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Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

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Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

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First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)

Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

Band offsets at the Ge/GeO2 interface through hybrid density functionals

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

Jahn-Teller distortion and electronic structure of LiMn2O4

Density functional theory study of Ir atom deposited on gamma-Al2O3 (001) surface

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Li-related defects in ZnO : hybrid functional calculations

First-principles study of defects at the SiC/SiO2 interface through hybrid functionals