Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents. - Nickolas D. Charistos; Anastasios G. Papadopoulos; Thomas A. Nikopoulos; Alvaro Muñoz-Castro; Michael P. Sigalas (J. Comput. Chem., 2017)

Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations. - Alvaro Muñoz-Castro; Robert Bruce King (J. Comput. Chem., 2017)

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations. - Alvaro Muñoz-Castro; Robert Bruce King (J. Comput. Chem., 2017)

Bonding and 13C-NMR properties of coinage metal tris(ethylene) and tris(norbornene) complexes: Evaluation of the role of relativistic effects from DFT calculations. - Alvaro Muñoz-Castro; H. V. Rasika Dias (J. Comput. Chem., 2022)