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Leonardo Bernasconi | doi.page

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Leonardo Bernasconi

University of Pittsburgh(US)Computing Center(RU)

Publications by Year

Research Areas

Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Metal-Catalyzed Oxygenation Mechanisms, Magnetism in coordination complexes, Photochemistry and Electron Transfer Studies

Most-Cited Works

→ Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction(2004)215 cited
→ Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems(2003)143 cited
→ The Role of Equatorial and Axial Ligands in Promoting the Activity of Non‐Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation(2007)114 cited
→ Multipoles and interaction potentials in ionic materials from planewave-DFT calculations(2003)88 cited
→ Ab Initio Molecular Dynamics Simulations of the S_N1/S_N2 Mechanistic Continuum in Glycosylation Reactions(2021)75 cited
→ Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO(2003)69 cited

→ The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2+(2008)

67 cited

→ Linking electronic and molecular structure: insight into aqueous chloride solvation(2013)58 cited

→ Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems(2004)58 cited

→ First-principles optical response of semiconductors and oxide materials(2011)57 cited