Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics. - Oliver Sala; Hans Peter Lüthi; Antonio Togni; Marcella Iannuzzi; Jürg Hutter (J. Comput. Chem., 2015)

Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations. - Jacopo Sgrignani; Marcella Iannuzzi; Alessandra Magistrato (J. Chem. Inf. Model., 2015)