Ab initio determination of mechanical and magnetic properties of the hexagonal C14...
Multiconfigurational quantum chemical approach to supramolecular chemistry using m...
Phase diagram of the ternary Pb-Bi-Po(lead-bismuth-polonium) system using ab-initi...
Computational and theoretical developments based on ab initio methods and the Dens...
Ab initio evolutionary crystal structure prediction of transition metal tellurides...
Thermodynamic modelling of the quaternary systems Fe-Cr-Mo-C and Ni-Nb-Si-C
Ab initio study of the effects of ligands on the atomic structure, electronic stab...