Stefaan Cottenier

Stefaan Cottenier has been educated as an experimental physicist and got his PhD in 1997 from the Institute for Nuclear and Radiation Physics (KU Leuven, Belgium) for condensed matter research with hyperfine interaction methods. He kept working there until 2007, gradually evolving from experimental to computational research, taking advantage of the new possibilities offered by general-purpose DFT simulation codes. After a one-year stay at a computational materials engineering group at RWTH Aachen University, he joined in 2008 the Center for Molecular Modeling at Ghent University and is since 2011 affiliated to the Department of Materials Science and Engineering as well. His research mission is to apply methods that have originally been developed in the theoretical condensed matter community to problems that are relevant for materials science, if possible with a link to iron and steel. Stefaan holds the OCAS Endowed Chair in Computational Materials Science. Stefaan has a special interest in the methodology of teaching and the didactics of online teaching, and he uses insights from this field to train new generations of materials scientists in the use of quantum-based simulation tools for solids.

open online courses:

www.compmatphys.org

www.hyperfinecourse.org

Stefaan's lectures and talks on Youtube.

Publications

A1 publications

Published

2026

[A1 Publication] Crystallographic control of hydrogen ingress in bcc-iron: Insights from ab initio simulations

Authors

Meier L.; Bhatti A. I.; Kestens L. A. I.; Cottenier S.

International Journal of Hydrogen Energy 2026. 201: 152840. IF: 8.3 39/182 [Q1] (IF & ranking 2024)

https://doi.org/10.1016/j.ijhydene.2025.152840

2025

[A1 Publication] Surface-to-bulk hydrogen transport in BCC iron: a computational review of adsorption and diffusion mechanisms

Authors

Meier L.; Bhatti A. I.; Cottenier S.

Critical Reviews in Solid State and Materials Sciences 2025. 50(3): 275 - 295. IF: 8.9 74/164 [Q1] (IF & ranking 2024)

https://doi.org/10.1080/10408436.2024.2416435

2024

[A1 Publication] How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Authors

Bosoni E.; Beal L.; Bercx M.; Blaha P.; Blügel S.; Bröder J.; Callsen M.; Cottenier S.; Degomme A.; Dikan V.; Eimre K.; Flage-Larsen E.; Fornari M.; Garcia A.; Genovese L.; Giantomassi M.; Huber S. P.; Janssen H.; Kastlunger G.; Krack M.; Kresse G.; Kühne T. D.; Lejaeghere K.; Madsen G. K. H.; Marsman M.; Marzari N.; Michalicek G.; Mirhosseini H.; Müller T. M. A.; Petretto G.; Pickard C. J.; Poncé S.; Rignanese G.-M.; Rubel O.; Ruh T.; Sluydts M.; Vanpoucke D. E. P.; Vijay S.; Wolloch M.; Wortmann D.; Yakutovich A. V.; Yu J.; Zadoks A.; Zhu B.; Pizzi G.

Nature Reviews Physics 2024. 6(1): 45 - 58. IF: 44.8 1/179 [Q1]

http://dx.doi.org/10.1038/s42254-023-00655-3

2023

[A1 Publication] On the feasibility of online terbium extraction at ISOL@MYRRHA

Authors

Leenders B.; Aerts A.; Cocolios T. E.; Cottenier S.; Houngbo D.; Popescu L.

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 2023. 541: 249 - 252.

http://dx.doi.org/10.1016/j.nimb.2023.05.034

[A1 Publication] Hyperfine properties at Zr sites of Zr-based compounds. A DFT FP-LAPW and GIPAW study

Authors

Gil Rebaza A. V.; Mudarra Navarro A. M.; Taylor M. A.; Errico A.; Cottenier S.

Physica B: Condensed Matter 2023. 657: 414757. IF: 2.988 36/69 [Q3]

http://dx.doi.org/10.1016/j.physb.2023.414757

2022

[A1 Publication] Towards accurate processing-structure-property links using deep learning

Authors

Larmuseau M.; Theuwissen K.; Lejaeghere K.; Duprez L.; Dhaene T.; Cottenier S.

Scripta Materialia 2022.

https://doi.org/10.1016/j.scriptamat.2021.114478

[A1 Publication] Twofold rattling mode-induced ultralow thermal conductivity in vacancy-ordered double perovskite Cs2SnI6

Authors

Jong U.-G.; Kim J.-S.; Ri C.-H.; Kye Y.-H.; Pak C.-J.; Cottenier S.; Yu C.-J.

Chemical Communications 2022. 58(26): 4223 - 4226.

http://dx.doi.org/10.1039/d2cc00258b

2021

[A1 Publication] Structural and electrochemical trends in mixed manganese oxides Na-x(M0.44Mn0.56)O-2 (M = Mn, Fe, Co, Ni) for sodium-ion battery cathode

Authors

Yu C.-J.; Pak Y.-C.; Kim C.-H.; Kim J.-S.; Ri K.-C.; Ri K.-H.; Choe S. H.; Cottenier S.

Journal of Power Sources 2021.

http://dx.doi.org/10.1016/j.jpowsour.2021.230395

[A1 Publication] Metal phosphide CuP2 as a promising thermoelectric material: an insight from a first-principles study

Authors

Jong U.-G.; Ri C.-H.; Pak C.-J.; Kim C.-H.; Cottenier S.; Yu C.-J.

New Journal of Chemistry 2021.

http://dx.doi.org/10.1039/d1nj03624f

[A1 Publication] The electric field gradient as a signature of the binding and the local structure of adatoms on graphene

Authors

Fenta A. S.; Amorim C. O.; Goncalves J. N.; Fortunato N.; Barbosa M. B.; Cottenier S.; Correia J. G.; Pereira L. M. C.; Amaral V. S.

