42 citations · 56 across the 6 of their papers we have counts for
6 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…
Spin-orbit transitions in the N() + H NH(, )+ H() reaction, using adiabatic and mixed quantum-adiabatic statistical approaches
Susana Gomez-Carrasco, Daniel Felix-Gonzalez, Alfredo Aguado +1
The cross section and rate constants for the title reaction are calculated for all the spin-orbit states of N() using two statistical approaches, one purely adiabati…
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…
OH+ in astrophysical media: state-to-state formation rates, Einstein coefficients and inelastic collision rates with He
S. Gomez-Carrasco, B. Godard, F. Lique +9
The rate constants required to model the OH observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, sta…