69 citations · 170 across the 5 of their papers we have counts for
6 papers
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…
The Shape of the Electric Dipole Function Determines the Sub-Picosecond Dynamics of Anharmonic Vibrational Polaritons
Johan F. Triana, Federico J. Hernández, Felipe Herrera
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared c…
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations
Franco P. Bonafé, Bálint Aradi, Ben Hourahine +4
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature…
Multi-level quantum Rabi model for anharmonic vibrational polaritons
Federico Hernández, Felipe Herrera
We propose a cavity QED approach to describe light-matter interaction between an individual anharmonic molecular vibration and an infrared cavity field. Starting from a generic Mor…
Hydrogen bonds vs. -stacking interactions in the p-aminophenol...p-cresol dimer: an experimental and theoretical study
Carolina Capello, Federico Hernández, Michel Broquier +3
The gas phase structure and excited state lifetime of the p-aminophenol...p-cresol heterodimer have been investigated by REMPI and LIF spectroscopy with nanosecond laser pulses and…