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Si 2p core-level shifts in small molecules: A first principles study

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Si 2p core-level shifts in small molecules: A first principles study

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Density-functional theory study of Au, Ag and Cu defects in germanium

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Atom-centered potentials for describing London dispersion forces in density functional theory

Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

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Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach

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First-principles codes for computational crystallography in the Quantum-ESPRESSO package

Atom centered potentials for the description and the design of chemical compounds within density functional theory