partitioning Technique
A Comparison Model Between Density Functional and Wave Function Theories by Means of the Löwdin Partitioning Technique. M. Caballero, I. de P. R. Moreira, J. M. Bofill J. Chem. Phys., […]
Pseudosymmetry Analysis of Molecular Orbitals
Pseudosymmetry Analysis of Molecular Orbitals. D. Casanova, P. Alemany, A. Falceto, A. Carreras, S. Alvarez. J. Comp. Chem., 34 (2013) 1321. Lowest energy σ- and π-type bonding MOs for phenanthrene […]