Understanding the structure-band gap relationship in SrZrS at elevated temperatures: a detailed MD study
Jaykhedkar, Namrata, Bystrický, Roman, Sýkora, Milan, Bu ko, Tomáš
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (25.08.2022)
Published in Journal of materials chemistry. C, Materials for optical and electronic devices (25.08.2022)
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Journal Article
First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO
Boje, Astrid, Taifan, William E, Ström, Henrik, Bu ko, Tomáš, Baltrusaitis, Jonas, Hellman, Anders
Published in Catalysis science & technology (18.10.2021)
Published in Catalysis science & technology (18.10.2021)
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Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics studyElectronic supplementary information (ESI) available: Figures with a detailed view on selected configurations, structural input files for optimised structures, energetics of an alternative dissociation mechanism, description of coordination number calculations from RDF, snapshots taken from MD, example of input files used in the free-energy calculations, partitioning of free-ener
Bu ko, Tomáš, Chibani, Siwar, Paul, Jean-François, Cantrel, Laurent, Badawi, Michael
Year of Publication 18.10.2017
Year of Publication 18.10.2017
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