Steady Systems and Reactions
Virtually any molecular property can be derived quantum chemically for single molecules. However, for precise property prediction it is of utmost importance to not only choose suitable quantum chemical methods to describe your molecule, but also to sufficiently account for the influence of the environment, such as a solvent, and dynamic effects on the molecular property of interest. The importance of considering these effects is obvious when e.g. predicting absorption or fluorescence spectra, where solvation might dramatically change the absorption energy and vibrational dynamics yield the experimentally observed boadening and vibrational progression.
Reactions be typically modelled well if a minimum number of the essential chemical species involved in the reaction are known. However, we can even investigate molecular reactions where the traditional way fails by applying the most recent approaches inolving reactive molecular dynamics. Please contact us for further details.