- 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.
Publications
A1 publications
Published
2024
Nature Reviews Physics 2024. 6(1): 45 - 58. IF: 44.8 1/179 [Q1]
2022
Scripta Materialia 2022.
2020
Computer Physics Communications 2020.
2019
Science 2019. 365(6454): 679 - 684.
Journal of Physical Chemistry A 2019. 123(32): 6854 - 6867.
Journal of Materials Chemistry A 2019. 7(14): 8433 - 8442. IF: 11.301 8/112 [Q1]
Journal of Alloys and Compounds 2019.
2018
Nature Communications 2018. 9: 4899.
Inorganic Chemistry 2018. 57(9): 5463 - 5474.
2017
Chemistry of Materials 2017. 29(7): 3006 - 3019.
Physical Chemistry Chemical Physics 2017. 19(13): 9075-9085.
2016
Physical Review B 2016.
Journal of Physical Chemistry C 2016. 120(40): 23111-23120.
Computational Materials Science 2016. 117: 390 - 396.
Science 2016. 351(6280): aad3000. IF: 56.9 2/73 [Q1] (IF & ranking 2022)
Inorganic Chemistry 2016. 55(5): 2402 - 2412.
2015
Inorganic Chemistry 2015. 54(22): 10701 - 10710. IF: 4.6 5/42 [Q1]
Journal of Physical Chemistry C 2015. 119(41): 23752 - 23766. IF: 3.7 157/344 [Q2]
Energy & Environmental Science 2015. 8(8): 2480 - 2491.
2014
Beilstein Journal of Nanotechnology 2014. 5: 1738 - 1748. IF: 2.670 53/260 [Q1]
Physical Review B 2014. 89(1): 014304. IF: 3.736 14/67 [Q1]
Critical Reviews in Solid State and Materials Sciences 2014. 39(1): 1 - 24. IF: 6.450 24/260 [Q1]
2013
Physical Review Letters 2013. 111(7): 075501.
2011
Physical Review B 2011. 83(18): 184201.
Other publications
Books [B1/B2/B3]
Book chapter
In Uncertainty Quantification in Multiscale Materials Modeling, Elsevier, 2020. 41 - 74. ISBN/ISSN: 9780081029411
Dissertations [MSc and PhD]
PhD thesis
2014
Doctor of Engineering: Physics, 21/05/2014.
Master thesis
2010
Master of Science in Engineering Physics, 2010.
Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]
Invited talks
2022
19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022
2018
CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018
MSNANO-18, Faisalabad, PK, 19/02/2018 - 20/02/2018
2017
IPAM Workshop ELWS4: Uncertainty Quantification for Stochastic Systems and Applications, Los Angeles, US, 13/11/2017 - 17/11/2017
Abidev 2017, Fréjus, FR, 09/05/2017 - 12/05/2017
2016
EMN Meeting 2016 on Computation and Theory, Las Vegas, US, 10/10/2016 - 14/10/2016
EMN Meeting 2016 on Active Matter, Las Vegas, US, 10/10/2016 - 14/10/2016
visit to the group of Prof. Jörg Neugebauer at MPIE Düsseldorf, Düsseldorf, DE, 14/06/2016
2016 TMS Annual Meeting & Exhibition, Nashville, US, 14/02/2016 - 18/02/2016
2015
DEFNET workshop 1 & 2 - Introduction to porous materials, Heverlee, BE, 01/12/2015 - 02/12/2015
Visit group of Prof. Geoffroy Hautier, Louvain-la-Neuve, BE, 23/06/2015
Abidev2015, Liège, BE, 28/04/2015 - 30/04/2015
2014
The future of transparent conducting oxides, Hasselt, BE, 26/08/2014
International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne, CH, 09/01/2014 - 11/01/2014
CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, FR, 28/01/2014 - 29/01/2014
CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, FR, 28/01/2014 - 29/01/2014
2013
IMA Hot Topics Workshop Uncertainty Quantification in Materials Modeling, Minneapolis, US, 16/12/2013 - 17/12/2013
NIST Workshop on Atomistic Simulations for Industrial Needs, Gaithersburg, US, 13/08/2013 - 14/08/2013
International Workshop on High-throughput Materials Development, Ghent, BE, 11/06/2013 - 12/06/2013
2012
MRS Fall Meeting, Boston, US, 25/11/2012 - 30/11/2012
17th ETSF Workshop on Electronic Excitations, Coimbra, PT, 02/10/2012 - 05/10/2012
19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012
CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives, Lausanne, CH, 05/09/2012 - 07/09/2012
2011
4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials, La Plata, AR, 02/11/2011 - 04/11/2011
Talks
2018
MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018
MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018
COMDI 2018, Lausanne, CH, 10/09/2018 - 12/09/2018
ML4MS 2018 Conference, Espoo, FI, 03/05/2018 - 04/05/2018
Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018
From Electrons to Phase Transitions, Vienna, AT, 04/04/2018 - 06/04/2018
AHPC18, Linz, AT, 19/02/2018 - 21/02/2018
2017
EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017
Workshop on Charge Trapping Defects in Semiconductors and Insulators, York, GB, 20/03/2017
2016
ICAMM 2016, Rennes, FR, 05/09/2016 - 07/09/2016
6th International Conference on Excited States of Transition Elements, Polanica-Zdrój, PL, 21/08/2016 - 26/08/2016
IAP-WP2 meeting, Zwijnaarde, BE, 17/06/2016
19th International Conference on Defects in Insulating Materials, Lyon, FR, 10/06/2016 - 15/06/2016
2015
Psi-k 2015, Donostia-San Sebastián, ES, 07/09/2015 - 10/09/2015
2014
E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014
E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014
E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014
2013
DPG Spring Meeting, Regensburg, DE, 11/03/2013 - 15/03/2013
2012
ICAMM 2012 & VASP Workshop, Nantes, FR, 11/06/2012 - 16/06/2012
Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012), Tegernsee, DE, 29/04/2012 - 04/05/2012
TEC PhD meeting, Mol, BE, 26/01/2012
2011
PhD Day UG / FZJ / SCK.CEN, Julich, DE, 20/01/2011
Posters
2020
MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020
2019
5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19), Lausanne, CH, 30/09/2019 - 02/10/2019
ICAMM2019, Rennes, FR, 01/07/2019 - 03/07/2019
MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019
MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019
2018
Computational spectroscopy: bridging theory and experiment, Como, IT, 09/09/2018 - 14/09/2018
QCB13, Brussels, BE, 30/01/2018
2017
EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017
EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017
2016
ADIS 2016, Tegernsee, DE, 03/10/2016 - 07/10/2016
ADIS 2016, Tegernsee, DE, 03/10/2016 - 07/10/2016
Annual IAP meeting (2016), Liège, BE, 12/09/2016
Annual IAP Meeting IAP-PAI P7/05, Liège, BE, 12/09/2016
MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016
MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016
2015
Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015
Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015
Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015
Psi-k 2015, Donostia-San Sebastián, ES, 07/09/2015 - 10/09/2015
Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015
XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015, Krutyn, PL, 14/06/2015 - 20/06/2015
Gordon Research Conference Carbon Capture Utilization & Storage, Eaton, US, 31/05/2015 - 05/06/2015
Belgian Physical Society Meeting 2015, Liège, BE, 13/05/2015
CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, Berlin, DE, 01/02/2015 - 05/02/2015
CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, Berlin, DE, 01/02/2015 - 05/02/2015
2014
Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014
17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014), Canberra, AU, 21/09/2014 - 26/09/2014
Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014
2013
14th UGent FEA PhD Symposium , Ghent, BE, 06/12/2013
20th Wien2k Workshop, Penn State University, State College, US, 12/08/2013 - 15/08/2013
Colloquium Physics and the Energy Challenge, Brussels, BE, 20/04/2013
2012
BPS 2012, Brussels, BE, 30/05/2012
DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012
QCB10, Brussels, BE, 10/02/2012
2011
Umicore Scientific Awards Ceremony 2011, Brussels, BE, 31/03/2011 - 31/03/2011
2010
FirW PhD symposium 2010, Ghent, BE, 01/12/2010
ie-prijzen 2010, Brussels, BE, 25/11/2010 - 25/11/2010
CAMD Summer School 2010, Lyngby, DK, 14/08/2010 - 20/08/2010
OCAS PhD Day 2010, Zelzate, BE, 10/06/2010 - 10/06/2010
