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20092026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

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cond-mat.mes-hall2017★ 18 cited

Frontier molecular orbitals of single molecules adsorbed on thin insulating films supported by a metal substrate: A simplified density functional theory approach

Ivan Scivetti, Mats Persson

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating…