My conference talks on Youtube: https://bit.ly/cottenier
Stefaan Cottenier
Professor (EA08, OCAS endowed chair)  |
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Published
2023
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows , , Nature Reviews Physics , 2023
On the feasibility of online terbium extraction at ISOL@MYRRHA , , Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , Volume 541, Page 249-252 , 2023
Hyperfine properties at Zr sites of Zr-based compounds. A DFT FP-LAPW and GIPAW study , , Physica B: Condensed Matter , Volume 657, article number 414757 , 2023
2022
Towards accurate processing-structure-property links using deep learning , , Scripta Materialia , 211, 114478 , 2022 , IF: 5.611
Twofold rattling mode-induced ultralow thermal conductivity in vacancy-ordered double perovskite Cs2SnI6 , , Chemical Communications , Volume 58, Issue 26, Page 4223-4226 , 2022 , IF: 5.976 , 49/224 [Q1]
2021
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 , , Journal of Power Sources , 511, article number: 230395 , 2021 , IF: 9.794 , 4/30 [Q1]
Metal phosphide CuP2 as a promising thermoelectric material: an insight from a first-principles study , , New Journal of Chemistry , 45, 46, 21569-21576 , 2021 , IF: 3.925 , 80/179 [Q2]
The electric field gradient as a signature of the binding and the local structure of adatoms on graphene , , Applied Physics A-Materials Science & Processing , 127, 8, artice number: 573 , 2021 , IF: 2.983 , 72/161 [Q3]
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation , , Chemistry - A European Journal , 27, 19 , 6050-6063 , 2021 , IF: 5.02 , 64/179 [Q2]
Race against the Machine: can deep learning recognize microstructures as well as the trained human eye? , , Scripta Materialia , 193, 33-37 , 2021 , IF: 6.302 , 7/79 [Q1]
Hg adatoms on graphene: A first-principles study , , Journal of Physics-Materials , Volume 4 Issue1 , 2021 , IF: 5.847 , 107/345 [Q2]
2020
Compact representations of microstructure images using triplet networks , , npj Computational Materials , 6, 156 , 2020 , IF: 8.67
The ABINIT project: Impact, environment and recent developments , , Computer Physics Communications , 248, 107042 , 2020 , IF: 3.309 , 2/55 [Q1]
2019
210Po production in the European DEMO fusion reactor , , Nuclear Fusion , 59 (10), 106029 , 2019 , IF: 3.516 , 4/32 [Q1]
Alternative approach to populate and study the Th-229 nuclear clock isomer , , Physical Review C , 100, 2 , 2019 , IF: 3.103 , 5/19 [Q2]
Po-Containing Molecules in Fusion and Fission Reactors , , Journal of Physical Chemistry Letters , 10 (11), 2879-2884 , 2019 , IF: 7.329 , 4/36 [Q1]
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit , , Journal of Alloys and Compounds , 775, 758-768 , 2019 , IF: 3.779 , 4/75 [Q1]
2018
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 , , Icarus , Volume 313, pages 61-78 , 2018 , IF: 3.456 , 26/68 [Q2]
2017
Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2 , , Physical Review B , 95 (7), 075307 , 2017 , IF: 3.836 , 18/67 [Q2]
Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3 , , Scientific Reports , 7, 8439 , 2017 , IF: 4.259 , 10/64 [Q1]
Precipitation in simultaneously nitrided and aged Mo-containing maraging steel , , Materials Characterization , 131, 21-30 , 2017 , IF: 2.714 , 8/74 [Q1]
Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111) , , Journal of Materials Science & Technology , 33 (7), 751-757 , 2017 , IF: 2.764 , 7/74 [Q1]
Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl3 or Fe4Al13 and Fe2Al5 or Fe2Al5+x , , Surface & Coating Technologies , 324, 419-428 , 2017 , IF: 2.589 , 4/19 [Q1]
2016
Error estimates for density-functional theory predictions of surface energy and work function , , Physical Review B , Vol. 94, Iss. 23 — 15 December 2016 , 2016 , IF: 3.718 , 16/67 [Q1]
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , , Chemistry of Materials , 29 (3), pp 975–984 , 2016 , IF: 9.41
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 , , Journal of Physical Chemistry C , 120 (40), 23111-23120 , 2016 , IF: 4.509 , 40/271 [Q1]
Solving the Christoffel equation: phase and group velocities , , Computer Physics Communications , 207, 445–451 , 2016 , IF: 3.635 , 1/53 [Q1]
Adsorption of volatile polonium and bismuth species on metals in various gas atmospheres: Part I - Adsorption of volatile polonium and bismuth on gold , , RADIOCHIMICA ACTA , 104 (11), 757-767 , 2016 , IF: 1.271 , 13/33 [Q2]
Electronic structure and magnetic properties of dilute U impurities in metals , , Journal of Magnetism and Magnetic Materials , 405, 107-116 , 2016 , IF: 2.357 , 78/271 [Q2]
Is the error on first-principles volume predictions absolute or relative? , , Computational Materials Science , 117, 390-396 , 2016 , IF: 2.086 , 100/271 [Q2]
Ab initio study of the trapping of polonium on noble metals , , Journal of Nuclear Materials , 472, 35-42 , 2016 , IF: 2.199 , 2/32 [Q1]
Reproducibility in density functional theory calculations of solids , , Science , 351 (6280), 1415-aad3000-7 , 2016 , IF: 34.661 , 2/63 [Q1]
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , , ACS Nano , 10 (1), 1462-1474 , 2016 , IF: 13.334 , 9/271 [Q1]
2015
Controlling the Size of Hot Injection Made Nanocrystals by Manipulating the Diffusion Coefficient of the Solute , , JACS (Journal of the American Chemical Society) , 137 (7), 2495–2505 , 2015 , IF: 13.038 , 10/163 [Q1]
Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature , , Journal of Nuclear Materials , 458, 288-295 , 2015 , IF: 2.199 , 2/32 [Q1]
2014
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 , IF: 7.443 , 5/88 [Q1]
Solution Enthalpy of Po and Te in solid Lead-Bismuth Eutectic , , Journal of Nuclear Materials , 450 (1–3), 287–291 , 2014 , IF: 1.865 , 2/34 [Q1]
Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis , , Journal of Physical Chemistry C , 118 (10), 5317–5327 , 2014 , IF: 4.772 , 32/259 [Q1]
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals , , Critical Reviews in Solid State and Materials Sciences , 39 (1), 1-24 , 2014 , IF: 6.450 , 24/259 [Q1]
Ab initio based thermal property predictions at a low cost: An error analysis , , Physical Review B , 89, 014304 , 2014 , IF: 3.736 , 14/67, Q1
Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence , , Journal of the American Ceramic Society , 97 (1), 258-266 , 2014 , IF: 2.610 , 3/26 [Q1]
2013
Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6 , , CrystEngComm , 2013 (15), 10440-10444 , 2013 , IF: 3.858 , 4/23 [Q1]
Ranking the stars: A refined Pareto approach to computational materials design , , Physical Review Letters , 111 (7), 075501 , 2013 , IF: 7.728 , 6/77 [Q1]
First-principles study of possible shallow donors in ZnAl2 O4 spinel , , Physical Review B , 87 (17), 174101 , 2013 , IF: 3.664 , 14/67 [Q1]
2012
Direct observation of substitutional Ga after ion implantation in Ge by means of extended x-ray absorption fine structure , , Applied Physics Letters , 101 (26), 261904 , 2012 , IF: 3.794 , 19/127 [Q1]
Tuning of CeO2 buffer layers for coated superconductors through doping , , Applied Surface Science , 260, 32-35 , 2012 , IF: 2.112 , 2/17 [Q1]
Classical toy models for the monopole shift and the quadrupole shift , , Physical Chemistry Chemical Physics (PCCP) , 2012 (14) 11308-11317 , 2012 , IF: 3.829 , 6/34 [Q1]
Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential , , Journal of Physics: Condensed Matter , 24 (20), 205503 , 2012 , IF: 2.355 , 20/68 [Q2]
Is the 7/2− 1 isomeric state of 43S spherical? , , Physical Review Letters , 108 (16), 162501 , 2012 , IF: 7.943 , 5/83 [Q1]
Lattice position and thermal stability of diluted As in Ge , , Journal of Applied Physics , 111, 053528 , 2012 , IF: 2.210 , 31/127 [Q1]
2011
Crystal structure prediction for iron as inner core material in heavy terrestrial planets , , Earth and Planetary Science Letters , 312, 237–242 , 2011 , IF: 4.180 , 4/76 [Q1]
Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure , , Physical Review B , 84, 054110 , 2011 , IF: 3.691 , 13/69 [Q1]
Hyperfine field and hyperfine anomalies of copper impurities in iron , , Physical Review C , 84, 014323 , 2011 , IF: 3.308 , 5/21 [Q1]
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 , , New Journal of Physics , 13, 063002 , 2011 , IF: 4.177 , 8/84 [Q1]
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system , , Physical Review B , 83, 184201 , 2011 , IF: 3.691 , 13/69 [Q1]
2010
Lattice location study of ion implanted Sn and Sn-related defects in Ge , , Physical Review B , 81, 155204 , 2010 , IF: 3.774 , 13/68 [Q1]
Electron penetration into the nucleus and its effect on the quadrupole interaction , , Physical Review A , 81, 032507 , 2010 , IF: 2.861 , 9/78 [Q1]
Diluted manganese on the bond-centered site in germanium , , Applied Physics Letters , 97, 151914 , 2010 , IF: 3.820 , 15/118 [Q1]
Dynamic lattice distortions in Sr2RuO4: microscopic studies by perturbed angular correlation spectroscopy and ab initio calculations , , Journal of Physics: Condensed Matter , 22, 385602 , 2010 , IF: 2.332 , 18/68 [Q2]
2009
Spin-density wave in Cr: Nesting versus low-lying thermal excitations , , Physical Review B , 80 (18), 184420 , 2009 , IF: 3.475
Transition Metal Impurities on the Bond-Centered Site in Germanium , , Physical Review Letters , 102 (6), 065502 , 2009 , IF: 7.320
The magnetization of γ′-Fe4N: theory vs. experiment , , Physica Status Solidi (b) - Basic Solid State Physics , 246 (5), 909-928 , 2009 , IF: 1.150
Non CMM publications (A1)
Hybrid exchange-correlation functionals applied to hyperfine interactions at lanthanide and actinide impurities in Fe , , Physical Review B , 77 (15), 155101 , 2008
Structural characterization of the Zr4 Al3 and Hf4 Al3 compounds by means of hyperfine interaction studies , , EPL (Europhysics letters) , 77 (4), 43001 , 2007
Interpreting Mössbauer spectra reflecting an infinite number of sites: An application to Fe1−xSi synthesized by pulsed laser annealing , , Physical Review B , 74 (18), 184108 , 2006
Temperature dependence of the electric-field gradient in hcp-Cd from first principles , , Physical Review B , 74 (14), 144304 , 2006
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field , , Physical Review B , 70 (15), 155419 , 2004
Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient , , Physical Review B , 70 (15), 155418 , 2004
Ab Initio Calculation of Hyperfine Interaction Parameters: Recent Evolutions, Recent Examples , , Hyperfine Interactions , , 2004
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field , , Physical Review B , 70 (15), 155419 , 2004
Strain analysis in ultrathin silicide layers in Fe/CsCl-(FeSi)-Fe-57/Fe sandwiches , , Applied Physics Letters , 85 (2), 200 , 2004
Formation and microstructure of cubic metastable iron silicides synthesized during pulsed laser annealing , , Hyperfine Interactions , 151-152 (1-4), 131-144 , 2003
Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients , , Physical Review B , 66 (19), 195103 , 2002
Study of concentration variations in the metastable [CsCl]Fe1−xSi phase , , Materials Science and Engineering: B , 89 (1-3), 386-389 , 2002
What density-functional theory can tell us about the spin-density wave in Cr , , Journal of Physics: Condensed Matter , 14 (12), 3275 , 2002
Magnetization changes induced by 4d/5sp impurities in iron , , Journal of Magnetism and Magnetic Materials , 226-230 (1), 1035-1037 , 2001
An Interference Approach to Perturbed Angular Correlation Spectroscopy , , Hyperfine Interactions , 135 (1-4), 311-315 , 2001
Spin fluctuations in Y1−xScxMn2 and Y(Mn1−xAlx)2 observed by perturbed-angular-correlation spectroscopy , , Physica B: Condensed Matter , 293, 3-4, 376-381 , 2001
Dynamic spin correlations in U(In1-xSnx)3 heavy-fermion compounds: A perturbed angular correlation study , , Physical Review B , 63 (19), 195103 , 2001
Measurement of a strong atomic hyperfine field allowing the determination of nuclear g-factors in (sub)nanosecond states , , Nuclear Instruments and Methods in Physics Research Section A , 462 (3), 588-595 , 2001
Hyperfine Fields and Local Structure at 4d and 5sp Impurities in bcc Iron , , Hyperfine Interactions , 133 (1-4), 239-243 , 2001
Local Magnetism of Isolated Mo Atoms at Substitutional and Interstitial Sites in Yb Metal: Experiment and Theory , , Physical Review Letters , 85 (9), 1978-1981 , 2000
The magnetism of UX3 compounds (X = In, Pb, Ga) from symmetry considerations and perturbed-angular-correlation spectroscopy , , Journal of Physics: Condensed Matter , 12 (21), 4629 , 2000
Hyperfine fields and local lattice relaxation at 4d and 5sp impurities in bcc iron , , Physical Review B , 62 (1), 461-467 , 2000
Longitudinal spin-density-wave ordering in thin epitaxial chromium layers , , Journal of Applied Physics , 85 (8), 4836 , 1999
Spin-density-wave magnetism in Cr studied by perturbed angular correlation spectroscopy , , Journal of Magnetism and Magnetic Materials , 198-199, 641-643 , 1999
Electric-field gradients used to measure atomic short range order: as a case-study , , The European Physical Journal B , 7 (3), 371-375 , 1999
The magnetic structure of UIn3: PAC on a polycrystal , , Journal of Physics: Condensed Matter , 10 (37), 8381 , 1998
Spin-density-wave magnetism in layered chromium studied by perturbed-angular-correlation spectroscopy , , Physical Review B , 57 (10), R5575-R5578 , 1998
Energy-resolved Mössbauer spectroscopy with broad-band synchrotron radiation , , Hyperfine Interactions , 000 (1-4), 341-344 , 1998
Structural and Magnetic Ordering of Chromium in Ag/Cr Multilayers , , Physical Review Letters , 81 (12), 2562-2565 , 1998
Comment on "Oscillation of the Fe and Co magnetic moments near the sharp (1 -1 0) Fe/Co interface" , , Physical Review Letters , 80 (7), 1569-1569 , 1998
Mixed phase in cubic and hexagonal HoMn2111Cd PAC and 119Sn, 57Fe Mössbauer studies , , Journal of Magnetism and Magnetic Materials , 177-181 (2), 1083-1084 , 1998
Magnetic and structural properties of Cr in Ag/Cr(001) multilayers , , Journal of Magnetism and Magnetic Materials , 165 (1-3), 462-464 , 1997
Structure and magnetism of BCC-Fe/Co multilayers studied by means of perturbed angular correlation spectroscopy , , Journal of Magnetism and Magnetic Materials , 175 (1-2), 23-32 , 1997
Spatial and temperature dependence of magnetic moment perturbations near the (1-10) Fe/Co interface , , Applied Physics Letters , 70 (24), 3302 , 1997
Oscillation of the Fe and Co Magnetic Moments near the Sharp (1-10) Fe/Co Interface , , Physical Review Letters , 78 (2), 362-365 , 1997
Perturbed angular correlation study of 3d transition metal multilayers , , Physica B: Condensed Matter , 237-238, 244-246 , 1997
Oscillation of the Fe and Co magnetic moments at the sharp (1–10) Fe/Co interface and temperature dependence of the near interface moments , , Journal of Applied Physics , 81 (8), 4343 , 1997
A perturbed angular correlation study of Fe/Co multilayers on (10)-GaAs , , Journal of Magnetism and Magnetic Materials , 156 (1-3), 71-72 , 1996
Time-integrated nuclear resonant forward scattering of synchrotron radiation , , Physical Review B , 54 (22), 16003-16009 , 1996
Perturbed angular correlation analysis of the magnetic state in the pseudo-binary system U(In1−xSnx)3 , , Journal of Magnetism and Magnetic Materials , 140-144 (2), 1263-1264 , 1995
Miscellaneous
2022 - 2024
Invited talk
Testing the hell out of DFT codes with virtual oxides , , https://www.dft2022.be/ , Brussels, Belgium , Sun, 28/08/2022 to Fri, 02/09/2022 2018
Invited talk
The road to accuracy: machine-learning-accelerated silicon ab initio simulations , , Si forum 2018 , Okayama, Japan , Mon, 19/11/2018 to Wed, 21/11/2018 Invited talk
Speeding up materials discovery and design: from high-throughput screening to machine learning , , MSNANO-18 , Faisalabad, Pakistan , Mon, 19/02/2018 to Tue, 20/02/2018 2017
Invited talk
The Delta project: current status and future directions , , Abidev 2017 , Fréjus, France , Tue, 09/05/2017 to Fri, 12/05/2017 2016
Invited talk
Density-functional theory and experiment: a match made in heaven or in hell? , , EMN Meeting 2016 on Computation and Theory , Las Vegas, NV, USA , Mon, 10/10/2016 to Fri, 14/10/2016 Invited talk
Everything you need to remember about density-functional theory and its reliability , , ViCoM Young Researchers Meeting 2016 , Vienna, Austria , Thu, 22/09/2016 to Fri, 23/09/2016 Invited talk
Quality Control: Has Your DFT Code Been Δ-approved? , , 2016 TMS Annual Meeting & Exhibition , Nashville, TN, USA , Sun, 14/02/2016 to Thu, 18/02/2016 2015
Invited talk
Bringing DFT codes back to the testbench: what did we learn? , , Future Technologies in Automated Simulations - CECAM , Lausanne, Switzerland , Mon, 08/06/2015 to Wed, 10/06/2015 Invited talk
DFT and experiment: a match made in heaven or in hell? , , Abidev2015 , Liège, Belgium , Tue, 28/04/2015 to Thu, 30/04/2015 2014
Invited talk
Three years of computer experiments about Po and LBE: what did we learn? , , SEARCH/MAXIMA 2014 International Workshop , Karlsruhe, Germany , Fri, 03/10/2014 Invited talk
Ab initio modeling for the design of TCO’s: structural properties , , The future of transparent conducting oxides , Hasselt, Belgium , Tue, 26/08/2014 Invited talk
Hyperfine interactions , , 21st WIEN2k workshop , Nantes, France , Wed, 02/07/2014 to Sat, 05/07/2014 Invited talk
Hyperfine interactions (and how to calculate them in WIEN2k) , , 21st WIEN2k workshop , Nantes (France) , Wed, 02/07/2014 to Sat, 05/07/2014 Invited talk
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments , , PSI-seminar , Villigen (Switzerland) , Fri, 09/05/2014 Invited talk
How to validate pseudopotentials? Methods of comparison , , (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
The Delta parameter: which precision has a meaning on physical results? , , (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
DFT vs. reality: the error budget , , 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
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , , (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 , , (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 , , (presenting author S. Cottenier) MRS Fall Meeting , Boston, USA , Sun, 25/11/2012 to Fri, 30/11/2012 Invited talk
Computational Materials Science: are you being served? , , OCAS PhD Day 2012 , Gent, Belgium , Tue, 06/11/2012 Invited talk
Error bars for solid-state density-functional theory predictions , , (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Mon, 01/10/2012 to Fri, 05/10/2012 Invited talk
Ab intio calculation of electric-field gradients: past, present and future , , HFI/NQI 2012 International Conference , Beijing, China , Mon, 10/09/2012 to Fri, 14/09/2012 Invited talk
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , , (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? , , (presenting author S. Cottenier), 19th WIEN2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012 Invited talk
Hyperfine interactions -- and how to do it in WIEN2k , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012 Invited talk
Hyperfine Interactions , , School on "Functional Properties at the Atomic Scale" , Vaalbeek, Belgium , Mon, 21/05/2012 to Fri, 25/05/2012 2011
Invited talk
Computational materials design for electricity generation in the 22nd century , , (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 Invited talk
Electron penetration into the nucleus and its effect on the quadrupole interaction , , Seminar at the Zernike Institute for Advanced Materials , Rijksuniversiteit Groningen, Groningen, The Netherlands , Fri, 14/01/2011 2009
Invited talk
Gamma'-Fe4N: facts, hypotheses and open questions , , , Seminar at the Leibniz Institute for Solid State and Materials Research, Dresden, Germany , Mon, 21/09/2009 2018
Accelerating materials screening with machine learning: The case study of silicon , , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
The road to accuracy: machine-learning-accelerated silicon ab initio simulations , , Okayama University seminar , Okayama, Japan , Thu, 22/11/2018
How many materials are left to discover? An exploration of quaternary space , , 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 , , ML4MS Conference , Espoo, Finland , 19 , Thu, 03/05/2018 to Fri, 04/05/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , , 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 , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
2016
Density-functional theory and experiment: a match made in heaven or in hell? , , ICAMM 2016 , Rennes, France , Mon, 05/09/2016 to Wed, 07/09/2016
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , , EMRS Spring Meeting 2016 , Lille, France , Mon, 02/05/2016 to Fri, 06/05/2016
Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals , , 2019 MRS (Materials Research Society) Spring Meeting & Exhibit , Phoenix, AZ, USA , Mon, 28/03/2016 to Sat, 02/04/2016
2015
Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection , , IWMCG-8 , Spa, Belgium , Sun, 15/11/2015 to Wed, 18/11/2015
'Bringing DFT codes back to the test bench: what did we learn? , , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
High-throughput screening of extrinsic point defect properties in Si and Ge , , Euro-TMCS I , Granada, Spain , 19 , Wed, 28/01/2015 to Fri, 30/01/2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties , , 39th International Conference and Exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , 63 , Sun, 25/01/2015 to Fri, 30/01/2015
2014
Teaching hyperfine interactions in the 21st century , , HFI/NQI 2014 , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions , , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge , , EMRS Spring Meeting 2014 , Lille, France , X-16 , Mon, 26/05/2014 to Fri, 30/05/2014
2013
Ligand engineering of colloidal nanocrystals , , 14th UGent FEA PhD Symposium , Ghent Belgium , 83 , Fri, 06/12/2013
Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications , , Belgian Physical Society Meeting , Louvain-la-neuve, Belgium , CMN4 , Wed, 22/05/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials , , Semi-annual SEARCH progress meeting , Pula, Sardinia, Italy , Mon, 06/05/2013 to Wed, 08/05/2013
An extended Pareto approach to computational materials design , , (presenting author K. Lejaeghere) DPG Spring Meeting , Regensburg, Germany , p. 390 , Mon, 11/03/2013 to Fri, 15/03/2013
2012
Theorethical thermochemistry of Po interacting with LBE and filter materials , , 11th International Workshop on Spallation Materials Technology , Gent, Belgium , Mon, 05/11/2012 to Fri, 09/11/2012
Pragmatic band gap calculations as a 'sieve' for experimental tabulations , , 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Tue, 02/10/2012 to Fri, 05/10/2012
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis , , 14th International Conference on Theoretical Aspects of Catalysis (ICTAC-14 - 2012) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , , (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 , , (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
2011
Tuning of CeO2 buffer layers for coated superconductors through metal doping , , E-MRS 2011 Fall Meeting , Warsaw, Poland , Mon, 19/09/2011 to Fri, 23/09/2011
Structure prediction in the Zn-Al-O phase diagram , , DN-NSM 2011 international workshop , Poitiers, France , p. 27 , Thu, 23/06/2011 to Sat, 25/06/2011
DFT study of La2Ce2O7 : a question of order , , Annual meeting of the Belgian Ceramic Society 2011 (BCerS 2011) , Mons, Belgium , Mon, 07/02/2011
2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , , 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions , CERN, Geneva, Switzerland , Mon, 13/09/2010 to Fri, 17/09/2010
Crystalline Fe under TPa pressures: simple or complex? , , International Conference on Advanced Materials Modeling (ICAMM 2010) , Institut des Matériaux Jean Rouxel, Université de Nantes, France , Thu, 08/07/2010 to Sat, 10/07/2010
Hyperfine Interactions , , 17th WIEN2k workshop , Institut des Matériaux Jean Rouxel, Université de Nantes, Nantes, France , Mon, 05/07/2010 to Wed, 07/07/2010
Hyperfine Interactions: an introduction , , (invited) | Erasmus Intensive Program on 'Engineering and characterization of nanostructures by photon, ion beam and nuclear methods' , Leuven, Belgium , Sun, 25/04/2010 to Tue, 04/05/2010
2009
Relativistic effects in solid-state DFT (Invited talk) , , 16th WIEN2k workshop , Materials Simulation Center, Penn State University, State College, USA , Tue, 23/06/2009 to Fri, 26/06/2009
Hyperfine properties of solids calculated from first principles: why do we care? (Invited) , , Seminar at the Laboratoire de Chimie du Solide Minéral, Université Henri Poincaré , Nancy, France , Thu, 04/06/2009
Lessons from quantum chemistry: accurate quadrupole interactions and electron single-point properties , , Workshop: 'Understanding inorganic materials with the help of NMR spectroscopy and electronic calculations' , Dresden, Germany , Tue, 24/03/2009 to Wed, 25/03/2009
2018
Machine learning and materials science: ab initio screening to microstructure analysis , , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , , QCB13 , Brussels, Belgium , Tue, 30/01/2018
2017
A Multionjective search for alternative tungsten alloys in nuclear fusion , , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , , International Workshop on Machine Learning for Materials Science , Espoo, Finland , Wed, 08/03/2017 to Thu, 09/03/2017
2016
A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution , , 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 , , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
Quality control: Has your DFT code been Δ-approved? , , IAP Annual Meeting , Liège, Belgium , Mon, 12/09/2016
The High-Throughput approach to Computational Materials Design , , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016
Tuning vacancy trapping by impurities in Si and Ge through high-throughput selection , , EMRS Spring Meeting 2016 , Lille, France , Mon, 02/05/2016 to Fri, 06/05/2016
2015
Predicting sound in planetary inner cores using quantum physics , , VSC user day , Antwerp, Belgium , Mon, 30/11/2015
'Quality control: Has your DFT code been Δ-approved? , , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , , 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
