Leonardo Bernasconi

Electronic Structure and Solvation of Copper and Silver Ions:  A Theoretical Picture of a Model Aqueous Redox Reaction

Jochen Blumberger, Leonardo Bernasconi, Ivano Tavernelli et al. · Journal of the American Chemical Society · 2004 · 214 citations · Full text

Engineering, Computational Chemistry, Chemistry +20

Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems

Leonardo Bernasconi, Michiel Sprik, Jürg Hutter · The Journal of Chemical Physics · 2003 · 143 citations · Full text

Thermal Fluctuations, Charge Excitations, Engineering +19

The Role of Equatorial and Axial Ligands in Promoting the Activity of Non‐Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation

Leonardo Bernasconi, Manuel J. Louwerse, Evert Jan Baerends · European Journal of Inorganic Chemistry · 2007 · 114 citations

Engineering, Theoretical Inorganic Chemistry, Feo 2+ +20

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations

Andrés Aguado, Leonardo Bernasconi, Sandro Jahn et al. · Faraday Discussions · 2003 · 88 citations

Engineering, Computational Chemistry, Chemistry +16

Ab Initio Molecular Dynamics Simulations of the S_N1/S_N2 Mechanistic Continuum in Glycosylation Reactions

Yue Fu, Leonardo Bernasconi, Peng Liu · Journal of the American Chemical Society · 2021 · 74 citations · Full text