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The Institute of Physics Colloquium

Konwersatorium Online

Developments in computer modelling of inorganic materials

25-04-2023 15:15 - 16:15
Venue
Zoom - Instytut Fizyki PAN, Warszawa
Speaker
Prof. Sir Richarda Catlowa
Affiliation
Department of Chemistry, University College London; School of Chemistry, Cardiff University; UK Catalysis Hub, Research Complex at Harwell, UK

We will describe how the use of modelling techniques especially in conjunction with a range of experimental methods can yield unique information on structures, dynamics and mechanism in a range of functional materials. Our discussion will concentrate on the following topics and systems:

  1. Structure modelling and prediction of both inorganic and organic materials
  2. Modelling of the structures and properties of oxide surfaces
  3. Modelling of defect structures and properties, especially of wide band-gap semi-conductors
  4. Modelling of nano-particle structures and properties
  5. Elucidation of the electronic structure and band alignment of titania polymorphs
  6. Modelling of the mechanisms of catalytic reactions

We will discuss the future prospects of the field in the light of developments in computer hardware, methodologies and algorithms.

 
 

All Dates

  • 25-04-2023 15:15 - 16:15
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