Kurt Lejaeghere

OnderzoeksCentrum voor de Aanwending van Staal — Belgium

Chemistry · Physical Sciences

18h-index4.2kcitations48works1.02yr avg
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Research Topics

Metal-Organic Frameworks: Synthesis and Applications(12), Machine Learning in Materials Science(9), X-ray Diffraction in Crystallography(9), Advanced Chemical Physics Studies(8), Crystallography and molecular interactions(5)

Publications48 total

Machine learning for complex microstructures - latent features as an alternative to physical features in steel structure-property relationships
Materials Characterization·2025· 1 cited
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Nature Reviews Physics·2023· 64 citedOpen Access
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
arXiv (Cornell University)·2023· 5 citedOpen Access
Towards accurate processing-structure-property links using deep learning
Scripta Materialia·2022· 14 cited
Contributors
Elsevier eBooks·2020
The uncertainty pyramid for electronic-structure methods
Elsevier eBooks·2020· 8 cited
The Abinitproject: Impact, environment and recent developments
Computer Physics Communications·2019· 696 citedOpen Access
Thermal unequilibrium of strained black CsPbI <sub>3</sub> thin films
Science·2019· 626 citedOpen Access
Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes
The Journal of Physical Chemistry A·2019· 11 citedOpen Access
Electronic properties of heterogenized Ru(<scp>ii</scp>) polypyridyl photoredox complexes on covalent triazine frameworks
Journal of Materials Chemistry A·2019· 10 citedOpen Access
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
Nature Communications·2018· 125 citedOpen Access
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
Journal of Alloys and Compounds·2018· 11 citedOpen Access
Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure
Inorganic Chemistry·2018· 69 citedOpen Access
Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering
Chemistry of Materials·2017· 273 citedOpen Access
Mn impurities in CaZnOS: insight from luminescence spectroscopy and density functional theory
Ghent University Academic Bibliography (Ghent University)·2017Open Access
Charge transfer induced energy storage in CaZnOS:Mn – insight from experimental and computational spectroscopy
Physical Chemistry Chemical Physics·2017· 35 citedOpen Access
Error estimates for density-functional theory predictions of surface energy and work function
Physical review. B./Physical review. B·2016· 137 citedOpen Access
Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the<sup>111</sup>Cd 245 keV 5/2<sup>+</sup>Level
The Journal of Physical Chemistry C·2016· 27 citedOpen Access
Reproducibility in density functional theory calculations of solids
Science·2016· 1.6k citedOpen Access
Is the error on first-principles volume predictions absolute or relative?
Computational Materials Science·2016· 17 citedOpen Access
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Frequent Co-authors

Véronique Van Speybroeck(32), Stefaan Cottenier(17), Danny E. P. Vanpoucke(15), Jan Jaeken(10), Stijn De Baerdemacker(9), Arthur De Vos(7), Pascal Van Der Voort(6), Jonas Joos(6), Philippe F. Smet(6), Kevin Hendrickx(5), Matteo Giantomassi(4), Georg Kresse(4), Gian‐Marco Rignanese(4), Karen Hemelsoet(4), Michel Waroquier(4), Ang Feng(4), G. Van Oost(4), Peter Blaha(3), Luigi Genovese(3), Martijn Marsman(3)