Department of

Computational Biological Chemistry

OeAD MK/04/2024

grant holderChristian Schröder / Ljupco Pejov
funding period01/2024 - 12/2024


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.


Imprint: (as stipulated by Austrian law, MedienG 2005): S. Boresch / C. Schröder,
Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria