Ab initio-based force fields
We are developing methods to increase the accuracy of forcefields for small molecules and ions, primarily by performing ab initio calculations at a higher level than is typically done when developing forcefields, as well as finding new more accurate expressions for the interaction energy.
MD+QM for solutions and surfaces
Using MD snapshots in ab initio and DFT calculations we calculate for example “vibrational spectra, broadened by interactions and thermal motion” in the liquid state, or “molecule -surface interactions for thermally distorted surfaces”.
QM/MM-embedding for surfaces and solutions
In studies of localized phenomena in the solid state and in solution it may sometimes be advantageous to adopt a finite-cluster approach rather than the commonly used periodic models. However, the construction of the clusters is not straightforward.