the Delta-benchmark: precision assessment of DFT solid state codes , , 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
Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals , , Euro-TMCS I , Granada, Spain , Wed, 28/01/2015 to Fri, 30/01/2015
2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , , FEA Research Symposium 2014 , Ghent, Belgium , Fri, 05/12/2014
Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core , , Ab Initio Description of Iron and Steel 2014 , Ringberg, Germany , Sun, 26/10/2014 to Fri, 31/10/2014
The 245 keV level of 111Cd: nuclear quadrupole moment and its error bar , , 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
Ab initio high-throughput study of extrinsic point defects in Si and Ge , , 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
High-pressure equations of state for iron and the interior structure of super-Earths , , European Planetary Science Congress , Cascais, Portugal , Sun, 07/09/2014 to Fri, 12/09/2014
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications , , Quantum Chemistry in Belgium , Namur, Belgium , Thu, 23/01/2014
2013
A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors , , (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013 , Ghent, Belgium , Fri, 06/12/2013
Ligand engineering of colloidal nanocrystals , , 14th UGent FEA PhD Symposium , Ghent Belgium , Fri, 06/12/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications , , 15th International Conference on Density Functional Theory and its Applications , Durham, UK , Mon, 09/09/2013 to Fri, 13/09/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods , , (presenting author: S. Cottenier), 20th Wien2k Workshop , State College (PA), USA , Mon, 12/08/2013 to Thu, 15/08/2013
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots , , EMRS Spring Meeting 2013 , Strasbourg France , Mon, 27/05/2013 to Fri, 31/05/2013
Materials for Energy: The Role of Computational Materials Design , , (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge , Brussels, Belgium , Sat, 20/04/2013
2012
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan , , New insights on metals under extreme conditions , Paris, France , Thu, 13/12/2012 to Sat, 15/12/2012
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6 , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Pragmatic band gap calculations as a sieve for experimental tabulations , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Structural trends and band gaps within the Al-Zn-O system , , ICAMM 2012 & VASP Workshop , Nantes, France , Mon, 11/06/2012 to Sat, 16/06/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy , , (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 , , DFTM2012 , Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , , QCB10 , Brussels, Belgium , Fri, 10/02/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , , MolSim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012
2011
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , 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 , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Computationele zoektocht naar een waardig alternatief voor staal , , ie-prijzen 2010 , Brussels, Belgium , Thu, 25/11/2010
Crystalline Fe under TPa pressures: simple or complex? , , Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar , Ringberg Castle, Tegernsee, Germany , Sun, 24/10/2010 to Fri, 29/10/2010
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 , , 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions , CERN, Geneva, Switzerland , Mon, 13/09/2010 to Fri, 17/09/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , , Psi-k Conference , Berlin, Germany , Sun, 12/09/2010 to Thu, 16/09/2010
Crystalline Fe under TPa pressures: simple or complex? , , Psi-k Conference , Berlin, Germany , Sun, 12/09/2010 to Thu, 16/09/2010
A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift , , High Resolution Molecular Spectroscopy 2009 , Castellamare di Stabia, Italy , Tue, 31/08/2010 to Sat, 04/09/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , CAMD Summer School 2010 , Lyngby, Denmark , Sat, 14/08/2010 to Fri, 20/08/2010
Ab initio calculations on the enthalpy of formation in the FeCr-system , , 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) , , OCAS PhD Day , Zelzate, Belgium , Thu, 10/06/2010