Manage settings
MENU
About this site
In het Nederlands
Home
Researchers
Projects
Organisations
Publications
Infrastructure
Contact
Research Explorer
Your browser does not support JavaScript or JavaScript is not enabled. Without JavaScript some functions of this webapplication may be disabled or cause error messages. To enable JavaScript, please consult the manual of your browser or contact your system administrator.
Researcher
Kurt Lejaeghere
Profile
Projects
Publications
Activities
Awards & Distinctions
41
Results
2024
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni
Louis Beal
Marnik Bercx
Peter Blaha
Stefan Bluegel
Jens Broeder
Martin Callsen
Stefaan Cottenier
Augustin Degomme
Vladimir Dikan
et al.
A1
Journal Article
in
NATURE REVIEWS PHYSICS
2024
2022
Towards accurate processing-structure-property links using deep learning
Michiel Larmuseau
Koenraad Theuwissen
Kurt Lejaeghere
Lode Duprez
Tom Dhaene
Stefaan Cottenier
A1
Journal Article
in
SCRIPTA MATERIALIA
2022
2020
The Abinit project : impact, environment and recent developments
Xavier Gonze
Bernard Amadon
Gabriel Antonius
Frédéric Arnardi
Lucas Baguet
Jean-Michel Beuken
Jordan Bieder
François Bottin
Johann Bouchet
Eric Bousquet
et al.
A1
Journal Article
in
COMPUTER PHYSICS COMMUNICATIONS
2020
2019
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
Sam De Waele
Kurt Lejaeghere
Elke Leunis
Lode Duprez
Stefaan Cottenier
A1
Journal Article
in
JOURNAL OF ALLOYS AND COMPOUNDS
2019
Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks
Arthur De Vos
Kurt Lejaeghere
Francesco Muniz Miranda
Christian Stevens
Pascal Van Der Voort
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF MATERIALS CHEMISTRY A
2019
Optical properties of isolated and covalent organic framework-embedded ruthenium complexes
Francesco Muniz Miranda
Liesbeth De Bruecker
Arthur De Vos
Flore Vanden Bussche
Christian Stevens
Pascal Van Der Voort
Kurt Lejaeghere
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2019
Thermal unequilibrium of strained black CsPbI3 thin films
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.
A1
Journal Article
in
SCIENCE
2019
2018
Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure
Kevin Hendrickx
Jonas Joos
Arthur De Vos
Dirk Poelman
Philippe Smet
Veronique Van Speybroeck
Pascal Van Der Voort
Kurt Lejaeghere
A1
Journal Article
in
INORGANIC CHEMISTRY
2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks
Jelle Wieme
Kurt Lejaeghere
Georg Kresse
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2018
2017
Charge transfer induced energy storage in CaZnOS:Mn : insight from experimental and computational spectroscopy
Jonas Joos
Kurt Lejaeghere
Katleen Korthout
Ang Feng
Dirk Poelman
Philippe Smet
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2017
Missing linkers : an alternative pathway to UiO-66 electronic structure engineering
Arthur De Vos
Kevin Hendrickx
Pascal Van Der Voort
Veronique Van Speybroeck
Kurt Lejaeghere
A1
Journal Article
in
CHEMISTRY OF MATERIALS
2017
Mn impurities in CaZnOS: insight from luminescence spectroscopy and density functional theory
Jonas Joos
Kurt Lejaeghere
Katleen Korthout
Ang Feng
Dirk Poelman
Philippe Smet
C3
Conference
2017
2016
Electronic structure and applications of CaZnOS:Mn phosphors
Jonas Joos
Kurt Lejaeghere
Ang Feng
Karen Hemelsoet
Philippe Smet
C3
Conference
2016
Error estimates for density-functional theory predictions of surface energy and work function
Sam De Waele
Kurt Lejaeghere
Michael Sluydts
Stefaan Cottenier
A1
Journal Article
in
PHYSICAL REVIEW B
2016
First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors
Arthur De Vos
Kurt Lejaeghere
Danny Vanpoucke
Jonas Joos
Philippe Smet
Karen Hemelsoet
A1
Journal Article
in
INORGANIC CHEMISTRY
2016
Is the error on first-principles volume predictions absolute or relative?
