Motivated by a drive to miniturize electronic circuits to the ultimate limit and develope novel high effeciency and flexible electronic devices based on one molecule, we investigate charge-transport through single molecules. The central challenge for tailoring how molecules carry current is to understand the electronic structure of molecules in an operating device when attached to multiple electrodes. 

In LabMontiTM, we develop structure-property relationships of the molecules attached to electrodes to discover the critical factors that control charge- and spin-transport through the molecules to enable the design of nanoscale electronic circuits. We suspend molecules in nanometer-sized contacts and monitor charge-flow over long periods of time. Remarkably, current is quantized, and we collaborate with synthetic chemists and theorists to understand how this happens.

The data sets collected in these experiments are enormous, and we develop new "Big Data" machine learning and Bayesian statistics approaches to analyze these data sets in an unsupervised manner to help us generate hypotheses. Some of the new tools we have developed are freely available at github.com/LabMonti/SMAUG-Toolbox.