A priori method for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction

Alessio Gagliardi^1,2, Gemma C. Solomon^3,6, Alessandro Pecchia⁴, Thomas Frauenheim¹, Aldo Di Carlo⁴, Noel S. Hush^5,6, and Jeffrey R. Reimers^6
1Bremen Center for Computational Materials Science, University of Bremen, D-28359, Germany
²PaSCO Graduate School, University of Paderborn, D-33098 Paderborn, Germany
³Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208-3113, USA
⁴CNR-INFM Dep. of Electronics Engineering, University of Rome “Tor Vergata,” Via del Politecnico 1, 00133, Italy
⁵School of Molecular and Microbial Biosciences, The University of Sydney, Sydney, New South Wales 2006, Australia
⁶School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia