Theoretical studies on the electronic properties and the chemical bonding of transition metal complexes using dft and ligand field theory

PERTURBATION THEORY ANALYSIS OF LMCT Our benchmark near-FCI wave functions and energies in the 6- 31G basis set reveal that the ground state is more correlated than the excited

We describe athermal packings and their observed geometric phase transitions using equilibrium statistical mechanics and develop a fully microscopic, mean-field theory of the

In 2008-2009, 2009-2010, and 2010-2011, at the University Pierre and Marie Curie-Paris 6, in the first year of the bachelor’s degree, a mixed assessment, including a first part

In order to study the first contribution, we present results for a simple single atom cluster with two specific local environments : one which simulates a disordered compact

The pre-edge absorption resonance in Gd L 3 edge high-energy resolution X-ray ab- sorption near edge structure spectra (HR-XANES) is explained as arising from 2p 3/2 → 4f /5d

At zero temperature, with increasing value of the ratio of the interaction between electrons U to the bandwidth W, we obtain successively a non magnetic metal, an

The density of states (DOS) of the lowest bands, with energy in the range from 15 to 18 eV in the three compounds, is mainly composed of N 2s states. There is a gap of about 5

L’augmentation du courant a pour effet d’augmenter l’orbite de giration des vortex dans chacun des piliers, augmentant ainsi l’amplitude du champ dipolaire ressenti par le