Sapere Aude Project: Simulating Single-Molecule Pulling Experiments

From 2013 to 2018 we worked on a project funded under the Sapere Aude scheme from The Danish Council for Independent Research | Natural Sciences. 

Central challenges for the project

The central aim of this project is to develop and apply a method for simulating single-molecule pulling experiments, thereby gaining new insight into the structure-function relationships that operate in these novel environments. An example of the type of system is shown in the image, we imagine a molecule bound between a metallic tip and substrate and a force can be applied to the molecule while the current through the system is measured.

The objectives can be summarised with three main goals:

  1. To develop methods for modelling the dynamics of the system, both the leads (generally metallic) and the molecule.
  2. To extend methods for analysing the local properties of systems and extracting the relevant information from sets of thousands of calculations.
  3. To integrate methods for calculating conductance, force, IETS and SERS with the methods developed for the dynamics and apply this to experimentally relevant systems.

We hope that we can embrace the full complexity of these experiments in our calculations and see what we can learn by really doing statistical sampling over many geometries.


PhD Students
Alessandro Pirrotta
Kasper Lauritzen
Anders Jensen
Anders Borges
Marc Hamilton Garner