Light induces non-equilibrium time evolving molecular phenomena. The computational
modeling of photo-induced processes in large systems, embedded in complex environments …

We present a novel time-resolved vibrational analysis for studying photoinduced nuclear
relaxation. Generalized modes velocities are defined from ab initio molecular dynamics and …

Extensive benchmarks of exchange-correlation functionals on real X-ray resolved
nanoclusters have been carried out and reported here for the first time. The systems …

In this work, excited state ab initio molecular dynamics together with a time resolved
vibrational analysis is employed to shed light on the vibrational photoinduced dynamics of a …

A new tractable linear electronic transition dipole moment time correlation function
(ETDMTCF) that accurately accounts for electronic dephasing, asymmetry, and width of 1 …

The effect of silver doping on the electronic properties and photoluminescence of a class of
structurally similar Ag n Au25–n 2+ nanoclusters (0≤ n≤ 13) has been investigated here by …

Acetonitrile, a polar molecule that cannot form hydrogen bonds on its own, interacts with
solvent molecules mainly through the lone pair of its nitrogen atom and the π electrons of its …

In this work, we simulate the excited state proton transfer (ESPT) reaction involving the
pyranine photoacid and an acetate molecule as proton acceptor, connected by a bridge …

We have carried out “first-principles” Born–Oppenheimer molecular dynamics (BOMD)
simulations of the phosphate ions H2PO4–and HPO42–in liquid water and have calculated …

The surface-enhanced Raman scattering (SERS) spectra of piperidine adsorbed on
silver/chloride colloids were studied by a combined density functional theory (DFT)/time …