Simone Calvello

Effect of magnetic anisotropy on direct chiral discrimination in paramagnetic NMR spectroscopy

Simone Calvello, Alessandro Soncini

Journal article  |  2020  |  Physical Chemistry Chemical Physics

We present and analyse a complete analytic expression for the generalized shielding polarizability third-rank tensor Φαβγ, whose i..

Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

Ouissam El Bakouri, Veronica Postils, Marc Garcia-Borras, Miquel Duran, Josep M Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Sola

Journal article  |  2018  |  Chemistry - A European Journal

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes

Simone Calvello, Matteo Piccardo, Shashank Vittal Rao, Alessandro Soncini

Journal article  |  2018  |  Journal of Computational Chemistry

Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide(III) complexes

Willem Van den Heuvel, Simone Calvello, Alessandro Soncini

Journal article  |  2016  |  Physical Chemistry Chemical Physics

Room Temperature Chiral Discrimination in Paramagnetic NMR Spectroscopy

Alessandro Soncini, Simone Calvello

Journal article  |  2016  |  Physical Review Letters