Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 7, Pages 3901-3905Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00512
Keywords
-
Funding
- DFG [Br 5494/1-1]
Ask authors/readers for more resources
We present our novel approach for computing resonance Raman (RR) spectra of periodic bulk phase systems from ab initio molecular dynamics, including solvent influence and some anharmonic effects. Based on real-time time-dependent density functional theory, we obtain the RR spectra for all laser wavelengths in one pass. We compute the RR spectrum of uracil in aqueous solution, which is in good agreement with experiment. This is the first simulation of a bulk phase RR spectrum.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available