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Daniel Jones

Postgraduate Student

email: d.r.jones.1 at

I graduated from the University of Warwick with a BSc in Chemistry in 2004. I have since completed a Post-Graduate Certificate in Education, before returning to university to embark on a research career. I started my PhD with Alessandro in May 2006.

Posters I have presented at conferences are available to download in PDF format.

My Current Research

I am currently interested in the interaction of molecules adsorbed onto the surface of TiO2. We hope to be able to compute the approximate electronic structure of the surface of a TiO2 crystal and use this information to calculate its effect on the electronic structure of a molecule adsorbed onto this surface. Armed with these data we wish to rapidly and approximately compute the rates of key electron transfer processes in a Grätzel cell in order to screen molecules for their suitability as a chromophore in such a device.

First Year Project

In the first year of my PhD, Alessandro and I focused on the temperature dependence of the conductivity of molecular wires due to conformational flexibility. The importance of this is a relatively recent development, as until recently conformationally rigid, highly unsaturated compounds were primarily used in molecular electronics experiments partially to avoid this flexibility, which was seen as an unnecessary complication. Using a variety of methods, both classical and quantum mechanical, we calculated the relative conductance for all conformations of several alpha- omega- dithiol alkanes, and a Boltzmann weighted average was used to compute an average conductance as a function of temperature. The conductance of these molecules is apparently activated, as was reported by Nichols’ group, at Liverpool University.

A Possible Continuation of this Work

In the rest of my PhD I may continue this study of flexible molecules. Using an algorithm to calculate the most favourable pathways for electrons to traverse a molecule. In this way I hope to be able to predict favourable conformations for conductance, perhaps with the goal of enabling the design of molecules that are ideally suited to being molecular switches or similar.


Single Molecule Conductance of Linear Dithioalkanes in the Liquid Phase: Apparently Activated Transport Due to Conformational Flexibility
Jones, D. R. and Troisi, A., J. Phys. Chem. C. 2007, 111, 14567-14573
First article, co-authored with Alessandro, published in J. Phys. Chem. C.