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Ivano Tavernelli

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Ivano Tavernelli

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Study of the Redox Properties of Singlet and Triplet Tris(2,2 '-bipyridine)ruthenium(II) ([Ru(bpy)(3)](2+)) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

Ultrafast nonadiabatic fragmentation dynamics of biomolecules

X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)-Phenanthroline

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

Nonadiabatic Molecular Dynamics Based on Trajectories

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter