Infrared (IR) spectroscopy provides critical insights into vibrational and rotational dynamics, and
its theoretical modeling offers a comprehensive understanding of the molecular interaction
behind specific spectral bands. However, computational approaches to IR spectra in the
condensed phase are complicated because of the intricate interplay of quantum effects and
large-scale molecular dynamics, which should be properly captured by force field fields for Monte
Carlo (MC) or molecular dynamics (MD) simulations, and the demand for an extensive
sampling of configurations. Equally crucial is extracting the spectroscopic response from these
simulations, accomplished via various approaches, including applying different linear response
theory approaches or rigorous quantum mechanics (QM) on selected geometries from
statistically independent MC/MD snapshots. This project endeavors a hybrid methodology, combining
QM and MD simulations, to refine the analysis and reproduction of IR spectra
in condensed phases and deepen our understanding of the dynamics and IR spectral response
but also balances computational efficacy and the need for precise spectral replication.
Publications
Imprint:
(as stipulated by Austrian law, MedienG 2005):
S. Boresch / C. Schröder,
Institut für Computergestützte Biologische Chemie,
Währinger Strasse 17, 1090 Wien, Austria
