Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT Martin Brehm Martin Thomas 10.1021/acs.jctc.9b00512.s001 https://acs.figshare.com/articles/journal_contribution/Computing_Bulk_Phase_Resonance_Raman_Spectra_from_ab_Initio_Molecular_Dynamics_and_Real-Time_TDDFT/8337152 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. 2019-06-25 00:00:00 bulk phase systems bulk phase RR spectrum RR spectra novel approach RR spectrum anharmonic effects Real-Time TDDFT time-dependent density ab Initio Molecular Dynamics laser wavelengths Bulk Phase Resonance Raman Spectra resonance Raman ab initio