78 citations · 166 across the 6 of their papers we have counts for
6 papers
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…
Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy
Dennis Mayer, Fabiano Lever, David Picconi +17
The conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific…
Quantum dynamics and spectroscopy of dihalogens in solid matrices. II. Theoretical aspects and G-MCTDH simulations of time-resolved coherent Raman spectra of Schrödinger cat states of the embedded cluster
David Picconi, Jeffrey A. Cina, Irene Burghardt
This companion paper to [D. Picconi et al., J. Chem. Phys. 150 (2019)] presents quantum dynamical simulations, using the Gaussian-based multiconfigurational time-dependent Hartree…
Quantum dynamics and spectroscopy of dihalogens in solid matrices. I. Efficient simulation of the photodynamics of the embedded cluster using the G-MCTDH method
David Picconi, Jeffrey A. Cina, Irene Burghardt
The molecular dynamics following the electronic photoexcitation of the iodine molecule embedded in solid krypton are studied qu…
Photodissociation dynamics in the first absorption band of pyrrole: II. Photofragment distributions for the transition
David Picconi, Sergy Yu. Grebenshchikov
The analysis of the total kinetic energy release (TKER) of the photofragments pyrrolyl + H-atom formed in the photodissociation of pyrrole in the low-lying state is…
Photodissociation dynamics in the first absorption band of pyrrole: I. Molecular Hamiltonian and the Herzberg-Teller absorption spectrum for the transition
David Picconi, Sergy Yu. Grebenshchikov
This paper opens a series in which the photochemistry of the two lowest states of pyrrole and their interaction with each other and with the ground electronic state $\tilde{…