Show 10 5 10 15 20 50 100 250 Sort by year (new to old) Actions Download search results Subscribe to news feed Your filters: cql: keyword exact "1st-principles" cql: author exact 002005081744 or (type exact bookEditor and editor exact 002005081744) Add to list Journal Article A1 open access Charge transfer induced energy storage in CaZnOS:Mn : insight from experimental and computational spectroscopy Jonas Joos (UGent) , Kurt Lejaeghere (UGent) , Katleen Korthout (UGent) , Ang Feng (UGent) , Dirk Poelman (UGent) and Philippe Smet (UGent) (2017) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 19(13). p.9075-9085 Add to list Journal Article A1 open access Reproducibility in density functional theory calculations of solids Kurt Lejaeghere (UGent) , G Bihlmayer, T Bjorkman, P Blaha, S Blugel, V Blum, D Caliste, IE Castelli, SJ Clark, A Dal Corso, et al. (2016) SCIENCE. 351(6280). p.1415-U81 Add to list Journal Article A1 open access Error estimates for density-functional theory predictions of surface energy and work function Sam De Waele, Kurt Lejaeghere (UGent) , Michael Sluydts (UGent) and Stefaan Cottenier (UGent) (2016) PHYSICAL REVIEW B. 94(23).