Applied Physics A-Materials Science & Processing 2021.

http://dx.doi.org/10.1007/s00339-021-04722-3

[A1 Publication] Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation

Authors

Deraet X.; Turek J.; Alonso M.; Tielens F.; Cottenier S.; Ayers P. W.; Weckhuysen B. M.; De Proft F.

Chemistry-A European Journal 2021.

http://dx.doi.org/10.1002/chem.202004660

[A1 Publication] Race against the Machine: can deep learning recognize microstructures as well as the trained human eye?

Authors

Larmuseau M.; Sluydts M.; Theuwissen K.; Duprez L.; Dhaene T.; Cottenier S.

Scripta Materialia 2021.

https://dx.doi.org/10.1016/j.scriptamat.2020.10.026

[A1 Publication] Hg adatoms on graphene: A first-principles study

Authors

Fenta A. S.; Amorim C. O.; Goncalves J. N.; Fortunato N.; Barbosa M. B.; Araujo J. P.; Houssa M.; Cottenier S.; Van Bael M. J.; Correia J. G.; Amaral V. S.; Pereira L. M. C.

Journal of Physics: Materials 2021.

http://dx.doi.org/10.1088/2515-7639/abc31c

2020

[A1 Publication] Compact representations of microstructure images using triplet networks

Authors

Larmuseau M.; Sluydts M.; Theuwissen K.; Duprez L.; Dhaene T.; Cottenier S.

npj Computational Materials 2020.

https://dx.doi.org/10.1038/s41524-020-00423-2

[A1 Publication] The ABINIT project: Impact, environment and recent developments

Authors

Gonze X.; Amadon B.; Antonius G.; Arnardi F.; Baguet L.; Beuken J.-M.; Bieder J.; Bottin F.; Bouchet J.; Bousquet E.; Brouwer N.; Bruneval F.; Brunin G.; Cavignac T.; Charraud J.-B.; Chen W. (UCLouvain); Côté M.; Cottenier S.; Denier J.; Geneste G.; Ghosez P.; Giantomassi M.; Gillet Y.; Gingras O.; Hamann D. R.; Hautier G.; He X.; Helbig N.; Holzwarth N. A. W.; Jia Y.; Jollet F.; Lafargue-Dit-Hauret W.; Lejaeghere K.; Marques M. A. L.; Martin A.; Martins C.; Miranda H. P. C.; Naccarato F.; Persson K.; Petretto G.; Planes V.; Pouillon Y.; Prokhorenko S.; Ricci F.; Rignanese G.-M.; Romero A. H.; Schmitt M. M.; Torrent M.; van Setten M. J.; Van Troeye B.; Verstraete M. J.; Zérah G.; Zwanziger J. W.

Computer Physics Communications 2020.

https://doi.org/10.1016/j.cpc.2019.107042

2019

[A1 Publication] Alternative approach to populate and study the Th-229 nuclear clock isomer

Authors

Verlinde M.; Kraemer S.; Moens J.; Chrysalidis K.; Correia J. G.; Cottenier S.; De Witte H.; Fedorov D. V.; Fedosseev V. N.; Ferrer R.; Fraile L. M.; Geldhof S.; Granados C. A.; Laatiaoui M.; Lima T. A. L.; Lin P.-C.; Manea V.; Marsh B. A.; Moore I.; Pereira L. M. C.; Raeder S.; Van den Bergh P.; Van Duppen P.; Vantomme A.; Verstraelen E.; Wahl U.; Wilkins S. G.

Physical Review C 2019.

http://dx.doi.org/10.1103/PhysRevC.100.024315

[A1 Publication] 210Po production in the European DEMO fusion reactor

Authors

Mertens M. A. J.; Fischer U.; Pereslavtsev P.; Stieglitz R.; Noterdaeme J.-M.; Cottenier S.

Nuclear Fusion 2019. 59(10): 106029.

http://dx.doi.org/10.1088/1741-4326/ab36aa

[A1 Publication] Po-Containing Molecules in Fusion and Fission Reactors

Authors

Mertens M. A. J.; Aerts A.; Infante I.; Neuhausen J.; Cottenier S.

Journal of Physical Chemistry Letters 2019. (10): 11.

http://dx.doi.org/10.1021/acs.jpclett.9b00824

[A1 Publication] A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit

Authors

De Waele S.; Lejaeghere K.; Leunis E.; Duprez L.; Cottenier S.

Journal of Alloys and Compounds 2019.

http://dx.doi.org/10.1016/j.jallcom.2018.09.356

2018

[A1 Publication] A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths

Authors

Hakim K.; Rivoldini A.; Van Hoolst T.; Cottenier S.; Jaeken J.; Chust T.; Steinle-Neumann G.

Icarus 2018.

http://dx.doi.org/10.1016/j.icarus.2018.05.005

2017

[A1 Publication] Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

Authors

Alay-e-Abbas S. M.; Nazir S.; Cottenier S.; Shaukat A.

Scientific Reports 2017.

http://dx.doi.org/10.1038/s41598-017-08189-2

[A1 Publication] Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2

Authors

Ni Z. Y.; Pi X. D.; Cottenier S.; Yang D. R.

Physical Review B 2017. 95(7): 075307.

http://dx.doi.org/10.1103/PhysRevB.95.075307

[A1 Publication] Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)

Authors

Ali M.; Ni Z. Y.; Cottenier S.; Liu Y.; Pi X. D.; Yang D. R.

Journal of Materials Science & Technology 2017. 33(7): 751-757.

http://dx.doi.org/10.1016/j.jmst.2016.08.020

[A1 Publication] Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl3 or Fe4Al13 and Fe2Al5 or Fe2Al5+x

Authors

Van Alboom A.; Lemmens B.; Breitbach B.; De Grave E.; Cottenier S.; Verbeken K.

Surface & Coating Technologies 2017.

http://dx.doi.org/10.1016/j.surfcoat.2017.05.091

[A1 Publication] Precipitation in simultaneously nitrided and aged Mo-containing maraging steel

Authors

Verdiere A.; Hofer C.; De Waele S.; Bliznuk V.; Primig S.; Cottenier S.; Tran M. D.; Pennings B.; Kestens L. A. I.; Petrov R. H.

Materials Characterization 2017.

http://dx.doi.org/10.1016/j.matchar.2017.06.014

[A1 Publication] High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

Authors

Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

Chemistry of Materials 2017. 29(3): 975 - 984.

http://dx.doi.org/10.1021/acs.chemmater.6b03368

2016

[A1 Publication] Error estimates for density-functional theory predictions of surface energy and work function

Authors

De Waele S.; Lejaeghere K.; Sluydts M.; Cottenier S.

Physical Review B 2016.

https://doi.org/10.1103/PhysRevB.94.235418

[A1 Publication] 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

Authors

Errico L. A.; Lejaeghere K.; Runco J.; Mishra S. N.; Renteria M.; Cottenier S.

Journal of Physical Chemistry C 2016. 120(40): 23111-23120.

http://dx.doi.org/10.1021/acs.jpcc.6b06127

[A1 Publication] Solving the Christoffel equation: phase and group velocities

Authors

Jaeken J.; Cottenier S.

Computer Physics Communications 2016.

http://dx.doi.org/10.1016/j.cpc.2016.06.014

[A1 Publication] Adsorption of volatile polonium and bismuth species on metals in various gas atmospheres: Part I - Adsorption of volatile polonium and bismuth on gold

Authors

Maugeri E. A.; Neuhausen J.; Eichler R.; Dressler R.; Rijpstra K.; Cottenier S.; Piguet D.; Vogele A.; Schumann D.; Bronselaer A.

Radiochimica Acta 2016. 104(11): 757-767.

http://dx.doi.org/10.1515/ract-2016-2573

[A1 Publication] Is the error on first-principles volume predictions absolute or relative?

Authors

Lejaeghere K.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Cottenier S.

Computational Materials Science 2016. 117: 390 - 396.

http://dx.doi.org/10.1016/j.commatsci.2016.01.039

[A1 Publication] Electronic structure and magnetic properties of dilute U impurities in metals

Authors

Mohanta S. K.; Cottenier S.; Mishra S. N.

Journal of Magnetism and Magnetic Materials 2016.

http://dx.doi.org/10.1016/j.jmmm.2015.12.042

[A1 Publication] Ab initio study of the trapping of polonium on noble metals

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Maugeri E. A.; Neuhausen J.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2016. 472: 35 - 42.

http://dx.doi.org/10.1016/j.jnucmat.2016.01.026

[A1 Publication] Reproducibility in density functional theory calculations of solids

Authors

Lejaeghere K.; Bihlmayer G.; Björkman T.; Blaha P.; Blügel S.; Blum V.; Caliste D.; Castelli I. E.; Clark S. J.; Dal Corso A.; de Gironcoli S.; Deutsch T.; Dewhurst J. K.; Di Marco I.; Draxl C.; Dułak M.; Eriksson O.; Flores-Livas J. A.; Garrity K. F.; Genovese L.; Giannozzi P.; Giantomassi M.; Goedecker S.; Gonze X.; Grånäs O.; Gross E. K. U.; Gulans A.; Gygi F.; Hamann D. R.; Hasnip P. J.; Holzwarth N. A. W.; Iușan D.; Jochym D. B.; Jollet F.; Jones D.; Kresse G.; Koepernik K.; Küçükbenli E.; Kvashnin Y. O.; Locht I. L. M.; Lubeck S.; Marsman M.; Marzari N.; Nitzsche U.; Nordström L.; Ozaki T.; Paulatto L.; Pickard C. J.; Poelmans W.; Probert M. I. J.; Refson K.; Richter M.; Rignanese G.-M.; Saha S.; Scheffler M.; Schlipf M.; Schwarz K.; Sharma S.; Tavazza F.; Thunström P.; Tkatchenko A.; Torrent M.; Vanderbilt D.; van Setten M. J.; Van Speybroeck V.; Wills J. M.; Yates J. R.; Zhang G.-X.; Cottenier S.

Science 2016. 351(6280): aad3000. IF: 56.9 2/73 [Q1] (IF & ranking 2022)

http://dx.doi.org/10.1126/science.aad3000

[A1 Publication] Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals

Authors

Sluydts M.; De Nolf K.; Van Speybroeck V.; Cottenier S.; Hens Z.

ACS Nano 2016. 10(1): 1462-1474. IF: 17.1 12/178 [Q1]

http://dx.doi.org/10.1021/acsnano.5b06965

2015

[A1 Publication] Controlling the Size of Hot Injection Made Nanocrystals by Manipulating the Diffusion Coefficient of the Solute

Authors

De Nolf K.; Capek R. K.; Abé S.; Sluydts M.; Jang Y.; Martins J. C.; Cottenier S.; Lifshitz E.; Hens Z.

Journal of the American Chemical Society 2015. 137(7): 2495 - 2505.

http://dx.doi.org/10.1021/ja509941g

[A1 Publication] Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature

Authors

Van Yperen-De Deyne A.; Rijpstra K.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2015. 458: 288 - 295.

http://dx.doi.org/10.1016/j.jnucmat.2014.11.064

2014

[A1 Publication] Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

Authors

Vanpoucke D. E. P.; Bultinck P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.

Journal of Materials Chemistry A 2014. 2(3): 13723 - 13737. IF: 7.443 5/89 [Q1]

http://dx.doi.org/10.1039/c4ta02449d

[A1 Publication] Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Neuhausen J.; Van Speybroeck V.; Cottenier S.

Journal of Nuclear Materials 2014. 450(1-3): 287 - 291. IF: 1.865 2/34 [Q1]

http://dx.doi.org/10.1016/j.jnucmat.2013.07.004

[A1 Publication] Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis

Authors

Joos L.; Filot I.; Cottenier S.; Hensen E.; Waroquier M.; Van Speybroeck V.; van Santen R. A.

Journal of Physical Chemistry C 2014. 118(10): 5317 - 5327. IF: 4.772 32/260 [Q1]

http://dx.doi.org/10.1021/jp4109706

[A1 Publication] Ab initio based thermal property predictions at a low cost: An error analysis

Authors

Lejaeghere K.; Jaeken J.; Van Speybroeck V.; Cottenier S.

Physical Review B 2014. 89(1): 014304. IF: 3.736 14/67 [Q1]

http://dx.doi.org/10.1103/PhysRevB.89.014304

[A1 Publication] Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

Critical Reviews in Solid State and Materials Sciences 2014. 39(1): 1 - 24. IF: 6.450 24/260 [Q1]

http://dx.doi.org/10.1080/10408436.2013.772503

[A1 Publication] Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.; Bultinck P.

Journal of the American Ceramic Society 2014. 97(1): 258 - 266. IF: 2.610 3/26 [Q1]

http://dx.doi.org/10.1111/jace.12650

2013

[A1 Publication] Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6

Authors

Rijpstra K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

CrystEngComm 2013. 15(48): 10440 - 10444. IF: 3.858 4/23 [Q1]

http://dx.doi.org/10.1039/C3CE41009A

[A1 Publication] Ranking the stars: A refined Pareto approach to computational materials design

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

Physical Review Letters 2013. 111(7): 075501.

http://dx.doi.org/10.1103/PhysRevLett.111.075501

[A1 Publication] First-principles study of possible shallow donors in ZnAl2 O4 spinel

Authors

Dixit H.; Tandon N.; Cottenier S.; Saniz R.; Lamoen D.; Partoens B.

Physical Review B 2013. 87(17): 174101.

http://dx.doi.org/10.1103/PhysRevB.87.174101

2012

[A1 Publication] Direct observation of substitutional Ga after ion implantation in Ge by means of extended x-ray absorption fine structure

Authors

Decoster S.; Johannessen B.; Glover C. J.; Cottenier S.; Bierschenk T.; Salama H.; Kremer F.; Temst K.; Vantomme A.; Ridgway M. C.

Applied Physics Letters 2012. 101(26): 261904.

http://dx.doi.org/10.1063/1.4773185

[A1 Publication] Tuning of CeO2 buffer layers for coated superconductors through doping

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.

Applied Surface Science 2012. 260: 32 - 35.

http://dx.doi.org/10.1016/j.apsusc.2012.01.032

[A1 Publication] Classical toy models for the monopole shift and the quadrupole shift

Authors

Rose K.; Cottenier S.

Physical Chemistry Chemical Physics 2012. 2012(14): 11308-11317.

http://dx.doi.org/10.1039/c2cp40740j

[A1 Publication] Is the 7/2− 1 isomeric state of 43S spherical?

Authors

Chevrier R.; Daugas J. M.; Gaudefroy L.; Ichikawa Y.; Ueno H.; Hass M.; Haas H.; Cottenier S.; Aoi N.; Asahi K.; Balabanski D. L.; Fukuda N.; Furukawa T.; Georgiev G.; Hayashi H.; Iijima H.; Inabe N.; Inoue T.; Ishihara M.; Ishii Y.; Kameda D.; Kubo T.; Nanao T.; Neyens G.; Ohnishi T.; Rajabali M. M.; Suzuki K.; Takeda H.; Tsuchiya M.; Vermeulen N.; Watanabe H.; Yoshimi A.

Physical Review Letters 2012. 108(16): 162501.

http://dx.doi.org/10.1103/PhysRevLett.108.162501

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2022

[Invited talk] Testing the hell out of DFT codes with virtual oxides

Authors

Cottenier S.; Callsen M.; Lejaeghere K.; Sluydts M.; Ruh T.

19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022

2018

[Invited talk] The road to accuracy: machine-learning-accelerated silicon ab initio simulations

Authors

Sluydts M.; Lauwaert J.; Cottenier S.

Si forum 2018, Okayama, JP, 19/11/2018

[Invited talk] Speeding up materials discovery and design: from high-throughput screening to machine learning

Authors

Sluydts M.; Larmuseau M.; Dumon K.; Crepain T.; Lejaeghere K.; Cottenier S.

MSNANO-18, Faisalabad, PK, 19/02/2018 - 20/02/2018

2017

[Invited talk] The Delta project: current status and future directions

Authors

Lejaeghere K.; Cottenier S.; the Delta collaboration

Abidev 2017, Fréjus, FR, 09/05/2017 - 12/05/2017

2016

[Invited talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; the Delta collaboration; Cottenier S.

EMN Meeting 2016 on Computation and Theory, Las Vegas, US, 10/10/2016 - 14/10/2016

[Invited talk] Everything you need to remember about density-functional theory and its reliability

Authors

Cottenier S.

ViCoM Young Researchers Meeting 2016, Vienna, AT, 22/09/2016 - 23/09/2016

[Invited talk] Quality Control: Has Your DFT Code Been Δ-approved?

Authors

Lejaeghere K.; Van Speybroeck V.; Poelmans W.; Cottenier S.

2016 TMS Annual Meeting & Exhibition, Nashville, US, 14/02/2016 - 18/02/2016

2015

[Invited talk] Bringing DFT codes back to the testbench: what did we learn?

Authors

Cottenier S.

Future Technologies in Automated Simulations - CECAM, Lausanne, CH, 08/06/2015 - 10/06/2015

[Invited talk] DFT and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Vanduyfhuys L.; Van Speybroeck V.; Cottenier S.

Abidev2015, Liège, BE, 28/04/2015 - 30/04/2015

2014

[Invited talk] Three years of computer experiments about Po and LBE: what did we learn?

