39 citations · 44 across the 6 of their papers we have counts for
4 papers · 1 filter
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
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…
Non adiabatic dynamics of photoexcited cyclobutanone: predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations
Patricia Vindel-Zandbergen, Jesús González-Vázquez
For years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and…
A study of the decoherence correction derived from the exact factorization approach for non-adiabatic dynamics
Patricia Vindel-Zandbergen, Lea M. Ibele, Jong-Kwon Ha +3
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculatio…