2nd TYC Energy Materials Workshop and Tutorial

6th - 8th June 2012
Venue: King's College London, Anatomy Theatre and Museum, 6th Floor, Strand, London WC2R 2LS.
6 June 2012 (Tutorial), 7-8 June 2012 (Workshop)
Contact: TYC Administrator:
Tel: +44 (0)20 7679 9950

The 2nd TYC workshop on energy materials aims to bring together experimentalists, theorists and computational scientists working on charge transfer with a focus on organic semiconductors, dye-sensitised solar cells, semiconducting oxides and thermo-electrics. The workshop is preceded by a high profile tutorial given by world-leading experts on the theory and simulation of charge transfer in the condensed phase. In the tutorial fundamental concepts that underlie the workshop talks will be introduced and cutting-edge computational methods will be presented. We hope that the tutorial and the workshop foster an active dialogue and collaboration between experiment and theory as well as academia and industry.

Getting to the venue:  The nearest underground station is Temple, also close by are Embankment, Charing Cross, Covent Garden and Leicester Square. 

Map and other travel information



8:30 Registration opens
9:15-9:20 Welcome

Opening address - Professor Alessandro De Vita, King's College London


Chair - TBC

9:30-10:30 Professor Abraham Nitzan, University of Tel-Aviv, Israel

Charge transfer theories in the condensed phase


Coffee Break

11:00-12:00 Professor Peter Rossky, University of Texas at Austin, USA

Simulation methods for photoactive organic energy materials

12:00-13:00 Professor Oleg Prezhdo, University of Rochester, USA

Non-adiabatic molecular dynamics with time-domain Kohn-Sham density functional theory


Lunch Break


Chair - Professor Markys Cain, NPL

14:30-15:30 Dr Gennadi Bersuker, Sematech, USA

Charge transfer in oxide and defect generation

15:30-16:30 Professor Douglas Paul, University of Glasgow, UK

Thermoelectric Energy Harvesting


Coffee Break

17:00-18:00 Professor Giulia Galli, University of California at Davies, USA

Simulation methods for thermoelectric materials

18:00-20:00 Wine Reception




8:30-9:00 Registration
9:00-9:05 Welcome

Opening Address


Session 1: CT in organic semiconducting materials

9:15-9:45 Professor Laurens Siebbeles, Technical University Delft, The Netherlands

Photogeneration and mobility of charges in photovoltaic materials based on conjugated polymers and covalent organic frameworks

9:45-10:15 Professor Alessandro Troisi, University of Warwick, UK

Charge separation and recombination in organic photovoltaics interfaces

10:15-10:35 Dr Ismaila Dabo, Université Paris-Est, CERMICS, France (Contributed talk)

Electronic structure of organic photovoltaic compounds from first principles


Coffee Break

11:05-11:35 Professor Peter Rossky, University of Texas at Austin, USA

Exciton and charge transfer dynamics at organic material interfaces

11:35-11:55 Dr Harald Oberhofer, TU Munich, Germany (Contributed talk)

Simulating charge carrier mobilities in n-type semiconducting organic solar cell materials

11:55-12:25 Professor Jerome Cornil, University of Mons, Belgium

Theoretical Modelling of the Key Electronic Processes in Organic Solar Cells

12:25 -12:55 Professor Franco Cacialli, University College London, UK

Threaded molecular wires as model conjugated polymers with controlled interstrand interactions


Lunch and program committee meeting


Session 2:  CT in thermoelectrics

15:00-15:30  Professor Giulia Galli, University of California at Davies, USA

Atomistic simulations of thermal transport in nanostructured semiconductors

15:30-15:50 Dr Alexandre Cuenat, NPL, UK (Contributed talk)

Nanoscale thermoelectric metrology: model requirement for accurate measurements

15:50-16:20 Professor Roberto D'Agosta, Universidad del Pais Vasco, Spain

A dynamical approach to thermoelectric energy conversion


Coffee Break

16:50-17:20 Professor Clivia Sotomajor, CIN Barcelona, Spain

Thermal conductivity in thin Silicon membranes: electrons and confined phonons contributions

17:20-17:40 Dr Georg Madsen, Ruhr-Universität Bochum, Germany (Contributed talk)

Datamining high-throughput DFT calculations in the search for new thermoelectric materials

17:40-18:10 Dr Neil Mathur, University of Cambridge, UK

Electrocaloric cooling

18:10-20:00 Poster session, buffet, poster prize selection





Session 3: CT in dye-sensitised solar cell materials

9:00-9:30 Professor Joseph Hupp, Northwestern University, USA

Interfaces and Architectures for Efficient Light-to-Electrical Energy Conversion with Dye-Sensitized Solar Cells

9:30-10:00 Dr Ivano Tavernelli, Ecole Polytechnique Federale de Lausanne, Switzerland

Ab-initio methods in molecular design of dye-sensitized solar cells

10:00-10:20 Andrea Lamberti, Istituto Italiano di Tecnologia (IIT) (Contributed talk)

High electron lifetime in transparent TiO2 nanotubes-based photoanode for front-illuminated dye-sensitized solar cell


