Kurt Lejaeghere

  • Solid-state density-functional theory
  • Screening studies and data mining
  • Validation and verification of computational methods
  • Mechanical and electronic properties of modular materials (metal-organic frameworks, ...)
  • Materials for fusion reactors
  • Bulk metallic glasses
  • Embedding of impurities in metal host lattices

--- Nominated for the Eos Pipet 2016, awarded by Eos Magazine for promising young researchers. --- First author of "Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals" (Crit. Rev. Solid State) and "Reproducibility in density functional theory calculations of solids" (Science). Please visit http://molmod.ugent.be/DeltaCodesDFT/ for more information. --- Nature Materials has dedicated its column 'Material Witness' to our article about the minimum win fraction as a post-Pareto search criterion. --- Ir. Kurt Lejaeghere has received the 14th FEA PhD Symposium Best Poster Award presented by Atlas Copco (2013) for the poster "A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors" (authors K. Lejaeghere, S. Cottenier and V. Van Speybroeck). Ir. Kurt Lejaeghere has received a Umicore Award 2010 for his master thesis "Modellering van de mengingsenthalpie voor de ontwikkeling van nieuwe 'bulk metallic glasses' (BMG)" supervised by Prof. Dr. ir. Veronique Van Speybroeck and Dr. Stefaan Cottenier at the Center for Molecular Modeling. Ir. Kurt Lejaeghere has received the ArcelorMittal prize 2009-2010 for his master thesis, titled "Modellering van de mengingsenthalpie voor de ontwikkeling van nieuwe 'bulk metallic glasses' (BMG)" supervised by Prof. Dr. ir. Veronique Van Speybroeck and Dr. Stefaan Cottenier at the Center for Molecular Modeling. On the 3rd of July 2010 ir. Kurt Lejaeghere has been rewarded with the Boulvin-Van Engelen prize by AIG for his excellent student career so far.

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A1 Publications

Published

2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows , E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, G. Kresse, T. D. Kühne, K. Lejaeghere, G. K. H. Madsen, M. Marsman, N. Marzari, G. Michalicek, H. Mirhosseini, T. M. A. Müller, G. Petretto, C. J. Pickard, S. Poncé, G.-M. Rignanese, O. Rubel, T. Ruh, M. Sluydts, D. E. P. Vanpoucke, S. Vijay, M. Wolloch, D. Wortmann, A. V. Yakutovich, J. Yu, A. Zadoks, B. Zhu, G. Pizzi , Nature Reviews Physics , 2023

2022

Towards accurate processing-structure-property links using deep learning , M. Larmuseau, K. Theuwissen, K. Lejaeghere, L. Duprez, T. Dhaene, S. Cottenier , Scripta Materialia , 211, 114478 , 2022 , IF: 5.611

2020

The ABINIT project: Impact, environment and recent developments , X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charraud, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, P. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D.R. Hamann, G. Hautier, X. He, N. Helbig, N.A.W. Holzwarth, Y. Jia, F. Jollet, W. Lafargue-Dit-Hauret, K. Lejaeghere, M.A.L. Marques, A. Martin, C. Martins, H.P.C. Miranda, F. Naccarato, K. Persson, G. Petretto, V. Planes, Y. Pouillon, S. Prokhorenko, F. Ricci, G.-M. Rignanese, A.H. Romero, M.M. Schmitt, M. Torrent, M.J. van Setten, B. Van Troeye, M.J. Verstraete, G. Zérah, J.W. Zwanziger , Computer Physics Communications , 248, 107042 , 2020 , IF: 3.309 , 2/55 [Q1]

2019

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes , F. Muniz-Miranda, L. De Bruecker, A. De Vos, F. Vanden Bussche, C.V. Stevens, P. Van der Voort, K. Lejaeghere, V. Van Speybroeck , Journal of Physical Chemistry A , 123 (32), 6854-6867 , 2019 , IF: 2.600 , 15/37 [Q2]
Thermal unequilibrium of strained black CsPbI3 thin films , J.A. Steele, H. Jin, I. Dovgaliuk, R.F. Berger, T. Braeckevelt, H. Yuan, C. Martin, E. Solano, K. Lejaeghere, S.M.J. Rogge, C. Notebaert, W. Vandezande, K.P.F. Janssen, B. Goderis, E. Debroye, Y.-K. Wang, Y. Dong, D. Ma, M. Saidaminov, H. Tan, Z. Lu, V. Dyadkin, D. Chernyshov, V. Van Speybroeck, E.H. Sargent, J. Hofkens, M. Roeffaers , Science , 365 (6454), 679-684 , 2019 , IF: 41.845 , 2/71 [Q1]
Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks , A. De Vos, K. Lejaeghere, F. Muniz-Miranda, C. Stevens, P. Van der Voort, V. Van Speybroeck , Journal of Materials Chemistry A , 7, 8433-8442 , 2019 , IF: 11.301 , 8/112 [Q1]
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 , IF: 3.779 , 4/75 [Q1]

