Javier Hernández-Rodríguez

• PhD Student at University of Salamanca

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The chal...

An excellent agreement for simulated and measured absorption and emission spectra is found for four donor‐acceptor aromatic molecules (tetraphenylpyrazine, tetraphenylethene, distirylanthracene and hexaphenylsilole) whose derivatives serve as solid state photosensitizers. After comparing several hybrid TDDFT functionals, EOM‐CCSD, and experiments,...

To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation energies and oscillator strengths. Twelve singlet and 12 triplet states are treated using TD-B3LYP-D3/6-31+G** for the electronic structure, and the nuclei...

A new set of six accurate ab initio potential energy surfaces (PESs) is presented for the first three singlet and triplet states of LiH2+ (1,21A', 11A'', 1,23A', and 13A'' states, where four of them are investigated for the first time), which have allowed new detailed studies gaining a global view on this interesting system. These states are releva...