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. - Marco De La Pierre; Roberto Orlando; Lorenzo Maschio; Klaus Doll; Piero Ugliengo; Roberto Dovesi (J. Comput. Chem., 2011)

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. - Fabien Pascale; Klaus Doll; Francesco Silvio Gentile; Roberto Dovesi (J. Comput. Chem., 2023)

Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. - Fabien Pascale; Saber Gueddida; Klaus Doll; Roberto Dovesi (J. Comput. Chem., 2024)

The Structural, Electronic and Vibrational Properties of LaCrO 3 $$ {}_3 $$ . A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid Functional. - Khaled E. El-Kelany; Alexander Platonenko; Klaus Doll; Roberto Dovesi (J. Comput. Chem., 2025)