Physical and Theoretical Chemistry 

This unit contains researchers engaged in the following fields: analytical chemistry; bio-nanotechnology; biophysical chemistry; catalysis; charge transfer and transport; clusters and nanoparticles; computational and theoretical chemistry; electrochemistry; environmental chemistry; fluorescence; magnetic resonance spectroscopy and imaging; scanning probe microscopy; self-assembly; simulation and modelling; single molecule imaging; soft matter; surface and interfacial chemistry; synchrotron-based characterisation.

Research group leaders

Recent publications from the PTC unit

"Unsupervised vector-based classification of single-molecule charge transport data"

Mario Lemmer, Michael S. Inkpen, Katja Kornysheva, Nicholas J. Long & Tim Albrecht
Nature Communications 7 (2016)  Article number: 12922 

In this paper, we outline a new approach to analysing single-molecule charge transport and other data, namely by Multi-Parameter Vector Classification (MPVC). This allows for largely unsupervised classification of large datasets, essentially without making any a priori assumptions of what they look like.


“The promoting effect of adsorbed carbon monoxide on the oxidation of alcohols on a gold catalyst”

Paramaconi Rodriguez, Youngkook Kwon and Marc T. M. Koper
Nature Chemistry, 4 (2012) 177-182

This paper an explanation for the unexpected and, until then, not-well understood electrocatalytic properties of gold surfaces.  While carbon monoxide typically acts as a poison, or poisoning intermediate, in the oxidation of alcohols in other metal surfaces i.e. Pt , this manuscript shows that  carbon monoxide can act as a promoter for the electrocatalytic oxidation of certain alcohols in alkaline media.


“Combing of Genomic DNA from Droplets Containing Picograms of Material”

Jochem Deen, Wouter Sempels, Raf De Dier, Jan Vermant, Peter Dedecker, Johan Hofkens, and Robert K. Neely
ACS Nano, 9 (2015) 809–816

The paper describes a method for stretching DNA molecules onto a surface for imaging. We show that tiny amounts of DNA, from just a handful of human cells, can be captured efficiently. The paper looks at the mechanisms- the flow in the droplet and the surface chemistry- that  underpin this surprisingly efficient capture of genomic material and outlines how we might use it in the future to study the genetic material of organisms.


"Hierarchical self-assembly of colloidal magnetic particles into reconfigurable spherical structures"

D. Morphew and D. Chakrabarti
Nanoscale 7 (2015) 8343-8350

This computational study presents a novel approach to self-assemble viral capsid-like shells, exploiting a hierarchical self-assembly scheme for rationally designed colloidal building blocks, which closely resemble recently synthesized colloidal magnetic particles. The ability to reconfigure these shells makes the work especially significant as this feature is of particular importance for practical applications.


“Structures and Energy Landscapes of Hydrated Sulfate Clusters”

Lewis C. Smeeton, James D. Farrell, Mark T. Oakley, David J. Wales and Roy L. Johnston
J. Chem. Theory Comput., 11 (2015) 2377-2384

This paper reports a global optimization and energy landscape mapping study of hydrated sulfate ions, SO42–(H2O)n, in the size range 3 ≤ n ≤ 50. The clusters are modelled using a rigid-body empirical potential and optimized using basin-hopping Monte Carlo in conjunction with hydrogen-bond cycle inversions to explore hydrogen bond topologies. Experimental studies have shown that dangling hydroxyl groups are present on the surfaces of pure water clusters for all sizes, but are absent in hydrated sulfate clusters up to n ≈ 43. Our global optimization results agree with this observation, with dangling hydroxyl groups absent from the low-lying minima of small clusters, but competitive in larger clusters. 


“Quantitative, in-situ visualisation of metal ion dissolution and transport using 1H magnetic resonance imaging"

Joshua M. Bray, Alison J. Davenport, Karl S. Ryder, and Melanie M. Britton
Angew. Chem. Int. Ed. 55 (2016) 9394 –9397

This paper reports, for the first time, the quantitative mapping of metal ion dissolution and transport - non-invasively, in-situ, in 3D and in real-time - using 1H MRI of the electrolyte, overcoming a widely held belief that it is not possible to use MRI to visualise electrochemical processes near bulk-metals.  The dissolution of metallic copper is investigated, which is of significant industrial, societal and academic relevance. However, the insight gained from these measurements goes beyond the field of corrosion, and is of particular significance for the development of batteries. Currently, there are very few examples of MRI being used to quantitatively map the transport of electroactive species during battery operation and the few published have employed 7Li MRI and, thus, been restricted to studying lithium-ion batteries.  Yet, there are many other emerging metal-ion or metal-air batteries, involving electroactive species that cannot be visualised directly by MRI.  Crucially, the methodology reported in this paper can be readily modified and extended to provide valuable insights into these promising batteries technologies, as well as other electrochemical technologies.

Associated research

Research associated with this unit also includes that undertaken by colleagues in other Schools, including Peter Winn, Chris Mayhew, Ulrich Günther.