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Publication
Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques that are able to accurately predict spectral properties. In this work, we employ Koopmans-compliant functionals, constructed to enforce piecewise linearity in approximate density functionals, to calculate the structural and electronic properties of DNA and RNA nucleobases. Our results show that not only ionization potentials and electron affinities are accurately predicted with mean absolute errors of
Klaus Kern, Magalí Alejandra Lingenfelder, Fernando Pablo Cometto, Bart Willem Stel, Daniel Eduardo Hurtado Salinas
Vladimir N. Strocov, Marco Vanzini
Andras Kis, Dumitru Dumcenco, Olivier Renault, Dmitrii Unuchek, Hokwon Kim, Nicolas Chevalier