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Journal of the American Chemical Society|September 17, 2004
Nuclear quantum effects and hydrogen bonding in liquidsSimone Raugei, Michael L KleinChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 13, 2004
On the quantum nature of an excess proton in liquid hydrogen fluorideSimone Raugei, Michael L KleinThe Journal of Physical Chemistry. B|March 24, 2006
Relative pKa values from first-principles molecular dynamics: the case of histidine deprotonationIvaylo Ivanov, Bin Chen, Simone Raugei, et al.Biophysical Chemistry|June 2, 2006
Polarization effects and charge transfer in the KcsA potassium channelDenis Bucher, Simone Raugei, Leonardo Guidoni, et al.The Journal of Physical Chemistry. B|February 24, 2006
Structure and function of vanadium haloperoxidasesSimone Raugei, Paolo CarloniJournal of the American Chemical Society|December 2, 2004
A proficient enzyme: insights on the mechanism of orotidine monophosphate decarboxylase from computer simulationsSimone Raugei, Michele Cascella, Paolo CarloniJournal of Chemical Theory and Computation|September 21, 2021
Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4], q = -2, -1, +2, +3Demeter Tzeli, Simone Raugei, Sotiris S XantheasBiophysical Journal|February 25, 2021
Atomistic insight on structure and dynamics of spinach acyl carrier protein with substrate lengthMarcel D Baer, John Shanklin, Simone RaugeiInorganic Chemistry|February 14, 2006
Structure and bonding in monomeric iron(III) complexes with terminal oxo and hydroxo ligandsJosè Gracia Budrìa, Simone Raugei, Luigi CavalloJournal of Chemical Theory and Computation|November 28, 2015
Ab Initio Raman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-LactamaseAndrea Miani, Marion Skalweit Helfand, Simone RaugeiPageof 45