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Ivano Tavernelli

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Ivano Tavernelli

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In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

Two Misfolding Routes for the Prion Protein around pH 4.5

The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory