Modeling properties of molecules with open d-shells using density functional theory

By means of selective chemical substitutions on each bridge, we have designed PATFIA- like models which, if one can experimentally synthesize them, would exhibit either a

The single parameter scaling theory [8], successfully used for the standard 3D Anderson model [9, 10], can be applied to analyze our experimental and numerical data, and especially

Les résultats obtenus lors de l’utilisation du Pd(II) comme catalyseur pour la réaction d’hétérocyclisation réductive de la 2’-nitrochalcone, montrent qu’on obtient

Nous avons traité certaines questions mathématiques autour du théorème de Hohenberg-Kohn, analysé les propriétés de l'application des potentiels vers les densités des

a function of film thickness depends critically on the strength of the interface coupling constant. For antiferromagnetic coupling we calculate the spin wave excitation

Multicomponent Density Functional Theory (MDFT) is a promising methodology to incorporate nuclear quantum effects, such as zero-point energy or tunneling, or to simulate other types

to barium meta- phosphate increased chemical resistance of glass but they also made crystalliza- tion easier thus influencing diminution of the vitreous state region. were far

— On a effectué des calculs self-consistents et relativistes de la structure de bande pour les phases cubiques à face centrée du lanthane, du cérium et du thorium à l'aide de