Welcome to the website of the Thomas Young Centre, the London Centre for Theory and Simulation of Materials

The Thomas Young Centre (TYC) was established to coordinate activities among the leading research groups in London who work on the theory and simulation of materials, thereby enhancing both the quality of research and its impact on industry and academia.
More about the TYC...

News and Events

Thursday 11 February 2010 TYC Highlight Seminar
Speaker: Prof Wilfred van Gunsteren (ETH Zurich)
Venue: Lecture Theatre 1, New Hunt's House, King's College London
Time: 5pm
Title: Thirty years of (bio)molecular simulation: How far have we come?
Contact: franca.fraternali@kcl.ac.uk

Thursday 25 February 2010 TYC Soirée
Challenges in Biomolecular Modelling
First Speaker: Dr Michele Vendruscolo (Department of Chemistry, University of Cambridge) Second Speaker: Dr Sophia Yaliraki (Department of Chemistry, Imperial College London)
Venue: Room G.01, Royal School of Mines, Imperial College London
Time: 5.30pm
Contact: a.mostofi@imperial.ac.uk

Thursday 11 March 2010 TYC Highlight Seminar
Speaker: Prof Mark Sansom (University of Oxford)
Venue: Room G.01, Royal School of Mines, Imperial College London
Time: 5.30pm
Title: TBA
Contact: a.mostofi@imperial.ac.uk

Thursday 22 April 2010 TYC Soirée
Speakers: Prof. Richard Needs (University of Cambridge) and Prof Ronald E. Cohen (Carnegie Institution for Science, Washington, D.C)
Venue: TBC, UCL
Time: 5.30pm
Title: TYC Highlight Soirée on Quantum Monte Carlo for Chemistry, Physics, the Earth Sciences, and more...
Contact: angelos.michaelides@.ac.uk

29-30 April 2010 Biological Interfaces: A TYC Computational Modelling Workshop
Venue: The Randall Institute, King's College London
Description: This meeting brings together computer modellers and experimentalists to discuss problems at the biological interface and their relevance to understanding important biological systems and bio-inspired materials. Many aspects of such work will be discussed including theory, modelling tools, numerical methods, and applications- but in all cases we are encouraging our speakers to make the connection from theory to experiment. We are particularly hoping to foster participation from both the public and commercial health sectors.
Contact: mark.miodownik@kcl.ac.uk

Thursday 20 May 2010 TYC Highlight Seminar
Challenges in Biomolecular Modelling
Speaker: Prof. Martin Karplus (Department of Chemistry and Chemical Biology, University of Harvard)
Venue: King's College London, Room: TBA
Time: 5.30pm
Contact: franca.fraternali@kcl.ac.uk

To view previous news, see here


Science Highlight
Local work function portrait of a metal-organic nano-contact
Lucia Vitali, Giacomo Levita, Robin Ohmann, Alessio Comisso, Alessandro De Vita and Klaus Kern

Electron transport through metal–molecule contacts greatly affects the operation and performance of electronic devices based on organic semiconductors, and is at the heart of molecular electronics exploiting single-molecule junctions. Much of our understanding of the charge injection and extraction processes in these systems relies on our knowledge of the potential barrier at the contact. Despite significant experimental and theoretical advances a clear rationale of the contact barrier at the single-molecule level is still missing. The authors used scanning tunnelling microscopy and theoretical calculations to probe directly the nanocontact between a single molecule and a metal electrode in unprecedented detail. The investigation reveals a significant variation on the submolecular scale. The local barrier (“local work function”) modulation across an isolated 4-[trans-2-(pyrid-4-15 yl-vinyl)] benzoic acid molecule bound to a copper(111) electrode exceeds 1 eV. The giant modulation reflects the interaction between specific molecular groups and the metal and illustrates the critical processes determining the interface potential. Guided by these results, a novel scheme was introduced to locally manipulate the potential barrier of the molecular nanocontacts with atomic precision.

To learn more see:
Nature Materials Letter, Advance Online Publication 25/1/2010. (http://www.nature.com/nmat/journal/vaop/ncurrent/index.html)


Local electron extraction barrier for the PVBA/Cu(111) system (Left, STM map), determined by the charge density displacement induced by the molecule-substrate interaction (Right, DFT calculation).

To view previous science highlight, see here

Page last updated: February 05, 2010, at 10:18 AM