First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

First-principles calculations of hydrostatic pressure effects on the structural, elastic and thermodynamic properties of cubic monocarbides XC (X = Ti, V, Cr, Nb, Mo, Hf)

First-principles calculations of the structural, elastic and electronic properties of MNxC1−x (M = Ti, Zr, Hf; 0 ≤ x ≤ 1) carbonitrides at ambient and elevated hydrostatic pressure

Modification of the structural and electronic properties of graphene by the benzene molecule adsorption

An ab initio study of the “direct–indirect band gap” transition in Al In1−P alloys

Photophysics of the blue fluorescent protein