K. Doll

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Roberto Dovesi, Roberto Orlando, Marco De La Pierre, 2011, J. Comput. Chem..

Calculation of the work function with a local basis set

K. Doll, 2006 .

Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn3O4. A quantum mechanical simulation of their IR and Raman spectra

K. Doll, K. Doll, T. Manoubi, 2016 .