Hydrogen bonding and metallophilic attractions are studied in the model systems: [(AuNH3Cl)(2)], [(AuNH(CH3)(2)Cl)(2)], [{Au-2(mu-SH)(PH2O)(PH2OH}(2)], [(CuNH3Cl)(2)], and [{Cu(NH3)Cl}(4)] at the Hartree-Fock (HF) and ...

Background: The structure of weakly bound and unbound nuclei close to particle drip lines is one of the major science drivers of nuclear physics. A comprehensive understanding of these systems goes beyond the traditional ...

We studied the attraction between [Pt(PH3)(3)] and Tl(I) in the [Pt(PH3)(3)]-Tl+ complex using ab initio methodology. We found that the changes around the equilibrium distance Pt-Tl and in the interaction energies are ...

This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into ...

We have carried out an ab initio study designed to shed some light on the aurophilic attractions between Au(I) and Au(III) in the [PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (where R = -H, -CH3; L = -H, -CH3) model. Calculations ...

We report interparticle interactions effects on the magnetic structure of the surface region in Fe(3)O(4) nanoparticles. For that, we have studied a desirable system composed by Fe(3)O(4) nanoparticles with (d) = 9.3 nm ...

Model compounds are used to study the metallophilic attraction between gold and copper atoms. Ab initio calculations on dimers and tetramers in different distributions of the simplified units are analyzed. An attraction ...