Kurt Lejaeghere
Kurt Lejaeghere
research engineer, OCAS NV
Verified email at arcelormittal.com - Homepage
Title
Cited by
Cited by
Year
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), 2016
717*2016
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
K Lejaeghere, V Van Speybroeck, G Van Oost, S Cottenier
Critical Reviews in Solid State and Materials Sciences 39 (1), 1-24, 2014
3482014
Thermal unequilibrium of strained black CsPbI3 thin films
JA Steele, H Jin, I Dovgaliuk, RF Berger, T Braeckevelt, H Yuan, C Martin, ...
Science 365 (6454), 679-684, 2019
1282019
Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
K Hendrickx, DEP Vanpoucke, K Leus, K Lejaeghere, ...
Inorganic chemistry 54 (22), 10701-10710, 2015
792015
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering
A De Vos, K Hendrickx, P Van Der Voort, V Van Speybroeck, ...
Chemistry of Materials 29 (7), 3006-3019, 2017
712017
The ABINIT project: Impact, environment and recent developments
X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ...
Computer Physics Communications 248, 107042, 2020
642020
First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors
A De Vos, K Lejaeghere, DEP Vanpoucke, JJ Joos, PF Smet, ...
Inorganic chemistry 55 (5), 2402-2412, 2016
602016
Error estimates for density-functional theory predictions of surface energy and work function
S De Waele, K Lejaeghere, M Sluydts, S Cottenier
Physical Review B 94 (23), 235418, 2016
592016
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
J Wieme, K Lejaeghere, G Kresse, V Van Speybroeck
Nature communications 9 (1), 1-10, 2018
462018
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47 (V) framework
DEP Vanpoucke, K Lejaeghere, V Van Speybroeck, M Waroquier, ...
The Journal of Physical Chemistry C 119 (41), 23752-23766, 2015
342015
Quasi-1D physics in metal-organic frameworks: MIL-47 (V) from first principles
DEP Vanpoucke, JW Jaeken, S De Baerdemacker, K Lejaeghere, ...
Beilstein journal of nanotechnology 5 (1), 1738-1748, 2014
212014
Ab initio based thermal property predictions at a low cost: An error analysis
K Lejaeghere, J Jaeken, V Van Speybroeck, S Cottenier
Physical Review B 89 (1), 014304, 2014
212014
Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)
L Joos, K Lejaeghere, JM Huck, V Van Speybroeck, B Smit
Energy & Environmental Science 8 (8), 2480-2491, 2015
202015
Ranking the stars: a refined Pareto approach to computational materials design
K Lejaeghere, S Cottenier, V Van Speybroeck
Physical review letters 111 (7), 075501, 2013
202013
Exploring lanthanide doping in UiO-66: a combined experimental and computational study of the electronic structure
K Hendrickx, JJ Joos, A De Vos, D Poelman, PF Smet, V Van Speybroeck, ...
Inorganic chemistry 57 (9), 5463-5474, 2018
192018
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system
K Lejaeghere, S Cottenier, S Claessens, M Waroquier, V Van Speybroeck
Physical Review B 83 (18), 184201, 2011
192011
Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111Cd 245 keV 5/2 …
L Errico, K Lejaeghere, J Runco, SN Mishra, M Rentería, S Cottenier
The Journal of Physical Chemistry C 120 (40), 23111-23120, 2016
152016
Is the error on first-principles volume predictions absolute or relative?
K Lejaeghere, L Vanduyfhuys, T Verstraelen, V Van Speybroeck, ...
Computational Materials Science 117, 390-396, 2016
142016
Charge transfer induced energy storage in CaZnOS: Mn–insight from experimental and computational spectroscopy
JJ Joos, K Lejaeghere, K Korthout, A Feng, D Poelman, PF Smet
Physical Chemistry Chemical Physics 19 (13), 9075-9085, 2017
132017
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
S De Waele, K Lejaeghere, E Leunis, L Duprez, S Cottenier
Journal of Alloys and Compounds 775, 758-768, 2019
62019
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