Counting electrons on supported nanoparticles
Counting electrons on supported nanoparticles Y. Lykhach, S. M. Kozlov, T. Skála, A. Tovt, V. Stetsovych, N. Tsud, F. Dvořák, V. Johánek, A. Neitzel, J. Mysliveček, S. Fabris, V. Matolín, […]
Localization versus delocalization in chiral single component conductors of gold bis(dithiolene) complexes
Localization versus delocalization in chiral single component conductors of gold bis(dithiolene) complexes D.G. Branzea, F. Pop, P. Auban-Senzier, R. Cleŕac, P.Alemany, E. Canadell, N. Avarvari. J. Am. Chem. Soc., 138 […]
nder what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation
Under what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation S. T. Bromley, J. C. Gómez Martín, J. M. C. Plane. Phys. Chem. Chem. Phys., 18 (2016) 26913. […]
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 […]