In the first part, I will present our recent work on tunneling electron-induced tautomerisation of
single porphycene molecules on a Cu(110) surface [1,2]. In particular, how this tautomerisation can
be controlled by nearby atoms or molocules will be discussed.

In the final part, I will present our recent developed simplified density functional theory scheme to
handle charged adsorbates on insulating films supported by a metal substrate. This scheme
circumvents the delocalisation error in current exchange-correlation functionals and reduces the
computational effort by two orders of magnitude but not treating the metal substrate electrons
explicitly[3,4]. This scheme enables us, for instance, to carry out ab-initio molecular dynamics on
an excited state potential energy surface behind the dynamics of reversible bond formation in a
single metallo-organic complex adsorbed on a sodium chloride bilayer supported by a metal
substrate [5].

1. T. Kumagai, F. Hanke, S. Gawinkowski, J. Sharp, K. Kotsis, J. Waluk, M. Persson, and L.
Grill, Nature Chemistry (DOI:10.1038/NCHEM.1804)
2. T. Kumagai, F. Hanke, S. Gawinkowski, J. Sharp, K. Kotsis, J. Waluk, M. Persson, and L.
Grill, Physical Review Letters 111, 246101 (2013)
3. I. Scivetti and M. Persson, (arXiv:1310.8476 [cond-mat.mtrl-sci])
4. I. Scivetti and M. Persson, Journal of Physics: Condensed Matter 25, 355006 (2013)
5. F. Mohn, J. Repp, L. Gross, G. Meyer, M. S. Dyer, and M. Persson, Physical Review Letters
105, 266102 (2010)