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physics.chem-ph2020★ 33 cited
Relativistic correction scheme for core-level binding energies from
Levi Keller, Volker Blum, Patrick Rinke +1
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the approximation, which does…
physics.chem-ph2012★ 37 cited
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
Mariana Rossi, Volker Blum, Matthias Scheffler
Helices are a key folding motif in protein structure. The question which factors determine helix stability for a given polypeptide or protein is an ongoing challenge. Here we use v…