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Cottenier S.

SEARCH/MAXIMA 2014 International Workshop, Karlsruhe, DE, 03/10/2014

[Invited talk] Ab initio modeling for the design of TCO’s: structural properties

Authors

Rijpstra K.; Lejaeghere K.; Waroquier M.; Van Speybroeck V.; Cottenier S.

The future of transparent conducting oxides, Hasselt, BE, 26/08/2014

[Invited talk] Hyperfine Interactions

Authors

Cottenier S.

21st WIEN2k workshop, Nantes, FR, 02/07/2014 - 05/07/2014

[Invited talk] Hyperfine interactions (and how to calculate them in WIEN2k)

Authors

Cottenier S.

21st WIEN2k workshop, Nantes, FR, 02/07/2014 - 05/07/2014

[Invited talk] Polonium in Accelerator Driven Systems: computer experiments meet lab experiments

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Van Speybroeck V.; Cottenier S.

PSI-seminar, Villigen, CH, 09/05/2014

[Invited talk] DFT vs. reality: the error budget

Authors

Cottenier S.; Lejaeghere K.; Jaeken J.; Van Speybroeck V.

International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne, CH, 09/01/2014 - 11/01/2014

[Invited talk] How to validate pseudopotentials? Methods of comparison

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, FR, 28/01/2014 - 29/01/2014

[Invited talk] The Delta parameter: which precision has a meaning on physical results?

Authors

Cottenier S.; Lejaeghere K.; Van Speybroeck V.

CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, FR, 28/01/2014 - 29/01/2014

2013

[Invited talk] The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

NIST Workshop on Atomistic Simulations for Industrial Needs, Gaithersburg, US, 13/08/2013 - 14/08/2013

[Invited talk] Inverse Materials Design for Tungsten Alloys

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

International Workshop on High-throughput Materials Development, Ghent, BE, 11/06/2013 - 12/06/2013

2012

[Invited talk] Computational Materials Science: are you being served?

Authors

Cottenier S.

OCAS PhD Day 2012, Ghent, BE, 06/11/2012

[Invited talk] Finding candidate materials for the first wall of fusion reactors by an inverse strategy

Authors

Lejaeghere K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

MRS Fall Meeting, Boston, US, 25/11/2012 - 30/11/2012

[Invited talk] Error bars for solid-state density-functional theory predictions

Authors

Lejaeghere K.; Van Oost G.; Van Speybroeck V.; Cottenier S.

17th ETSF Workshop on Electronic Excitations, Coimbra, PT, 02/10/2012 - 05/10/2012

[Invited talk] Hyperfine interactions -- and how to do it in WIEN2k

Authors

Cottenier S.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Invited talk] Error bars on DFT predictions: sense or nonsense?

Authors

Lejaeghere K.; Van Oost G.; Van Speybroeck V.; Cottenier S.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Invited talk] Ab intio calculation of electric-field gradients: past, present and future

Authors

Cottenier S.

HFI/NQI 2012 International Conference, Tongzhou Qu, CN, 10/09/2012 - 14/09/2012

[Invited talk] The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives, Lausanne, CH, 05/09/2012 - 07/09/2012

[Invited talk] Hyperfine Interactions

Authors

Cottenier S.

School on "Functional Properties at the Atomic Scale", Vaalbeek, BE, 21/05/2012 - 25/05/2012

2011

[Invited talk] Computational materials design for electricity generation in the 22nd century

Authors

Cottenier S.; Lejaeghere K.; Van Speybroeck V.

4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials, La Plata, AR, 02/11/2011 - 04/11/2011

[Invited talk] Electron penetration into the nucleus and its effect on the quadrupole interaction

Authors

Koch K.; Cottenier S.

Seminar at the Zernike Institute for Advanced Materials, Groningen, NL, 14/01/2011

2010

[Invited talk] Hyperfine Interactions: an introduction

Authors

Cottenier S.

Erasmus Intensive Program on 'Engineering and characterization of nanostructures by photon, ion beam and nuclear methods', Leuven, BE, 25/04/2010 - 04/05/2010

2009

[Invited talk] Gamma'-Fe4N: facts, hypotheses and open questions

Authors

Cottenier S.

Seminar at the Leibniz Institute for Solid State and Materials Research, Dresden, DE, 21/09/2009

[Invited talk] Relativistic effects in solid-state DFT

Authors

Cottenier S.

16th WIEN2k workshop, Penn State University, State College, US, 23/06/2009 - 26/06/2009

[Invited talk] Hyperfine properties of solids calculated from first principles: why do we care?

Authors

Cottenier S.

Seminar at the Laboratoire de Chimie du Solide Minéral, Nancy, FR, 04/06/2009

Talks

2026

[Talk] A combined computational and experimental approach to understanding the surface effect in hydrogen permeation experiments

Authors

Meier L.; Dedoncker R.; Van den Bergh K.; Cottenier S.; Duprez L.

H2Science Conference 2026, Trondheim, NO, 03/06/2026 - 04/06/2026

[Talk] Preventing Hydrogen Embrittlement: Strategies to limit H-uptake in steel

Authors

Meier L.; Cottenier S.

European PhD Hydrogen Conference (EpHyC 2026), Trondheim, NO, 01/06/2026 - 03/06/2026

[Talk] On the Effect of Surface Alloying on H Permeation through Steel: A combined DFT and kMC Simulation Approach

Authors

Meier L.; Cottenier S.

European Hydrogen Energy Conference (EHEC2026), Sevilla, ES, 11/03/2026 - 13/03/2026

2025

[Talk] A combined computational and experimental approach to understanding the surface effect in permeation experiments

Authors

Meier L.; Dedoncker R.; Van den Bergh K.; Cottenier S.; Duprez L.

5th International Conference on Metals and Hydrogen (SteelyHydrogen), Ghent, BE, 14/10/2025 - 16/10/2025

[Talk] Crystallographic Control of Hydrogen Ingress in BCC-Iron: Insights from Ab-Initio Simulations

Authors

Meier L.; Bhatti A. I.; Cottenier S.

1st Conference on Hydrogen in Materials Science and Engineering (H2MSE), Siegburg, DE, 11/02/2025 - 13/02/2025

2018

[Talk] Accelerating materials screening with machine learning: The case study of silicon

Authors

Sluydts M.; Larmuseau M.; Lauwaert J.; Cottenier S.

34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry, Helsinki, FI, 10/12/2018 - 13/12/2018

[Talk] The road to accuracy: machine-learning-accelerated silicon ab initio simulations

Authors

Sluydts M.; Lauwaert J.; Cottenier S.

Okayama University seminar, Okayama, JP, 22/11/2018

[Talk] How many materials are left to discover? An exploration of quaternary space

Authors

Sluydts M.; Larmuseau M.; Crepain T.; Dumon K.; Lejaeghere K.; Cottenier S.

ML4MS 2018 Conference, Espoo, FI, 03/05/2018 - 04/05/2018

[Talk] The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT

Authors

Ruh T.; Lejaeghere K.; Cottenier S.; Blaha P.

AHPC18, Linz, AT, 19/02/2018 - 21/02/2018

2016

[Talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; Cottenier S.

ICAMM 2016, Rennes, FR, 05/09/2016 - 07/09/2016

[Talk] Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals

Authors

Sluydts M.; De Nolf K.; Van Speybroeck V.; Cottenier S.; Hens Z.

EMRS Spring Meeting 2016, Lille, FR, 02/05/2016 - 06/05/2016

[Talk] Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals

Authors

De Nolf K.; Sluydts M.; Van Speybroeck V.; Cottenier S.; Hens Z.

2019 MRS (Materials Research Society) Spring Meeting & Exhibit, Phoenix, US, 28/03/2016 - 02/04/2016

2015

[Talk] Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection

Authors

Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

8th International Workshop on Modeling in Crystal Growth (IWMCG-8), Spa, BE, 15/11/2015 - 18/11/2015

[Talk] Bringing DFT codes back to the test bench: what did we learn?

Authors

Lejaeghere K.; Van Speybroeck V.; Cottenier S.

Psi-k 2015, Donostia-San Sebastián, ES, 07/09/2015 - 10/09/2015

[Talk] Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties

Authors

Vanpoucke D. E. P.; Cottenier S.; Bultinck P.; Van Speybroeck V.; Van Driessche I.

39th International Conference and exposition on Advanced Ceramics and Composites, Daytona Beach, US, 25/01/2015 - 30/01/2015

[Talk] High-throughput screening of extrinsic point defect properties in Si and Ge

Authors

Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

Euro-TMCS I, Granada, ES, 28/01/2015 - 30/01/2015

2014

[Talk] Teaching hyperfine interactions in the 21st century

Authors

Cottenier S.

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

[Talk] Checking the engines: quantitative error bar assessment for DFT-based property predictions

Authors

Lejaeghere K.; Jaeken J.; Van Speybroeck V.; Cottenier S.

E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014

[Talk] An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014

[Talk] Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge

Authors

Sluydts M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014

2013

[Talk] Ligand engineering of colloidal nanocrystals

Authors

Sluydts M.; Hens Z.; Van Speybroeck V.; Cottenier S.

14th UGent FEA PhD Symposium , Ghent, BE, 06/12/2013

[Talk] Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Van Damme S.; Cottenier S.; Bultinck P.; Van Driessche I.; Van Speybroeck V.

Belgian Physical Society Meeting, Louvain-la-Neuve, BE, 22/05/2013

[Talk] Theorethical thermochemistry of Po interacting with LBE and filter materials

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Cottenier S.; Van Speybroeck V.

Semi-annual SEARCH progress meeting, Pula, IT, 06/05/2013 - 08/05/2013

[Talk] An extended Pareto approach to computational materials design

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

DPG Spring Meeting, Regensburg, DE, 11/03/2013 - 15/03/2013

2012

[Talk] Theorethical thermochemistry of Po interacting with LBE and filter materials

Authors

Rijpstra K.; Van Yperen-De Deyne A.; Waroquier M.; Cottenier S.; Van Speybroeck V.

11th International Workshop on Spallation Materials Technology, Ghent, BE, 05/11/2012 - 09/11/2012

[Talk] Pragmatic band gap calculations as a 'sieve' for experimental tabulations

Authors

Tomecka D. M.; Cottenier S.; Van Speybroeck V.; Waroquier M.

17th ETSF Workshop on Electronic Excitations, Coimbra, PT, 02/10/2012 - 05/10/2012

[Talk] Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis

Authors

Joos L.; Filot I.; Waroquier M.; Cottenier S.; Van Speybroeck V.; van Santen R. A.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Talk] The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

ICAMM 2012 & VASP Workshop, Nantes, FR, 11/06/2012 - 16/06/2012

[Talk] The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison

Authors

Lejaeghere K.; Van Oost G.; Van Speybroeck V.; Cottenier S.

Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012), Tegernsee, DE, 29/04/2012 - 04/05/2012

2011

[Talk] Tuning of CeO2 buffer layers for coated superconductors through metal doping

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.

E-MRS 2011 Fall Meeting, Warsaw, PL, 19/09/2011 - 23/09/2011

[Talk] Structure prediction in the Zn-Al-O phase diagram

Authors

Rijpstra K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

DN-NSM 2011 international workshop, Poitiers, FR, 23/06/2011 - 25/06/2011

[Talk] DFT study of La2Ce2O7 : a question of order

Authors

Vanpoucke D. E. P.; Narayanan V.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.

Annual meeting of the Belgian Ceramic Society 2011 (BCerS 2011), Mons, BE, 07/02/2011

2010

[Talk] Electron penetration into the nucleus and its effect on the quadrupole interaction

Authors

Koch K.; Koepernik K.; Van Neck D.; Cottenier S.

3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions, Geneva, CH, 13/09/2010 - 17/09/2010

[Talk] Hyperfine Interactions

Authors

Cottenier S.

17th WIEN2k workshop, Nantes, FR, 05/07/2010 - 07/07/2010

[Talk] Crystalline Fe under TPa pressures: simple or complex?

Authors

Cottenier S.; Probert M.; Van Speybroeck V.; Waroquier M.

International Conference on Advanced Materials Modeling (ICAMM 2010), Nantes, FR, 08/07/2010 - 10/07/2010

2009

[Talk] Lessons from quantum chemistry: accurate quadrupole interactions and electron single-point properties

Authors

Cottenier S.; Koch K.

Workshop: 'Understanding inorganic materials with the help of NMR spectroscopy and electronic calculations', Dresden, DE, 24/03/2009 - 25/03/2009

Posters

2025

[Poster] Polonium-containing molecules in MYRRHA

Authors

Scheerlinck J.; Cottenier S.

FEARS 2025, Ghent, BE, 13/10/2025

[Poster] Polonium-containing molecules in MYRRHA

Authors

Cottenier S.; Scheerlinck J.

Quantum Chemistry of Excited States QCES-2025, Cluj-Napoca, RO, 29/09/2025 - 03/10/2025

[Poster] Polonium-containing molecules in MYRRHA

Authors

Scheerlinck J.; Cottenier S.

Heavy Metal Summer School 2025, Mol, BE, 16/06/2025 - 20/06/2025

[Poster] Crystallographic Control of Hydrogen Ingress in BCC-Iron: Insights from Ab-Initio Simulations

Authors

Meier L.; Bhatti A. I.; Kestens L. A. I.; Cottenier S.

ASTM Conference on Hydrogen in Materials, La Rochelle, FR, 03/06/2025 - 06/06/2025

2018

[Poster] Machine learning and materials science: ab initio screening to microstructure analysis

Authors

Larmuseau M.; Cools-Ceuppens M.; Sluydts M.; Verstraelen T.; Cottenier S.

34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry, Helsinki, FI, 10/12/2018 - 13/12/2018

[Poster] The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT

Authors

Ruh T.; Lejaeghere K.; Cottenier S.; Blaha P.

QCB13, Brussels, BE, 30/01/2018

2017

[Poster] A Multionjective search for alternative tungsten alloys in nuclear fusion

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Poster] High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

Authors

Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

International Workshop on Machine Learning for Materials Science, Espoo, FI, 08/03/2017 - 09/03/2017

2016

[Poster] Error estimates for density-functional theory predictions of surface energy and work function

Authors

De Waele S.; Lejaeghere K.; Sluydts M.; Cottenier S.

ADIS 2016, Tegernsee, DE, 03/10/2016 - 07/10/2016

[Poster] A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution

Authors

De Waele S.; Lejaeghere K.; Duprez L.; Hubert R.; Leunis E.; Cottenier S.

ADIS 2016, Tegernsee, DE, 03/10/2016 - 07/10/2016

[Poster] Quality control: Has your DFT code been Δ-approved?

Authors

Lejaeghere K.; Van Speybroeck V.; Poelmans W.; Cottenier S.

Annual IAP Meeting IAP-PAI P7/05, Liège, BE, 12/09/2016

[Poster] The High-Throughput approach to Computational Materials Design

Authors

Sluydts M.; Crepain T.; Dumon K.; Van Speybroeck V.; Cottenier S.

General Scientific Meeting 2016 of the Belgian Physical Society, Ghent, BE, 18/05/2016

[Poster] Tuning vacancy trapping by impurities in Si and Ge through high-throughput selection

Authors

Sluydts M.; Pieters M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

EMRS Spring Meeting 2016, Lille, FR, 02/05/2016 - 06/05/2016

2015

[Poster] Predicting sound in planetary inner cores using quantum physics

Authors

Jaeken J.; Rivoldini A.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.; Cottenier S.

VSC user day 2015, Antwerp, BE, 30/11/2015

[Poster] Quality control: Has your DFT code been Δ-approved?

Authors

Lejaeghere K.; Van Speybroeck V.; Poelmans W.; Cottenier S.

Psi-k 2015, Donostia-San Sebastián, ES, 07/09/2015 - 10/09/2015

[Poster] The Delta-benchmark: precision assessment of DFT solid state codes

Authors

Lejaeghere K.; Van Speybroeck V.; Cottenier S.

CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, Berlin, DE, 01/02/2015 - 05/02/2015

[Poster] An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, Berlin, DE, 01/02/2015 - 05/02/2015

[Poster] Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals

Authors

Sluydts M.; Hens Z.; Van Speybroeck V.; Cottenier S.

Euro-TMCS I, Granada, ES, 28/01/2015 - 30/01/2015

2014

[Poster] Ab initio high-throughput study of extrinsic point defects in Si and Ge

Authors

Sluydts M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

FEA Research Symposium 2014, Ghent, BE, 05/12/2014

[Poster] Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core

Authors

Jaeken J.; Decock M.; Rivoldini A.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.; Cottenier S.

Ab Initio Description of Iron and Steel 2014, Ringberg, DE, 26/10/2014 - 31/10/2014

[Poster] The 245 keV level of 111Cd: nuclear quadrupole moment and its error bar

Authors

Errico L.; Lejaeghere K.; Runco J.; Renteria M.; Cottenier S.

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

[Poster] Ab initio high-throughput study of extrinsic point defects in Si and Ge

Authors

Sluydts M.; Vanhellemont J.; Van Speybroeck V.; Cottenier S.

