39 citations · 64 across the 8 of their papers we have counts for
8 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…
A coupled-trajectory approach for decoherence, frustrated hops and internal consistency in surface hopping
Lea M. Ibele, Eduarda Sangiogo Gil, Peter Schürger +2
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the str…
Exploring exact-factorization-based trajectories for low-energy dynamics near a conical intersection
Lea M. Ibele, Federica Agostini
We study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dy…
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…
Monitoring the evolution of relative product populations at early times during a photochemical reaction
Joao Pedro Figueira Nunes, Lea Maria Ibele, Shashank Pathak +31
Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key…
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…
Tracking the Ultraviolet Photochemistry of Thiophenone During and Beyond the Initial Ultrafast Ring Opening
Shashank Pathak, Lea M. Ibele, Rebecca Boll +19
Photoinduced isomerization reactions, including ring-opening reactions, lie at the heart of many processes in nature. The mechanisms of such reactions are determined by a delicate…