3 papers
Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles
Javier Hernández-RodrÃguez, Alberto MartÃn Santa DarÃa, 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…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
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 spe…
Photofragmentation of cyclobutanone at 200 nm: TD-DFT vs CASSCF electron diffraction
Alberto MartÃn Santa DarÃa, Javier Hernández-RodrÃguez, 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…