Next up in our Computational Chemistry seminar series is Eduardo Gracia, who will give a talk titled ‘‘Studying the Catalytic Activity of Defective Nanomaterials towards Oxygen Reduction Reaction: An ab initio approach‘.
When and where: February 20th at 14:30 in Atriumet, level 3 at KBC)
The production of highly defective nanomaterials have opened an alternative approach to produce efficient catalysts. However, their complex elemental composition and crystal structure complicate their characterization and optimization as electrocatalysts, where not only a large density of active sites is desirable, but also an excellent electrical conductivity is required. Therefore, in this talk I will describe some computational methods used to facilitate the electrocatalyst design, in particular for the oxygen reduction reaction.
10/11 2017 – David Andersson gave a talk titled ‘Investigation of non-covalent interactions in Acetylcholinesterase-inhibitor complexes using density functional theory calculations‘.
22/9 2017 – Michael Holmboe gave a talk titled ‘Smectite clay systems studied with
Molecular dynamics simulations’
7/12 2016 Cecilia Lindgren/David Andersson gave a talk titled ‘Molecular dynamics simulations and immunology’.
20/10 2016 Thereza Soares gave a talk titled ‘Structural dynamics of biological membranes’?