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Ivano Tavernelli

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Ivano Tavernelli

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Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes

Core spin-polarization correction in pseudopotential-based electronic structure calculations

Ab initio molecular dynamics simulation of redox reactions of transition metal ions in aqueous solution and proteins

Variational optimization of effective atom centered potentials for molecular properties

Binding of organoruthenium anticancer drugs to DNA

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

QM/MM boundary atoms by variational optimization of analytic pseudopotentials

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

Inclusion of dispersion into DFT by optimization of analytic pseudopotentials

Protein dynamics, thermal stability, and free-energy landscapes: A molecular dynamics investigation