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