J. Van der Mynsbrugge, S.L. Moors, V. Van Speybroeck, S. Catak COMP 393ISBN/ISSN:TalkConference / event / venue 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP)Boston, MA, USAzondag, 16 augustus, 2015 t/m donderdag, 20 augustus, 2015