2018

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, 4899 , 2018 , IF: 12.353 , 3/64 [Q1]
Exploring lanthanide doping in UiO-66: a combined experimental and computational study of the electronic structure , K. Hendrickx, J.J. Joos, A. De Vos, D. Poelman, P. F. Smet, V. Van Speybroeck, P. Van der Voort, K. Lejaeghere , Inorganic Chemistry , 57, 5463-5474 , 2018 , IF: 4.857 , 4/46 [Q1]

2017

Charge transfer induced energy storage in CaZnOS:Mn - insight from experimental and computational spectroscopy , J.J. Joos, K. Lejaeghere, K. Korthout, A. Feng, D. Poelman, P. F. Smet , Physical Chemistry Chemical Physics (PCCP) , 19 (13), 9075-9085 , 2017 , IF: 4.123 , 6/35 [Q1]
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , Chemistry of Materials , 29 (7), 3006–3019 , 2017 , IF: 9.466 , 15/275 [Q1]

2016

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 , Vol. 94, Iss. 23 — 15 December 2016 , 2016 , IF: 3.718 , 16/67 [Q1]
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+ Level , L.A. Errico, K. Lejaeghere, J. Runco, S.N. Mishra, M. Renteria, S. Cottenier , Journal of Physical Chemistry C , 120 (40), 23111-23120 , 2016 , IF: 4.509 , 40/271 [Q1]
Is the error on first-principles volume predictions absolute or relative? , K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier , Computational Materials Science , 117, 390-396 , 2016 , IF: 2.086 , 100/271 [Q2]
Reproducibility in density functional theory calculations of solids , K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier , Science , 351 (6280), 1415-aad3000-7 , 2016 , IF: 34.661 , 2/63 [Q1]
First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , Inorganic Chemistry , 55 (5), 2402–2412 , 2016 , IF: 4.820 , 4/46 [Q1]

2015

Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework , D.E.P. Vanpoucke, K. Lejaeghere, V. Van Speybroeck, M. Waroquier, A. Ghysels , Journal of Physical Chemistry C , 119, 23752-23766 , 2015 , IF: 4.509 , 38/271 [Q1]
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Energy & Environmental Science , 8, 2480-2491 , 2015 , IF: 25.427 , 1/225 [Q1]

2014

Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 , IF: 2.670 , 52/259 [Q1]
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, 014304 , 2014 , IF: 3.736 , 14/67, Q1
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 , IF: 6.450 , 24/259 [Q1]

2013

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 , IF: 7.728 , 6/77 [Q1]

2011

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, 184201 , 2011 , IF: 3.691 , 13/69 [Q1]

Other Publications

B publications

2020

The uncertainty pyramid for electronic-structure methods , K. Lejaeghere , in "Uncertainty Quantification in Multiscale Materials Modeling", Eds. D.L. McDowell and Y. Wang, Elsevier , ISBN 9780081029411 , 2020

Dissertations

(D1) , Ab Initio Screening of Suitable Tungsten Alloys as First-Wall Material in Nuclear Fusion Reactors , K. Lejaeghere , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier , 21/05/2014
(D2) , Modellering van de mengingsenthalpie voor de ontwikkeling van nieuwe `bulk metallic glasses' (BMG) , K. Lejaeghere , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier , 2010

Keynote / Plenary / Invited talks

2022 - 2024

Invited talk
Testing the hell out of DFT codes with virtual oxides , S. Cottenier, M. Callsen, K. Lejaeghere, M. Sluydts, T. Ruh , https://www.dft2022.be/ , Brussels, Belgium , Sun, 28/08/2022 to Fri, 02/09/2022

2018

Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018
Invited talk
Speeding up materials discovery and design: from high-throughput screening to machine learning , M. Sluydts, M. Larmuseau, K. Dumon, T. Crepain, K. Lejaeghere, S. Cottenier , MSNANO-18 , Faisalabad, Pakistan , Mon, 19/02/2018 to Tue, 20/02/2018