Coffee Break

10:50-11:20 Professor Angel Rubio, Universidad del Pais Vasco, Spain

TDDFT for light-matter interactions in strong coupling regimes

11:20-11:40 Christopher Patrick, University of Oxford, UK (Contributed talk)

First-principles photoemission spectra of molecular photovoltaic interfaces

11:40-12:10 Professor Oleg Prezhdo, University of Rochester, USA

Electron and energy transfer dynamics at TiO2 interfaces: Time-domain ab initio studies


Lunch Break


Session 4:  CT in the solid state and in molecular junctions 

13:10-13:40  Dr Gennadi Bersuker, Sematech, USA

Charge transfer to/from oxides: Role of interfaces

13:40-14:10 Professor Michel Dupuis, Pacific Northwest National Laboratory, USA

First Principles Approach to Polaron Transport in the Solid State

14:10-14:30 Federico Pesci, Imperial College London, UK (Contributed talk)

Photocatalysis on metal oxide semiconductor electrodes

14:30-14:50 Dr Gilberto Teobaldi, University of Liverpool, UK (Contributed talk)

Constrained Density Functional Theory in ONETEP


Coffee Break

15:20-15:50 Professor Martin Wolf, Fritz-Haber Institute Berlin, Germany

Ultrafast Dynamics of Interfacial Electron Transfer

15:50-16:10 Dr Silvana Botti, Ecole Polytechnique, France (Contributed talk)

Electronic excitations in Cu-based materials for thin-film solar cells

16:10-16:40 Professor Abraham Nitzan, University of Tel-Aviv, Israel

Redox molecular junctions: Properties and functionalities

16:40-16:45 Poster prize
16:45-17:00 Closing remarks

Poster presentations:

We invite all participants to submit an abstract for a poster presentation. If you are selected you will have the opportunity to submit a full paper for a special issue that will be published in Phys. Chem. Chem. Phys. All papers will undergo rigorous peer-review.

Please use the template for abstract submission at the bottom of this page and send your abstract in .doc format to Miss Joanna Rooke,

Important deadlines:

31.03.2012 Abstract submission for poster presentation
31.03.2012 Early registration
27.05.2012 Late registration
31.05.2012 Full paper submission for invited and contributed talks


Registration details:

Please use the web-interface below to register.

You have the option to book a ticket for "Tutorial and Workshop" or for "Tutorial Only" or for "Workshop Only". We strongly recommend to order a ticket for "Tutorial and Workshop" to take full advantage of our program.

If you wish to pay by debit/credit card, simply enter the number of tickets you wish to buy and click "Order now".

If you wish to pay by cheque or by eIDT, then please select the number of tickets and then click on "Select other payment options" and "Pay offline". Cheques should be made payable to "UCL" and should be sent to Joanna Rooke, LCN, 17-19 Gordon Street, London, WC1H 0AH, UK, before the early registration deadline.

If you are paying by eIDT, then please contact Joanna Rooke for the correct cost centre and payment reference.

Early registration is until the 31st March 2012. After this date, there will be an additional £50 charge for each ticket. After successful submission of your order you will receive an email with your ticket attached in pdf format. Print this ticket and bring it to the event as a confirmation of your registration.

If you are a student, you can order a student ticket (50% discount) but you need to show a valid student ID at the registration desk.

For any other enquiries please contact Joanna Rooke at or on +44 (0)20 7679 9950. 


Program Committee (in alphabetic order):

Francesca Baletto, King's College London, UK
Jochen Blumberger, University College London, UK
Markys Cain, National Physics Laboratory, UK
Alessandro DeVita, King's College London, UK
James Durrant, Imperial College London, UK
Xiao Guo, University Colloge London, UK
Martin Kemp, KTN, UK
Jun Liu, Pacific Northwest National Laboratory, USA
Nicola Marzari, Ecole Polytechnique Federale de Lausanne, Switzerland
Oleg Prezhdo, University of Rochester, USA
Alex Shluger, University College London, UK
Michiel Sprik, University of Cambridge, UK
Adrian Sutton, Imperial College London, UK

The TYC and the Organising Committee would like to thank the European Science Foundation , CECAM , Psi-k , the National Physical Laboratory and PCCP for their support of this event.

Hotels close to King's College London

Unfortunately, TYC are unable to fund or book accommodation for delegates but please find information of hotels close to KCL listed below.

Imperial London Hotels (0.8 - 1.3 miles / 1.3 - 2.1 km):
From £45-£84 per night.

Hotel Strand Continental (500 ft / 0.2 km):
From £50 per night.

Strand Palace Hotel (0.2 miles / 0.3 km):
From £82 per night.

Crown Plaza - London - The City (0.7 miles / 1.1 km):
From £160 per night.

London Marriot County Hall (1 mile / 1.6 km):
From £225 per night.

Holiday Inn Express (1.1 miles / 1.8 km):
From £170 per night.

Mercure London City Bankside (1.3 miles / 2.1 km):
From £84 per night. 

For the program of our last energy workshop in 2010, please refer to our website at


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