49 citations · 55 across the 5 of their papers we have counts for
4 papers · 1 filter
Limitations of MRSF-TDDFT for Applications in Photochemistry
Jiří Janoš, Andrew J. Orr-Ewing, Basile F. E. Curchod +1
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical process…
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…
Imaging the Photochemistry of Cyclobutanone using Ultrafast Electron Diffraction: Experimental Results
A. E. Green, Y. Liu, F. Allum +27
We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our inve…
A parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents
David R. Glowacki, Andrew J. Orr-Ewing, Jeremy N. Harvey
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Force…