Stable complexes of pentavalent uranyl [UO 2 (salan- t Bu 2 )(py)K] n (3), [UO 2 (salan- t Bu
2 )(py)K(18C6)] (4), and [UO 2 (salophen- t Bu 2 )(thf)]K(thf) 2 } n (8) have been synthesized …

Classical molecular dynamics (MD) simulations and quantum chemical density functional
theory (DFT) calculations have been employed in the present study to investigate the solvation …

A comparative density functional study of a new functional (PBE) and of the corresponding
hybrid version (PBE0) has been performed on LnX 3 species (X=F, Cl, Br, I and Ln=La, Gd, Lu…

We present a comparative Density Functional Theory (DFT) study based on two different
implementations of relativistic effects within the Kohn–Sham (KS) approach, to describe the …

Rechargeable lithium ion batteries are an attractive alternative power source for a wide
variety of applications. To optimize their performances, a complete description of the solvation …

The precursor of the metal-insulator transition is studied at ab initio level in linear chains of
equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1× …

We present a full configuration interaction study of Be N (N= 2, 3, 4, 5) linear chains. A
comparative study of the basis-set effect on the reproduction of the energy profile has been …

The addition of methyl radical to mono- and disubstituted alkenes has been studied by a
hybrid Hartree−Fock/density functional method taking into account solvent effects by the …

The quantum chemical study presented here shows various aspects of the bonding of
lanthanide (La 3+, Gd 3+) and actinide (U 3+, Am 3+, Cm 3+) ions with N-heterocyclic ligands (…

The low-energy spectroscopies of Mn(II) and Mn(III) porphyrin (P) complexes were investigated
using complete active space and subsequent perturbative treatment (CASPT2) as well …