The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …

Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …

A primary means to generate hydrated electrons in laboratory experiments is excitation to
the charge-transfer-to-solvent (CTTS) state of a solute such as I–(aq), but this initial step in …

Computational studies of ultrafast photoinduced processes give valuable insights into the
photochemical mechanisms of a broad range of compounds. In order to accurately …

Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a
condensed phase is essential to predict the outcome and improve the efficiency of …

Perusing the non-radiative processes requires a reliable prediction of non-adiabatic
couplings (NACs) describing the interaction of two Born–Oppenheimer surfaces. In this …

We synthesized arsenic analogs of a tridentate PPP ligand, bis [2‐(diphenylphosphino)
phenyl] phenylphosphine, achieving yields of 40% to 71%. Additionally, we prepared copper …

La ricerca verterà sull'applicazione di metodi ab initio, utilizzando la suite Quantum
Espresso a livello DFT, per simulare proprietà di interesse per i materiali quantistici, nello …

Nonadiabatic molecular dynamics (NA-MD) enables direct insight into processes taking
place after photoexcitation by elucidating mechanistic details at the atomic scale, explaining …