26 citations · 64 across the 5 of their papers we have counts for
5 papers
Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles
Javier Hernández-Rodríguez, Alberto Martín Santa Daría, Susana Gómez-Carrasco +1
Tetraphenylpyrazine (TPP) and 2,3,4,5-tetraphenyl-1H-pyrrole (TePP) are closely related heterocycles bearing four phenyl substituents, whose structural similarity makes them a usef…
Photofragmentation of cyclobutanone at 200 nm: TD-DFT vs CASSCF electron diffraction
Alberto Martín Santa Daría, Javier Hernández-Rodríguez, Lea M. Ibele +1
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…
Coronene: a model for ultrafast dynamics in graphene nanoflakes and PAHs
Alberto Martín Santa Daría, Lola González-Sánchez, Sandra Gómez
Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcorone…
High-dimensional neural network potentials for accurate vibrational frequencies: The formic acid dimer benchmark
Dilshana Shanavas Rasheeda, Alberto Martín Santa Daría, Benjamin Schröder +2
In recent years, machine learning potentials (MLP) for atomistic simulations have attracted a lot of attention in chemistry and materials science. Many new approaches have been dev…
Exact quantum dynamics developments for floppy molecular systems and complexes
Edit Mátyus, Alberto Martín Santa Daría, Gustavo Avila
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy tran…