10 JAN


New Horizons in Materials Modelling 2020

The Bar Convent, York
10 Jan 2020 10 a.m. — 5 p.m.

This annual one-day meeting in the heart of York brings together materials modelling researchers to discuss the latest developments in theory, algorithms and applications. This meeting will consist of invited and contributed talks, and a poster session. This, the 6th meeting in this series, will have three sessions, with invited speakers who will introduce the three main topic areas chosen for this meeting:

Materials for renewable energy: Invited speaker, Keith McKenna (University of York)

Materials for energy generation: Invited speaker, Furio Cora (University College, London)

Materials for a sustainable future: Invited speaker, Jarvist Frost (Imperial College, London)

Confirmed Programme

10am – Coffee and registration

10.30am – Keith McKenna, University of York;

  • Modelling polycrystalline semiconductors for renewable energy applications
11am – Contributed talks

  • Patrizio Graziosi, University of Warwick; Full band energy-dependent scattering rate simulation approach for complex thermoelectric materials
  • Umberto Terranova, University of Buckingham; Mechanisms of carbon dioxide reduction on strontium titanate perovskites
  • Felix Plasser, Loughborough University; A toolbox for analysing structure-property relationships in functional molecules interacting with light

12pm – Poster session

12.30pm – Lunch

1.30pm – Furio Cora, University College, London;

  • Energy generation

2pm – Contributed talks

  • Stephen Yearndel, University of Sheffield; High Li–ion diffusion in Al doped Li2SiP2: A solid Li electrolyte material
  • Samuel Moxon, University of Huddersfield; Safe storage of actinides; a challenge for the nuclear industry
  • James Quirke, University of York; Understanding the behaviour of charge carriers in anatase TiO2

3pm Coffee

3.30pm - Jarvist Frost, Imperial College, London;

  • Sustainable future
4pm – Contributed talks

  • Andrea Floris, University of Lincoln; Mechanisms of reaction, diffusion and structural transitions of benzoic acid derivatives on calcite (10.4) surfaces
  • Conor Rankine Newcastle University; Teaching Spectroscopy to a Deep Neural Network: Instantaneous Prediction of Spectra via Machine Learning
  • Simone Sturniolo, Science and Technology Facilities Council; The road not taken: quantum mechanics without a wavefunction

5pm – Close


Thanks to the generous sponsorship of CCP5, CCP9 and UKCP, there are no registration fees.

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