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

[Poster] High-pressure equations of state for iron and the interior structure of super-Earths

Authors

Van Hoolst T.; Rivoldini A.; Hakim K.; Jaeken J.; Cottenier S.

European Planetary Science Congress, Cascais, PT, 07/09/2014 - 12/09/2014

[Poster] Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Cottenier S.; Verstraelen T.; Van Speybroeck V.; Van Damme S.; Bultinck P.; Van Driessche I.

11th Quantum Chemistry in Belgium Meeting, Namur, BE, 23/01/2014

2013

[Poster] A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

14th UGent FEA PhD Symposium , Ghent, BE, 06/12/2013

[Poster] Ligand engineering of colloidal nanocrystals

Authors

Sluydts M.; Hens Z.; Van Speybroeck V.; Cottenier S.

14th UGent FEA PhD Symposium , Ghent, BE, 06/12/2013

[Poster] Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Van Damme S.; Bultinck P.; Van Driessche I.

15th International Conference on Density Functional Theory and its Applications, Durham, GB, 09/09/2013 - 13/09/2013

[Poster] Benchmark Set for Accuracy Assessment of DFT Codes and Methods

Authors

Lejaeghere K.; Van Speybroeck V.; Cottenier S.

20th Wien2k Workshop, Penn State University, State College, US, 12/08/2013 - 15/08/2013

[Poster] Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots

Authors

Sluydts M.; Hens Z.; Van Speybroeck V.; Cottenier S.

EMRS Spring Meeting 2013, Strasbourg, FR, 27/05/2013 - 31/05/2013

[Poster] Materials for Energy: The Role of Computational Materials Design

Authors

Lejaeghere K.; Rijpstra K.; Sluydts M.; Jaeken J.; Waroquier M.; Van Speybroeck V.; Cottenier S.

Colloquium Physics and the Energy Challenge, Brussels, BE, 20/04/2013

2012

[Poster] Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan

Authors

Jaeken J.; Rivoldini A.; Van Hoolst T.; Van Speybroeck V.; Waroquier M.; Cottenier S.

CECAM - New insights on metals under extreme conditions, Paris, FR, 13/12/2012 - 15/12/2012

[Poster] Pragmatic band gap calculations as a sieve for experimental tabulations

Authors

Tomecka D. M.; Waroquier M.; Van Speybroeck V.; Cottenier S.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Poster] Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6

Authors

Rijpstra K.; Waroquier M.; Cottenier S.; Van Speybroeck V.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Poster] Crystal structure prediction for iron as inner core material in the Earth and exoplanets

Authors

Cottenier S.; Probert M. I. J.; Jaeken J.; Van Hoolst T.; Rivoldini A.; Waroquier M.

19th wien2k Workshop, Shinjuku, JP, 03/09/2012 - 07/09/2012

[Poster] Structural trends and band gaps within the Al-Zn-O system

Authors

Rijpstra K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

ICAMM 2012 & VASP Workshop, Nantes, FR, 11/06/2012 - 16/06/2012

[Poster] The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

BPS 2012, Brussels, BE, 30/05/2012

[Poster] The ground state elemental crystals as a benchmark set for solid state DFT properties

Authors

Lejaeghere K.; Van Speybroeck V.; Van Oost G.; Cottenier S.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

[Poster] Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis

Authors

Joos L.; Filot I.; Waroquier M.; Cottenier S.; Van Speybroeck V.; van Santen R. A.

NCCC XIII, Noordwijkerhout, NL, 05/03/2012 - 07/03/2012

[Poster] The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison

Authors

Lejaeghere K.; Van Speybroeck V.; Cottenier S.

QCB10, Brussels, BE, 10/02/2012

[Poster] Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis

Authors

Joos L.; Filot I.; Waroquier M.; Cottenier S.; Van Speybroeck V.; van Santen R. A.

MolSim 2012, Amsterdam, NL, 09/01/2012 - 20/01/2012

2011

[Poster] Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)

Authors

Lejaeghere K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

Umicore Scientific Awards Ceremony 2011, Brussels, BE, 31/03/2011 - 31/03/2011

2010

[Poster] Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system

Authors

Lejaeghere K.; Cottenier S.; Waroquier M.; Van Speybroeck V.

FirW PhD symposium 2010, Ghent, BE, 01/12/2010

[Poster] Computationele zoektocht naar een waardig alternatief voor staal

Authors

Lejaeghere K.; Cottenier S.; Van Speybroeck V.

ie-prijzen 2010, Brussels, BE, 25/11/2010 - 25/11/2010

[Poster] Crystalline Fe under TPa pressures: simple or complex?

Authors

Cottenier S.; Probert M.; Van Speybroeck V.; Waroquier M.

Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar, Tegernsee, DE, 24/10/2010 - 29/10/2010

[Poster] Revisiting the EFG at Cd sites in metals: TDPAC experiments, APW+lo calculations and the nuclear quadrupole moment of 245 keV excited state of 111Cd

Authors

Errico L. A.; Cottenier S.; Renteria M.

3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions, Geneva, CH, 13/09/2010 - 17/09/2010

[Poster] Crystalline Fe under TPa pressures: simple or complex?

Authors

Cottenier S.; Probert M. I. J.; Van Speybroeck V.; Waroquier M.

Psi-k Conference 2010, Berlin, DE, 12/09/2010 - 16/09/2010

[Poster] Electron penetration into the nucleus and its effect on the quadrupole interaction

Authors

Koch K.; Rosner H.; Koepernik K.; Van Neck D.; Cottenier S.

Psi-k Conference 2010, Berlin, DE, 12/09/2010 - 16/09/2010

[Poster] A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift

Authors

Koch K.; Rosner H.; Van Neck D.; Koepernik K.; Cottenier S.

High Resolution Molecular Spectroscopy 2009, Castellamare di Stabia, IT, 31/08/2010 - 04/09/2010