2017

Invited talk
Six unconvenient truths about DFT uncertainty quantification , K. Lejaeghere , IPAM Workshop ELWS4: Uncertainty Quantification for Stochastic Systems and Applications , Los Angeles, USA , Mon, 13/11/2017 to Fri, 17/11/2017
Invited talk
The Delta project: current status and future directions , K. Lejaeghere, S. Cottenier, the Delta collaboration , Abidev 2017 , Fréjus, France , Tue, 09/05/2017 to Fri, 12/05/2017

2016

Invited talk
Orthogonal band gap engineering of UiO-66 frameworks through active control of defects , K. Lejaeghere, A. De Vos, K. Hendrickx, S.M.J. Rogge, P. Van der Voort, V. Van Speybroeck , EMN Meeting 2016 on Active Matter , Las Vegas, NV, USA , Mon, 10/10/2016 to Fri, 14/10/2016
Invited talk
Density-functional theory and experiment: a match made in heaven or in hell? , K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, the Delta collaboration, S. Cottenier , EMN Meeting 2016 on Computation and Theory , Las Vegas, NV, USA , Mon, 10/10/2016 to Fri, 14/10/2016
Invited talk
Error overload? Dealing with DFT uncertainty , K. Lejaeghere , visit to the group of Prof. Jörg Neugebauer at MPIE Düsseldorf , Düsseldorf, Germany , Tue, 14/06/2016
Invited talk
Quality Control: Has Your DFT Code Been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , 2016 TMS Annual Meeting & Exhibition , Nashville, TN, USA , Sun, 14/02/2016 to Thu, 18/02/2016

2015

Invited talk
Introduction to theoretical methods for calculating structure and properties of framework materials , K. Lejaeghere , DEFNET workshop 1 & 2 - Introduction to porous materials , Heverlee, Belgium , Tue, 01/12/2015 to Wed, 02/12/2015
Invited talk
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Visit group of Prof. Geoffroy Hautier , Louvain-la-Neuve , Tue, 23/06/2015
Invited talk
DFT and experiment: a match made in heaven or in hell? , K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier , Abidev2015 , Liège, Belgium , Tue, 28/04/2015 to Thu, 30/04/2015

2014

Invited talk
Ab initio modeling for the design of TCO’s: structural properties , K. Rijpstra, K. Lejaeghere, M. Waroquier, V. Van Speybroeck, S. Cottenier , The future of transparent conducting oxides , Hasselt, Belgium , Tue, 26/08/2014
Invited talk
The Delta parameter: which precision has a meaning on physical results? , S. Cottenier, K. Lejaeghere, V. Van Speybroeck , (presenting author: S. Cottenier), Pseudopotentials and PAW atomic data: beyond a "black art"? , Paris, France , Tue, 28/01/2014 to Wed, 29/01/2014
Invited talk
How to validate pseudopotentials? Methods of comparison , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?' , Paris, France , Tue, 28/01/2014 to Wed, 29/01/2014
Invited talk
DFT vs. reality: the error budget , S. Cottenier, K. Lejaeghere, J. Jaeken, V. Van Speybroeck , International workshop on computational physics and materials science ("Total energy and force methods") , Lausanne, Switzerland , Thu, 09/01/2014 to Sat, 11/01/2014

2013

Invited talk
DFT-based Thermal Properties: Three Levels of Error Management , K. Lejaeghere , Workshop on Uncertainty Quantification in Materials Modeling , Minneapolis, MN, USA , Mon, 16/12/2013 to Tue, 17/12/2013
Invited talk
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs , Gaithersburg, MD, USA , Tue, 13/08/2013 to Wed, 14/08/2013
Invited talk
Inverse Materials Design for Tungsten Alloys , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author S. Cottenier) International Workshop on High-throughput Materials Development , Ghent, Belgium , Tue, 11/06/2013 to Wed, 12/06/2013

2012

Invited talk
Finding candidate materials for the first wall of fusion reactors by an inverse strategy , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , (presenting author S. Cottenier) MRS Fall Meeting , Boston, USA , Sun, 25/11/2012 to Fri, 30/11/2012
Invited talk
Error bars for solid-state density-functional theory predictions , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Mon, 01/10/2012 to Fri, 05/10/2012
Invited talk
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives , Lausanne, Switzerland , Wed, 05/09/2012 to Fri, 07/09/2012
Invited talk
Error bars on DFT predictions: sense or nonsense? , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier), 19th WIEN2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012

2011

Invited talk
Computational materials design for electricity generation in the 22nd century , S. Cottenier, K. Lejaeghere, V. Van Speybroeck , (presenting author S. Cottenier) 4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials , La Plata (Argentina) , Wed, 02/11/2011 to Fri, 04/11/2011

Talks

2018

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , J. Wieme, K. Lejaeghere, L. Vanduyfhuys, R. Demuynck, S.M.J. Rogge, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
First-principles insight into Heterogeneous Photocatalysis at photoactive Ru-complexes on Covalent Triazine Frameworks , A. De Vos, K. Lejaeghere, F. Muniz-Miranda, P. Van der Voort, V. Van Speybroeck , 6th International Conference on Metal-Organic Frameworks , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , K. Lejaeghere, J. Wieme, G. Kresse, V. Van Speybroeck , COMDI 2018 , Lausanne, Switserland , Mon, 10/09/2018 to Wed, 12/09/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
How many materials are left to discover? An exploration of quaternary space , M. Sluydts, M. Larmuseau, K. Dumon, T. Crepain, K. Lejaeghere, S. Cottenier , International Workshop on Machine Learning for Materials Science 2018 , Aalto, Finland , Thu, 03/05/2018 to Fri, 04/05/2018
How many materials are left to discover? An exploration of quaternary space , M. Sluydts, M. Larmuseau, T. Crepain, K. Dumon, K. Lejaeghere, S. Cottenier , ML4MS Conference , Espoo, Finland , 19 , Thu, 03/05/2018 to Fri, 04/05/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy , K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck , From Electrons to Phase Transitions , Vienna, Austria , Wed, 04/04/2018 to Fri, 06/04/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha , AHPC18 , Linz, Austria , Mon, 19/02/2018 to Wed, 21/02/2018

2017

A density-functional theory investigation of γ-Fe4N, α''-Fe16N2 and ε-Fe3N1+y precipitates in an Fe-N solid solution , S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Mn impurities in CaZnOS: insight from luminescence spectroscopy and density functional theory , J.J. Joos, K. Lejaeghere, K. Korthout, A. Feng, D. Poelman, P.F. Smet , Workshop on Charge Trapping Defects in Semiconductors and Insulators , York, UK , Mon, 20/03/2017 to Tue, 21/03/2017

2016

Density-functional theory and experiment: a match made in heaven or in hell? , K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier , ICAMM 2016 , Rennes, France , Mon, 05/09/2016 to Wed, 07/09/2016
Electronic structure and applications of CaZnOS:Mn phosphors , J.J. Joos, K. Lejaeghere, A. Feng, K. Hemelsoet, P.F. Smet , 6th International Conference on Excited States of Transition Elements , Polanica-Zdrój, Poland , Sun, 21/08/2016 to Fri, 26/08/2016
Orthogonal band gap engineering in Zr based MOFs , A. De Vos, K. Hendrickx, S.M.J. Rogge, K. Lejaeghere, V. Van Speybroeck , IAP-WP2 meeting , Zwijnaarde, Belgium , Fri, 17/06/2016
Luminescence of Mn in CaZnOS: from energy levels to applications , J.J. Joos, A. Feng, K. Lejaeghere, K. Hemelsoet, P.F. Smet , 19th International Conference on Defects in Insulating Materials , Lyon, France , Fri, 10/06/2016 to Wed, 15/06/2016

2015

'Bringing DFT codes back to the test bench: what did we learn? , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015

2014

An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Tailoring Metal-organic frameworks for adsorption applications , D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions , K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014

2013

An extended Pareto approach to computational materials design , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author K. Lejaeghere) DPG Spring Meeting , Regensburg, Germany , p. 390 , Mon, 11/03/2013 to Fri, 15/03/2013

2012

The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author S. Cottenier) ICAMM 2012 & VASP Workshop , Nantes, France , p. 34-35 , Mon, 11/06/2012 to Sat, 16/06/2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier) Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012) , Ringberg Castle (Tegernsee, Germany) , p. 59 , Sun, 29/04/2012 to Fri, 04/05/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere , TEC PhD meeting , Mol, Belgium , Thu, 26/01/2012

2011

Ab initio screening of suitable tungsten alloys as first wall material in nuclear fusion reactors , K. Lejaeghere , PhD Day UG / FZJ / SCK.CEN , Juelich, Germany , Thu, 20/01/2011

