Dr. Xavier Bouju obtained his Ph.D. at the University of Franche-Comté (Besançon) in 1993. He devoted one year to national military obligations (1994) and then moved to the University of Namur for a postdoctoral appointment  (1995). He then returned to France, where he was appointed as CNRS Research Scientist in the Molecular Physics Laboratory (Besançon) between 1996 and 2002. Then, he moved to Toulouse in the CEMES/CNRS laboratory and was promoted to Senior CNRS Research Director in 2013. His main research interests are focused on numerical simulations of adsorbed molecules in the context of self-assembly on surfaces, image calculations with local-probe-based methods (STM, AFM), and simulations of adsorbed and functionalized molecular machines. Dr. C. Joachim is Senior CNRS Research Director at CEMES/CNRS and Adjunct Professor of Quantum Physics at ISAE Toulouse. He was A*STAR VIP Atom Tech in Singapore (2005–2014) and is Head of the WPI MANA-NIMS satellite in Toulouse since 2008. Author of more than 330 scientific publications (h-index = 62, WOS), he has given more than 400 invited talks on electron transfer and tunnel transport through a molecule, single molecule logic gates, atomic scale circuits, and single molecule machines. He has been awarded the IBM France Prize (1991), the Feynman Prize (1997), the CNRS Silver Medal in Chemistry (2001), the Feynman Prize (2005), a Guinness book entry (2011) for the smallest ever functioning nano-gear, 1.2 nm in diameter and a “Star of Europe” prize for the coordination of the AtMol project (2015).