1 citations · 1 across the 1 of their papers we have counts for
3 papers
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…
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, Jiří Janoš +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
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…