3 citations · 5 across the 3 of their papers we have counts for
3 papers
Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics
María Mallo, Susana Gómez-Carrasco, Sandra Gómez
We explore the trans-cis photoisomerisation process in a representative retinal protonated Schiff base known as trans-PSB3, employing the quantum dynamics method direct dynamics va…
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…
Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene?
Sandra Gómez, Nadja Singer, Leticia González +1
In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmet…