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