TYC 5th Energy Workshop: From Atoms to Applications

Modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology.  This workshop aims to showcase the latest advances in computational materials design and promote discussion and debate on bridging theory and experiment.

Wednesday 25 - Friday 27 July 2018
Venue: Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ
Contact: David O Scanlon
Tel: 02076794558



Wednesday 25th July

13:00 - 13:45 Registration, tea, coffee and juice in the Nyholm room

13:45 - 14:00 Opening remarks

Session 1 (Chair: Aron Walsh)

14:00 - 14:45 Alex Zunger - Discovery of energy materials with target properties as a design problem

14:45 - 15:30 Rachel Oliver - New opportunities for energy efficient devices using porous GaN

15:30 - 16:15 Chris van de Walle - Ion-transport engineering of hydrogen-conducting electrolytes

16:15 - 16:45 Chol-Jun Yu - Defect engineering in perovskite solar cells

17.00 - 20.00 POSTER SESSION with drinks and nibbles - NYHOLM ROOM - DEPARTMENT OF CHEMISTRY.

Thursday 26th July

08:45 - 09:15 Arrival with tea, coffee and pastries in the Nyholm Room

Session 2 (Chair: David Scanlon)

09:15 - 10:00 Matthew Rosseinsky - New approaches to the discovery of inorganic materials and interfaces

10:00 - 10:45 Janet Tate - Metastable materials: heterostructural alloys and polymorphs

10:45 - 11:15 Tea and coffee in the Nyholm Room

11:15 - 12:00 Ben Morgan - Composition-structure-conductivity relationships in argyrodite solid lithium-Ion electrolytes

12:00 - 12:30 Yu Kumagai - Automation of first-principles point-defect calculations in non-metallic systems and its application

12:30 - 14:00 Lunch and posters in the Nyholm Room

Session 3 (Chair: Rachel Crespo-Otero

14:00 - 14:45 Kim Jelfs - Exploring the crystal energy and charge carrier mobility landscapes of chiral helicenes

14:45 - 15:30 Volker Blum - Affordable all-electron theory of materials for light harvesting and light emission

15:30 - 16:15 Serena Corr - High Voltage: Designing materials for all solid-state batteries

16:15 - 16:45 Bartomeu Monserrat - Optoelectronic properties of materials at room temperature from first principles

Friday 27th July

08:45 - 09:15 Arrival with tea, coffee and pastries in the Nyholm Room

Session 4 (Chair: Mark van Schilfgaarde)

09:15 - 10:00 Hideo Hosono - Catalysts for ammonia synthesis at mild conditions

10:00 - 10:30 Kenji Kojima - Shallow hydrogen site symmetry in ZnO as determined by muon spectroscopy

10:30 - 11:00 Tea and coffee in the Nyholm Room

11:00 - 11:45 Jon Major - Antimony selenide solar cells: A tale of device development

11:45 - 12:30 Alex Shluger - Charge trapping and degradation in amorphous oxide films

12:30 - 12:45 Closing remarks


Dr David O Scanlon, University College London

Prof Aron Walsh, Imperial College London

Dr Rachel Crespo-Otero, Queen Mary University London

Prof Mark van Schilfgaarde, Kings College London


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