Researcher
Kurt Lejaeghere
- Keywords:Density-functional theory, Uncertainty modelling, Nanoporous materials, Phase stability, Mechanical properties, Opto-electronic properties
- Disciplines:Numerical analysis, Nanomaterials, Functional materials, Metals and alloy materials, Modelling and simulation, Structural and mechanical properties
Affiliations
- Department of Applied physics (Department)
Member
From1 Oct 2010 → 30 Sep 2020
Projects
1 - 4 of 4
- Unravelling energetic and mechanical properties of framework materials by means of advanced electronic-structure methodsFrom1 Oct 2016 → 30 Sep 2019Funding: FWO fellowships
- A firmer basis for the reliability claims of solid-state density-functional theory From1 Jan 2016 → 31 Dec 2019Funding: FWO research project (including WEAVE projects)
- Direction- and temperature-dependent properties of disordered crystals from first principlesFrom1 Oct 2014 → 30 Sep 2017Funding: BOF - Other initiatives
- Ab intio screening of suitable tungsten alloys as first wall material in nuclear fusion reactorsFrom1 Oct 2010 → 30 Sep 2014Funding: BOF - Other initiatives, FWO fellowships
Publications
1 - 10 of 36
- How to verify the precision of density-functional-theory implementations via reproducible and universal workflows(2024)
Authors: Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Bluegel, Jens Broeder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, et al.
Pages: 45 - 58 - The Abinit project : impact, environment and recent developments(2020)
Authors: Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, et al.
- Optical properties of isolated and covalent organic framework-embedded ruthenium complexes(2019)
Authors: Francesco Muniz Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck
Pages: 6854 - 6867 - Thermal unequilibrium of strained black CsPbI3 thin films(2019)
Authors: Julian A. Steele, Handong Jin, Iurii Dovgaliuk, Robert F. Berger, Tom Braeckevelt, Haifeng Yuan, Cristina Martin, Eduardo Solano Minuesa, Kurt Lejaeghere, Sven Rogge, et al.
Pages: 679 - 684 - Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure(2018)
Authors: Kevin Hendrickx, Jonas Joos, Arthur De Vos, Dirk Poelman, Philippe Smet, Pascal Van Der Voort, Kurt Lejaeghere
Pages: 5463 - 5474 - Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks(2018)
Authors: Jelle Wieme, Kurt Lejaeghere, Georg Kresse, Veronique Van Speybroeck
- Missing linkers : an alternative pathway to UiO-66 electronic structure engineering(2017)
Authors: Arthur De Vos, Kevin Hendrickx, Pascal Van Der Voort, Kurt Lejaeghere
Pages: 3006 - 3019 - Charge transfer induced energy storage in CaZnOS:Mn : insight from experimental and computational spectroscopy(2017)
Authors: Jonas Joos, Kurt Lejaeghere, Katleen Korthout, Ang Feng, Dirk Poelman, Philippe Smet
Pages: 9075 - 9085 - Electronic structure and applications of CaZnOS:Mn phosphors(2016)
Authors: Jonas Joos, Kurt Lejaeghere, Ang Feng, Karen Hemelsoet, Philippe Smet
Number of pages: 1 - Orthogonal band gap engineering in Zr based MOFs(2016)
Authors: Arthur De Vos, Kevin Hendrickx, Sven Rogge, Kurt Lejaeghere
Number of pages: 1