4 papers
Multistate Coupled Diabatic Neural Network potential for the quantum non-adiabatic Photofragmentation of CH
Pablo del Mazo-Sevillano, Susana Gomez-Carrasco, Alfredo Aguado +1
Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states…
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…
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…
Investigating the electronic properties and structural features of MgH and of MgH anions
L. González-Sánchez, S. Gómez-Carrasco, A. M. Santadaría +2
In the present paper we analyze in detail several properties of the MgH anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to es…