Miguel Jorge¹, György Hantal², M. Natália D. S. Cordeiro³, Iuliia Voroshylova³, Marcelo Sega², Sofia Kantorovich² and Christian Schröder⁴, (1)Department of Chemical and Process Engineering, University of Strathclyde, Glasgow, United Kingdom, (2)Department of Computational Physics, University of Vienna, Vienna, Austria, (3)LAQV@REQUIMTE, Dept. of Chemistry and Biochemistry, University of Porto, Porto, Portugal, (4)Department of Computational Biological Chemistry, University of Vienna, Vienna, Austria