# Multipole Expansion Implicit Solvation Model in Full Potential DFT

@inproceedings{Sinstein2018MultipoleEI, title={Multipole Expansion Implicit Solvation Model in Full Potential DFT}, author={Markus Sinstein}, year={2018} }

- Published 2018

The outcome of chemical reactions is often influenced by the solvent. Continuum embedding methods allow for an efficient treatment of such effects in simulations. In this thesis, an outlying charge error-free formulation of the Multipole Expansion implicit solvation model is presented and parametrized for small organic molecules. Finally, an extension of the model to include the description of liquid-liquid and liquid-air interfaces is proposed.

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