Posters

2020

Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , MolSim-2020: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020

2019

Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , 5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19) , Lausanne, Switzerland , Mon, 30/09/2019 to Wed, 02/10/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , ICAMM conference , Rennes, France , Mon, 01/07/2019 to Wed, 03/07/2019
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , K. Lejaeghere, J. Wieme, G. Kresse, V. Van Speybroeck , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Insight in heterogeneous photocatalysis by anchoring a photoactive Ru-complex on a Covalent Triazine Framework , A. De Vos, K. Lejaeghere, F. Muniz-Miranda, P. Van der Voort, V. Van Speybroeck , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019

2018

Insight in heterogeneous photo catalysis by anchoring a photo active Ru-complex on a Covalent Triazine Framework , A. De Vos, F. Muniz-Miranda, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha , QCB13 , Brussels, Belgium , Tue, 30/01/2018

2017

Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , J. Wieme, K. Lejaeghere, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , J. Wieme, K. Lejaeghere, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
A Multionjective search for alternative tungsten alloys in nuclear fusion , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017

2016

A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution , S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
Error estimates for density-functional theory predictions of surface energy and work function , S. De Waele, K. Lejaeghere, M. Sluydts, S. Cottenier , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, A. De Vos, K. Lejaeghere, P. Van der Voort, V. Van Speybroeck , Annual IAP meeting , Liège, Belgium , Mon, 12/09/2016
Quality control: Has your DFT code been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , IAP Annual Meeting , Liège, Belgium , Mon, 12/09/2016
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , MolSim 2016: Understanding Molecular Simulations , Amsterdam, Netherland , Wed, 06/01/2016 to Fri, 15/01/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , MolSim , Amsterdam, Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016

2015

'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, D.E.P. Vanpoucke, K. Lejaeghere, J.J. Joos, P.F. Smet, K. Hemelsoet , IAP Annual meeting , Hasselt , Fri, 11/09/2015
'Quality control: Has your DFT code been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015 , Krutyń, Poland , Sun, 14/06/2015 to Sat, 20/06/2015
Carbon Capture Turned Upside Down with HALD: High-temperature Adsorption & Low-temperature Desorption , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Gordon Research Conference , Easton, MA, USA , Sun, 31/05/2015 to Fri, 05/06/2015
Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47 , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Belgian Physical Society Meeting 2015 , Liège, Belgium , Wed, 13/05/2015
the Delta-benchmark: precision assessment of DFT solid state codes , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany , Sun, 01/02/2015 to Thu, 05/02/2015
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany , Sun, 01/02/2015 to Thu, 05/02/2015

2014

Quasi-1D physics in breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, V. Van Speybroeck, K. Lejaeghere , DZA 2014 meeting , Ghent, Belgium , Tue, 07/10/2014
The 245 keV level of 111Cd: nuclear quadrupole moment and its error bar , L. Errico, K. Lejaeghere, J. Runco, M. Renteria, S. Cottenier , 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014) , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, A. Ghysels, M. Waroquier, V. Van Speybroeck , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014

2013

A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013 , Ghent, Belgium , Fri, 06/12/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , (presenting author: S. Cottenier), 20th Wien2k Workshop , State College (PA), USA , Mon, 12/08/2013 to Thu, 15/08/2013
Materials for Energy: The Role of Computational Materials Design , K. Lejaeghere, K. Rijpstra, M. Sluydts, J. Jaeken, M. Waroquier, V. Van Speybroeck, S. Cottenier , (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge , Brussels, Belgium , Sat, 20/04/2013

2012

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author: K. Lejaeghere), BPS 2012 , Brussels, Belgium , Wed, 30/05/2012
The ground state elemental crystals as a benchmark set for solid state DFT properties , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , DFTM2012 , Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , QCB10 , Brussels, Belgium , Fri, 10/02/2012

2011

Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , Umicore Scientific Awards Ceremony , Brussels, Belgium , Thu, 31/03/2011

2010

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, M. Waroquier, V. Van Speybroeck , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Computationele zoektocht naar een waardig alternatief voor staal , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , ie-prijzen 2010 , Brussels, Belgium , Thu, 25/11/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , CAMD Summer School 2010 , Lyngby, Denmark , Sat, 14/08/2010 to Fri, 20/08/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck , OCAS PhD Day , Zelzate, Belgium , Thu, 10/06/2010

Funding