Gianluca Levi

TL;DR: In this paper, high-resolution C 1s and O 1s core level and valence band XPS spectra have been used to characterize the surface oxides on carbon and provide a better atomistic insight into reactions involved in molecular oxygen adsorption on coals and relations between the nanostructure of solid carbons and the chemistry of oxidation.

TL;DR: These results are compared with multiscale Born-Oppenheimer molecular dynamics simulations and demonstrate how off-resonance excitation can be used to prepare a vibrationally cold excited-state population complemented by a structure-dependent depletion of the ground- state population which subsequently evolves in time, allowing direct tracking of ground-state structural dynamics.

TL;DR: In this article, the structure and dynamics of the lowest lying singlet excited state of the model photocatalyst were investigated by performing potential energy surface calculations and Born-Oppenheimer molecular dynamics simulations in the gas phase and in water.

TL;DR: A method based on a direct optimization approach as well as the maximum overlap method to guide the convergence on a target nth-order saddle point is presented, and the performance is compared with previously proposed SCF strategies.

TL;DR: A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave implementation of densityfunctional theory and a classical potential energy function.