Spectroscopy and Excited States
One of our specialities is the calculation of spectroscopic properties, ranging from IR, Raman, resonance Raman, NMR, absorption and fluorescence spectra. In the latter two cases we account for vibrational broadening and progression ab initio. Besides mall to medium sized molecules also large molecules and materials are treated, such as prediction of refractive indices of polymers. Please contact us for further details.
Furthermore, we are happy to perform more advanced modelling of your (possibly large) molecules involving excite states to derive e.g. fluoresence life times (also acounting for vaious environments) or explicit excited state dynamics. Please contact us for further details.