Noncovalent Interactions

Cooperation partners: Martin Gerzabek, Daniel Tunega,   (University of Natural Resources and Applied Life Sciences, Vienna, Austria)
Adelia Aquino (Texas Tech University, Tianjin University, Tianjin, China), Ivelina Georgieva (Bulgarian Academy of Sciences, Sofia, Bulgaria)

Inner and outer complexes of hydrated alkali atoms with a pyrene surface


Potential energy curves for isolated K+pyrene (dashed line) and microhydrated K+(H2O)8pyrene (solid line) complexes

The figure shows that the inner complex, where the K+ is in direct contact with the surface, is more stable than the outer complex.
J. Molecular Modeling 23 (2017) 131