Kurt Lejaeghere
Louis Vanduyfhuys
Toon Verstraelen
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
COMPUTATIONAL MATERIALS SCIENCE
2016
Luminescence of Mn in CaZnOS : from energy levels to applications
Jonas Joos
Ang Feng
Kurt Lejaeghere
Karen Hemelsoet
Philippe Smet
C3
Conference
2016
Orthogonal band gap engineering in Zr based MOFs
Arthur De Vos
Kevin Hendrickx
Sven Rogge
Kurt Lejaeghere
Veronique Van Speybroeck
C3
Conference
2016
Precision of electric-field gradient predictions by density functional theory and implications for the nuclear quadrupole moment and its error bar of the Cd-111 245 keV 5/2(+) level
Leonardo Errico
Kurt Lejaeghere
Jorge Runco
SN Mishra
Mario Renteria
Stefaan Cottenier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2016
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere
G Bihlmayer
T Bjorkman
P Blaha
S Blugel
V Blum
D Caliste
IE Castelli
SJ Clark
A Dal Corso
et al.
A1
Journal Article
in
SCIENCE
2016
Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
Kevin Hendrickx
Arthur De Vos
Kurt Lejaeghere
Pascal Van Der Voort
Veronique Van Speybroeck
C3
Conference
2016
2015
Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)
Lennart Joos
Kurt Lejaeghere
JM Huck
Veronique Van Speybroeck
B Smit
A1
Journal Article
in
ENERGY & ENVIRONMENTAL SCIENCE
2015
Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Kurt Lejaeghere
Veronique Van Speybroeck
C3
Conference
2015
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
Danny Vanpoucke
Kurt Lejaeghere
Veronique Van Speybroeck
Michel Waroquier
An Ghysels
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2015
Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
Kevin Hendrickx
Danny Vanpoucke
Karen Leus
Kurt Lejaeghere
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Pascal Van Der Voort
Karen Hemelsoet
C3
Conference
2015
Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
Kevin Hendrickx
Danny Vanpoucke
Karen Leus
Kurt Lejaeghere
Andy Van Yperen-De Deyne
Veronique Van Speybroeck
Pascal Van Der Voort
Karen Hemelsoet
A1
Journal Article
in
INORGANIC CHEMISTRY
2015
2014
Ab initio based thermal property predictions at a low cost : an error analysis
Kurt Lejaeghere
Jan Jaeken
Veronique Van Speybroeck
Stefaan Cottenier
A1
Journal Article
in
PHYSICAL REVIEW B
2014
Ab initio screening of suitable tungsten alloys as first-wall material in nuclear fusion reactors
Kurt Lejaeghere
Veronique Van Speybroeck
Stefaan Cottenier
Dissertation
2014
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
A1
Journal Article
in
CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES
2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Kurt Lejaeghere
An Ghysels
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2014
Quasi-1D physics in breathing metal-organic frameworks
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Veronique Van Speybroeck
Kurt Lejaeghere
C3
Conference
2014
Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles
Danny Vanpoucke
Jan Jaeken
Stijn De Baerdemacker
Kurt Lejaeghere
Veronique Van Speybroeck
A1
Journal Article
in
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
2014
Tailoring metal-organic frameworks for adsorption applications
Danny Vanpoucke
Toon Verstraelen
Matthias Vandichel
An Ghysels
Kurt Lejaeghere
Veronique Van Speybroeck
C3
Conference
2014
2013
An extended Pareto approach to computational materials design
Kurt Lejaeghere
Stefaan Cottenier
Veronique Van Speybroeck
C3
Conference
2013
Ranking the stars : a refined Pareto approach to computational materials design
Kurt Lejaeghere
Stefaan Cottenier
Veronique Van Speybroeck
A1
Journal Article
in
PHYSICAL REVIEW LETTERS
2013
2012
Finding candidate materials for the first wall of fusion reactors by an inverse strategy
Kurt Lejaeghere
Stefaan Cottenier
Michel Waroquier
Veronique Van Speybroeck
C3
Conference
2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison
Kurt Lejaeghere
Guido Van Oost
Veronique Van Speybroeck
Stefaan Cottenier
C3
Conference
2012
The ground state elemental crystals as a benchmark set for solid state DFT properties
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
C3
Conference
2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
C3
Conference
2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy
Kurt Lejaeghere
Veronique Van Speybroeck
Guido Van Oost
Stefaan Cottenier
C3
Conference
2012
2011
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures : the Fe-Mo system
Kurt Lejaeghere
Stefaan Cottenier
Serge Claessens
Michel Waroquier
Veronique Van Speybroeck
A1
Journal Article
in
PHYSICAL REVIEW B
2011