most citedOn-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

70 citations · 70 across the 1 of their papers we have counts for

collaborators

1 paper

physics.chem-ph2014★ 70 cited

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Marius Wehrle, Miroslav Sulc, Jiri Vanicek

Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio…