Stefaan Cottenier

Associate professor / Postdoc (EA08)
+32 (0)9 264 65 64
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903, 9052 Zwijnaarde
Office n°025

A1 publications

2017

Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2, Z.Y. Ni, X.D. Pi, S. Cottenier, D.R. Yang, 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, S.M. Alay-e-Abbas, S. Nazir, S. Cottenier, A. Shaukat, Scientific Reports, 7, 8439, 2017, IF: 4.259, 10/64 [Q1]
Precipitation in simultaneously nitrided and aged Mo-containing maraging steel, A. Verdiere, C. Hofer, S. De Waele, V. Bliznuk, S. Primig, S. Cottenier, M. D. Tran, B. Pennings, L. A. I. Kestens, R. H. Petrov, Materials Characterization, 131, 21-30, 2017, IF: 2.714, 8/74 [Q1]
Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111), M. Ali, Z.Y. Ni, S. Cottenier, Y. Liu, X.D. Pi, D.R. Yang, 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, A. Van Alboom, B. Lemmens, B. Breitbach, E. De Grave, S. Cottenier, K. Verbeken, Surface & Coating Technologies, 324, 419-428, 2017, IF: 2.589, 4/19 [Q1]
Adsorption of volatile polonium and bismuth species on metals in various gas atmospheres: Part I - Adsorption of volatile polonium and bismuth on gold, E. A. Maugeri, J. Neuhausen, R. Eichler, R. Dressler, K. Rijpstra, S. Cottenier, D. Piguet, A. Vogele, D. Schumann, A. Bronselaer, RADIOCHIMICA ACTA, 104 (11), 757-767, 2017, IF: 1.271, 13/33 [Q2]

2016

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, Chemistry of Materials, 29 (3), pp 975–984, 2016, IF: 9.41
Error estimates for density-functional theory predictions of surface energy and work function, S. De Waele, K. Lejaeghere, M. Sluydts, S. Cottenier, Physical Review B, Vol. 94, Iss. 23 — 15 December 2016, 2016, IF: 3.718, 16/67 [Q1]
Precision of Electric-Field Gradient Predictions by Density Functional Theory and Implications for the Nuclear Quadrupole Moment and Its Error Bar of the 111Cd 245 keV 5/2+ Level, L.A. Errico, K. Lejaeghere, J. Runco, S.N. Mishra, M. Renteria, S. Cottenier, Journal of Physical Chemistry C, 120 (40), 23111-23120, 2016, IF: 4.509, 40/271 [Q1]
Solving the Christoffel equation: phase and group velocities, J. Jaeken, S. Cottenier, Computer Physics Communications, 207, 445–451, 2016, IF: 3.635, 1/53 [Q1]
Electronic structure and magnetic properties of dilute U impurities in metals, S.K. Mohanta, S. Cottenier, S.N. Mishra, 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?, K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier, Computational Materials Science, 117, 390-396, 2016, IF: 2.086, 100/271 [Q2]
Reproducibility in density functional theory calculations of solids, K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier, Science, 351 (6280), 1415-aad3000-7, 2016, IF: 34.661, 2/63 [Q1]
Ab initio study of the trapping of polonium on noble metals, K. Rijpstra, A. Van Yperen-De Deyne, E. A. Maugeri, J. Neuhausen, M. Waroquier, V. Van Speybroeck, S. Cottenier, Journal of Nuclear Materials, 472, 35-42, 2016, IF: 2.199, 2/32 [Q1]
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals, M. Sluydts, K. De Nolf, V. Van Speybroeck, S. Cottenier, Z. Hens, 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, K. De Nolf, R.K. Capek, S. Abé, M. Sluydts, Y. Jang, J.C. Martins, S. Cottenier, E. Lifshitz, Z. Hens, 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, A. Van Yperen-De Deyne, K. Rijpstra, M. Waroquier, V. Van Speybroeck, S. Cottenier, 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, D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche, 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, K. Rijpstra, A. Van Yperen-De Deyne, J. Neuhausen, V. Van Speybroeck, S. Cottenier, 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, L. Joos, I. Filot, S. Cottenier, E. Hensen, M. Waroquier, V. Van Speybroeck, R.A. van Santen, Journal of Physical Chemistry C, 118 (10), 5317–5327, 2014, IF: 4.772, 32/259 [Q1]
Ab initio based thermal property predictions at a low cost: An error analysis, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier, Physical Review B, 89, 014304, 2014, IF: 3.736, 14/67, Q1
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, Critical Reviews in Solid State and Materials Sciences, 39 (1), 1-24, 2014, IF: 6.450, 24/259 [Q1]
Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence, D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, I. Van Driessche, P. Bultinck, 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, K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck, CrystEngComm, 2013 (15), 10440-10444, 2013, IF: 3.858, 4/23 [Q1]
Ranking the stars: A refined Pareto approach to computational materials design, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, Physical Review Letters, 111 (7), 075501, 2013, IF: 7.728, 6/77 [Q1]
First-principles study of possible shallow donors in ZnAl2 O4 spinel, H. Dixit, N. Tandon, S. Cottenier, R. Saniz, D. Lamoen, B. Partoens, 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, S. Decoster, B. Johannessen, C.J. Glover, S. Cottenier, T. Bierschenk, H. Salama, F. Kremer, K. Temst, A. Vantomme, M.C. Ridgway, Applied Physics Letters, 101 (26), 261904, 2012, IF: 3.794, 19/127 [Q1]
Tuning of CeO2 buffer layers for coated superconductors through doping, D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche, Applied Surface Science, 260, 32-35, 2012, IF: 2.112, 2/17 [Q1]
Classical toy models for the monopole shift and the quadrupole shift, K. Rose, S. Cottenier, 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, H. Dixit, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens, 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?, R. Chevrier, J.M. Daugas, L. Gaudefroy, Y. Ichikawa, H. Ueno, M. Hass, H. Haas, S. Cottenier, N. Aoi, K. Asahi, D.L. Balabanski, N. Fukuda, T. Furukawa, G. Georgiev, H. Hayashi, H. Iijima, N. Inabe, T. Inoue, M. Ishihara, Y. Ishii, D. Kameda, T. Kubo, T. Nanao, G. Neyens, T. Ohnishi, M.M. Rajabali, K. Suzuki, H. Takeda, M. Tsuchiya, N. Vermeulen, H. Watanabe, A. Yoshimi, Physical Review Letters, 108 (16), 162501, 2012, IF: 7.943, 5/83 [Q1]
Lattice position and thermal stability of diluted As in Ge, S. Decoster, U. Wahl, S. Cottenier, J.G. Correia, T. Mendonça, L.M. Amorim, L.M.C. Pereira, A. Vantomme, 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, S. Cottenier, M.I.J. Probert, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, 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, D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche, Physical Review B, 84, 054110, 2011, IF: 3.691, 13/69 [Q1]
Hyperfine field and hyperfine anomalies of copper impurities in iron, V.V. Golovko, F. Wauters, S. Cottenier, M. Breitenfeldt, V. De Leebeeck, S. Roccia, G. Soti, M. Tandecki, E. Traykov, S. Van Gorp, D. Zakoucky, N. Severijns, 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, H. Dixit, N. Tandon, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens, V. Van Speybroeck, M. Waroquier, 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, K. Lejaeghere, S. Cottenier, S. Claessens, M. Waroquier, V. Van Speybroeck, 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, S. Decoster, S. Cottenier, U. Wahl, J.G. Correia, A. Vantomme, Physical Review B, 81, 155204, 2010, IF: 3.774, 13/68 [Q1]
Electron penetration into the nucleus and its effect on the quadrupole interaction, K. Koch, K. Koepernik, D. Van Neck, H. Rosner, S. Cottenier, Physical Review A, 81, 032507, 2010, IF: 2.861 , 9/78 [Q1]
Diluted manganese on the bond-centered site in germanium, S. Decoster, S. Cottenier, U. Wahl, J.G. Correia, L.M.C. Pereira, C. Lacasta, M.R. Da Silva, A. Vantomme, 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, S.N. Mishra, M. Rots, S. Cottenier, 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, V. Vanhoof, M. Rots, S. Cottenier, Physical Review B, 80 (18), 184420, 2009, IF: 3.475
Transition Metal Impurities on the Bond-Centered Site in Germanium, S. Decoster, S. Cottenier, B. De Vries, H. Emmerich, U. Wahl, J.G. Correia, A. Vantomme, Physical Review Letters, 102 (6), 065502, 2009, IF: 7.320
The magnetization of γ′-Fe4N: theory vs. experiment, E.L. Peltzery y Blanca, J. Desimoni, N.E. Christensen, H. Emmerich, S. Cottenier, Physica Status Solidi (b) - Basic Solid State Physics, 246 (5), 909-928, 2009, IF: 1.150

Non CMM publications (A1)

Nuclear quadrupole moment of the 99Tc ground state, L.A. Errico, G. Darriba, M. Renteria, Z. Tang, H. Emmerich, S. Cottenier, Physical Review B, 77 (19), 195118, 2008
Hybrid exchange-correlation functionals applied to hyperfine interactions at lanthanide and actinide impurities in Fe, D. Torumba, P. Novák, S. Cottenier, Physical Review B, 77 (15), 155101, 2008
Structural characterization of the Zr4 Al3 and Hf4 Al3 compounds by means of hyperfine interaction studies, P. Wodniecki, A. Kulińska, B. Wodniecka, S. Cottenier, H.M. Petrilli, M. Uhrmacher, K.P. Lieb, EPL (Europhysics letters), 77 (4), 43001, 2007
Temperature dependence of the electric-field gradient in hcp-Cd from first principles, D. Torumba, K. Parlinski, M. Rots, S. Cottenier, Physical Review B, 74 (14), 144304, 2006
Interpreting Mössbauer spectra reflecting an infinite number of sites: An application to Fe1−xSi synthesized by pulsed laser annealing, A. Falepin, S. Cottenier, C.M. Comrie, A. Vantomme, Physical Review B, 74 (18), 184108, 2006
Hyperfine interactions at lanthanide impurities in Fe, D. Torumba, V. Vanhoof, M. Rots, S. Cottenier, Physical Review B, 74 (1), 014409, 2006
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field, V. Bellini, S. Cottenier, M. Cakmac, F. Manghi, M. Rots, Physical Review B, 70 (15), 155419, 2004
Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient, S. Cottenier, V. Bellini, M. Cakmac, F. Manghi, M. Rots, Physical Review B, 70 (15), 155418, 2004
Ab Initio Calculation of Hyperfine Interaction Parameters: Recent Evolutions, Recent Examples, S. Cottenier, V. Vanhoof, D. Torumba, V. Bellini, M. Cakmac, M. Rots, Hyperfine Interactions, , 2004
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field, V. Bellini, S. Cottenier, M. Cakmac, F. Manghi, M. Rots, Physical Review B, 70 (15), 155419, 2004
Strain analysis in ultrathin silicide layers in Fe/CsCl-(FeSi)-Fe-57/Fe sandwiches, B. Croonenborghs, F.M. Almeida, S. Cottenier, M. Rots, A. Vantomme, J. Meersschaut, Applied Physics Letters, 85 (2), 200, 2004
Formation and microstructure of cubic metastable iron silicides synthesized during pulsed laser annealing, A. Falepin, S. Cottenier, C.M. Comrie, O. Richard, H. Bender, G. Langouche, A. Vantomme, Hyperfine Interactions, 151-152 (1-4), 131-144, 2003
What density-functional theory can tell us about the spin-density wave in Cr, S. Cottenier, B. De Vries, J. Meersschaut, M. Rots, Journal of Physics: Condensed Matter, 14 (12), 3275, 2002
Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients, S. Jalali Asadabadi, S. Cottenier, H. Akbarzadeh, R. Saki, M. Rots, Physical Review B, 66 (19), 195103, 2002
Study of concentration variations in the metastable [CsCl]Fe1−xSi phase, A. Falepin, C.M. Comrie, S. Cottenier, A. Vantomme, Materials Science and Engineering: B, 89 (1-3), 386-389, 2002
Dynamic spin correlations in U(In1-xSnx)3 heavy-fermion compounds: A perturbed angular correlation study, S. Cottenier, S.N. Mishra, S. Demuynck, J.C. Spirlet, J. Meersschaut, M. Rots, 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, K. Vyvey, G. Neyens, S. Cottenier, D.L. Balabanski, N. Coulier, R. Coussement, G. Georgiev, A. Lépine-Szily, S. Ternier, S. Teughels, 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, S. Cottenier, H. Haas, Hyperfine Interactions, 133 (1-4), 239-243, 2001
Magnetization changes induced by 4d/5sp impurities in iron, H. Haas, S. Cottenier, Journal of Magnetism and Magnetic Materials, 226-230 (1), 1035-1037, 2001
An Interference Approach to Perturbed Angular Correlation Spectroscopy, S. Cottenier, M. Rots, Hyperfine Interactions, 135 (1-4), 311-315, 2001
Spin fluctuations in Y1−xScxMn2 and Y(Mn1−xAlx)2 observed by perturbed-angular-correlation spectroscopy, S. Demuynck, S.N. Mishra, A.A. Tulapurkar, S. Cottenier, J. Meersschaut, M. Rots, Physica B: Condensed Matter, 293, 3-4, 376-381, 2001
Local Magnetism of Isolated Mo Atoms at Substitutional and Interstitial Sites in Yb Metal: Experiment and Theory, A.A. Tulapurkar, S.N. Mishra, R.G. Pillay, H.G. Salunke, G.P. Das, S. Cottenier, 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, S. Demuynck, L. Sandratskii, S. Cottenier, J. Meersschaut, M. Rots, Journal of Physics: Condensed Matter, 12 (21), 4629, 2000
Hyperfine fields and local lattice relaxation at 4d and 5sp impurities in bcc iron, S. Cottenier, H. Haas, Physical Review B, 62 (1), 461-467, 2000
Longitudinal spin-density-wave ordering in thin epitaxial chromium layers, M. Rots, S. Demuynck, S. Cottenier, J. Dekoster, J. Meersschaut, Journal of Applied Physics, 85 (8), 4836, 1999
Spin-density-wave magnetism in Cr studied by perturbed angular correlation spectroscopy, J. Meersschaut, J. Dekoster, S. Demuynck, S. Cottenier, B. Swinnen, M. Rots, 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, S. Cottenier, J. Meersschaut, L. Vermeire, S. Demuynck, B. Swinnen, M. Rots, The European Physical Journal B, 7 (3), 371-375, 1999
Comment on "Oscillation of the Fe and Co magnetic moments near the sharp (1 -1 0) Fe/Co interface", B. Swinnen, J. Meersschaut, J. Dekoster, G. Langouche, S. Cottenier, S. Demuynck, M. Rots, Physical Review Letters, 80 (7), 1569-1569, 1998
Mixed phase in cubic and hexagonal HoMn2111Cd PAC and 119Sn, 57Fe Mössbauer studies, S. Cottenier, J. Meersschaut, S. Demuynck, B. Swinnen, M. Rots, K. Krop, J. Marzec, J. Żukrowski, J. Przewoźnik, E. Japa, Journal of Magnetism and Magnetic Materials, 177-181 (2), 1083-1084, 1998
The magnetic structure of UIn3: PAC on a polycrystal, S. Cottenier, S. Demuynck, D. Kaczorowski, J.C. Spirlet, J. Meersschaut, M. Rots, Journal of Physics: Condensed Matter, 10 (37), 8381, 1998
Spin-density-wave magnetism in layered chromium studied by perturbed-angular-correlation spectroscopy, J. Meersschaut, J. Dekoster, S. Demuynck, S. Cottenier, B. Swinnen, M. Rots, Physical Review B, 57 (10), R5575-R5578, 1998
Energy-resolved Mössbauer spectroscopy with broad-band synchrotron radiation, G. Neyens, J. Odeurs, R. Coussement, C. L'abbé, S. Cottenier, J. Ladrière, Hyperfine Interactions, 000 (1-4), 341-344, 1998
Structural and Magnetic Ordering of Chromium in Ag/Cr Multilayers, S. Demuynck, J. Meersschaut, J. Dekoster, B. Swinnen, R. Moons, A. Vantomme, S. Cottenier, M. Rots, Physical Review Letters, 81 (12), 2562-2565, 1998
Perturbed angular correlation study of 3d transition metal multilayers, B. Swinnen, J. Meersschaut, J. Dekoster, S. Demuynck, S. Cottenier, M. Rots, 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, B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, S. Cottenier, G. Langouche, M. Rots, Journal of Applied Physics, 81 (8), 4343, 1997
Magnetic and structural properties of Cr in Ag/Cr(001) multilayers, S. Demuynck, J. Meersschaut, J. Dekoster, R. Moons, B. Swinnen, S. Cottenier, M. Rots, 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, B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, S. Cottenier, G. Langouche, M. Rots, 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, B. Swinnen, J. Dekoster, J. Meersschaut, S. Cottenier, S. Demuynck, G. Langouche, M. Rots, Applied Physics Letters, 70 (24), 3302, 1997
Oscillation of the Fe and Co Magnetic Moments near the Sharp (1-10) Fe/Co Interface, B. Swinnen, J. Meersschaut, J. Dekoster, G. Langouche, S. Cottenier, S. Demuynck, M. Rots, Physical Review Letters, 78 (2), 362-365, 1997
A perturbed angular correlation study of Fe/Co multilayers on (10)-GaAs, B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, S. Cottenier, M. Rots, Journal of Magnetism and Magnetic Materials, 156 (1-3), 71-72, 1996
Time-integrated nuclear resonant forward scattering of synchrotron radiation, R. Coussement, S. Cottenier, C. L'abbé, 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, S. Cottenier, A. Toye, J.C. Spirlet, J.M. Winand, M. Rots, Journal of Magnetism and Magnetic Materials, 140-144 (2), 1263-1264, 1995

A2 publications

B publications

P1 publications

Keynote / Plenary / Invited talks

2017

Invited talk

The Delta project: current status and future directions, K. Lejaeghere, S. Cottenier, the Delta collaboration, Abidev 2017, Fréjus, France, Tue, 09/05/2017 to Fri, 12/05/2017

2016

Invited talk

Density-functional theory and experiment: a match made in heaven or in hell?, K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, the Delta collaboration, S. Cottenier, EMN Meeting 2016 on Computation and Theory, Las Vegas, NV, USA, Mon, 10/10/2016 to Fri, 14/10/2016
Everything you need to remember about density-functional theory and its reliability, S. Cottenier, ViCoM Young Researchers Meeting 2016, Vienna, Austria, Thu, 22/09/2016 to Fri, 23/09/2016
Quality Control: Has Your DFT Code Been Δ-approved?, K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier, 2016 TMS Annual Meeting & Exhibition, Nashville, TN, USA, Sun, 14/02/2016 to Thu, 18/02/2016

2015

Invited talk

Bringing DFT codes back to the testbench: what did we learn?, S. Cottenier, Future Technologies in Automated Simulations - CECAM, Lausanne, Switzerland, Mon, 08/06/2015 to Wed, 10/06/2015
DFT and experiment: a match made in heaven or in hell?, K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier, Abidev2015, Liège, Belgium, Tue, 28/04/2015 to Thu, 30/04/2015

2014

Invited talk

Three years of computer experiments about Po and LBE: what did we learn?, K. Rijpstra, A. Van Yperen-De Deyne, V. Van Speybroeck, S. Cottenier, SEARCH/MAXIMA 2014 International Workshop, Karlsruhe, Germany, Fri, 03/10/2014
Ab initio modeling for the design of TCO’s: structural properties, K. Rijpstra, K. Lejaeghere, M. Waroquier, V. Van Speybroeck, S. Cottenier, The future of transparent conducting oxides, Hasselt, Belgium, Tue, 26/08/2014
Hyperfine interactions , S. Cottenier, 21st WIEN2k workshop, Nantes, France, Wed, 02/07/2014 to Sat, 05/07/2014
Hyperfine interactions (and how to calculate them in WIEN2k), S. Cottenier, 21st WIEN2k workshop, Nantes (France), Wed, 02/07/2014 to Sat, 05/07/2014
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments, K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, S. Cottenier, PSI-seminar, Villigen (Switzerland), Fri, 09/05/2014
The Delta parameter: which precision has a meaning on physical results?, S. Cottenier, K. Lejaeghere, V. Van Speybroeck, (presenting author: S. Cottenier), Pseudopotentials and PAW atomic data: beyond a "black art"?, Paris, France, Tue, 28/01/2014 to Wed, 29/01/2014
How to validate pseudopotentials? Methods of comparison, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, France, Tue, 28/01/2014 to Wed, 29/01/2014
DFT vs. reality: the error budget, S. Cottenier, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne, Switzerland, Thu, 09/01/2014 to Sat, 11/01/2014

2013

Invited talk

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs, Gaithersburg, MD, USA, Tue, 13/08/2013 to Wed, 14/08/2013
Inverse Materials Design for Tungsten Alloys, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author S. Cottenier) International Workshop on High-throughput Materials Development, Ghent, Belgium, Tue, 11/06/2013 to Wed, 12/06/2013

2012

Invited talk

Finding candidate materials for the first wall of fusion reactors by an inverse strategy, K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, (presenting author S. Cottenier) MRS Fall Meeting, Boston, USA, Sun, 25/11/2012 to Fri, 30/11/2012
Computational Materials Science: are you being served?, S. Cottenier, OCAS PhD Day 2012, Gent, Belgium, Tue, 06/11/2012
Error bars for solid-state density-functional theory predictions, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations, Coimbra, Portugal, Mon, 01/10/2012 to Fri, 05/10/2012
Ab intio calculation of electric-field gradients: past, present and future, S. Cottenier, HFI/NQI 2012 International Conference, Beijing, China, Mon, 10/09/2012 to Fri, 14/09/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author K. Lejaeghere), 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
Hyperfine interactions -- and how to do it in WIEN2k, S. Cottenier, 19th wien2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Error bars on DFT predictions: sense or nonsense?, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier), 19th WIEN2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Hyperfine Interactions, S. Cottenier, 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, S. Cottenier,K. Lejaeghere,V. Van Speybroeck, (presenting author S. Cottenier) 4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials, La Plata (Argentina), Wed, 02/11/2011 to Fri, 04/11/2011
Electron penetration into the nucleus and its effect on the quadrupole interaction, K. Koch,S. Cottenier, Seminar at the Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Groningen, The Netherlands, Fri, 14/01/2011

2009

Gamma'-Fe4N: facts, hypotheses and open questions, S. Cottenier, Seminar at the Leibniz Institute for Solid State and Materials Research, Dresden, Germany, Mon, 21/09/2009

Talks

2018

How many materials are left to discover? An exploration of quaternary space, M. Sluydts, M. Larmuseau, T. Crepain, K. Dumon, K. Lejaeghere, S. Cottenier, ML4MS Conference, Espoo, Finland, 19, Thu, 03/05/2018 to Fri, 04/05/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT, T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha, AHPC18, Linz, Austria, Mon, 19/02/2018 to Wed, 21/02/2018

2017

A density-functional theory investigation of γ-Fe4N, α''-Fe16N2 and ε-Fe3N1+y precipitates in an Fe-N solid solution, S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017

2016

Density-functional theory and experiment: a match made in heaven or in hell?, K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier, ICAMM 2016, Rennes, France, Mon, 05/09/2016 to Wed, 07/09/2016
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals, M. Sluydts, K. De Nolf, V. Van Speybroeck, S. Cottenier, Z. Hens, EMRS Spring Meeting 2016, Lille, France, Mon, 02/05/2016 to Fri, 06/05/2016

2015

Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, 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?, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, 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, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, 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, D.E.P. Vanpoucke, S. Cottenier, P. Bultinck, V. Van Speybroeck, I. Van Driessche, 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, S. Cottenier, HFI/NQI 2014, Canberra, Australia, Sun, 21/09/2014 to Fri, 26/09/2014
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014
Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge, M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, EMRS Spring Meeting 2014, Lille, France, X-16, Mon, 26/05/2014 to Fri, 30/05/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014

2013

Ligand engineering of colloidal nanocrystals, M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier, 14th UGent FEA PhD Symposium, Ghent Belgium, 83, Fri, 06/12/2013
Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications, D.E.P. Vanpoucke, S. Van Damme, S. Cottenier, P. Bultinck, I. Van Driessche, V. Van Speybroeck, Belgian Physical Society Meeting, Louvain-la-neuve, Belgium, CMN4, Wed, 22/05/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials, K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck, 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, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author K. Lejaeghere) DPG Spring Meeting, Regensburg, Germany, p. 390, Mon, 11/03/2013 to Fri, 15/03/2013

2012

Theorethical thermochemistry of Po interacting with LBE and filter materials, K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck, 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, D.M. Tomecka, S. Cottenier, V. Van Speybroeck, M. Waroquier, 17th ETSF Workshop on Electronic Excitations, Coimbra, Portugal, Tue, 02/10/2012 to Fri, 05/10/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author S. Cottenier) ICAMM 2012 & VASP Workshop, Nantes, France, p. 34-35, Mon, 11/06/2012 to Sat, 16/06/2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier) Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012), Ringberg Castle (Tegernsee, Germany), p. 59, Sun, 29/04/2012 to Fri, 04/05/2012

2011

Structure prediction in the Zn-Al-O phase diagram, K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck, DN-NSM 2011 international workshop, Poitiers, France, p. 27, Thu, 23/06/2011 to Sat, 25/06/2011

2010

Electron penetration into the nucleus and its effect on the quadrupole interaction, K. Koch, K. Koepernik, D. Van Neck, S. Cottenier, 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?, S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier, 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, S. Cottenier, 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, S. Cottenier, (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), S. Cottenier, 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), S. Cottenier, 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, S. Cottenier, K. Koch, Workshop: 'Understanding inorganic materials with the help of NMR spectroscopy and electronic calculations', Dresden, Germany, Tue, 24/03/2009 to Wed, 25/03/2009

Posters

2018

The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT, T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha, QCB13, Brussels, Belgium, Tue, 30/01/2018

2017

A Multionjective search for alternative tungsten alloys in nuclear fusion, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, International Workshop on Machine Learning for Materials Science, Espoo, Finland, Wed, 08/03/2017 to Thu, 09/03/2017

2016

Error estimates for density-functional theory predictions of surface energy and work function, S. De Waele, K. Lejaeghere, M. Sluydts, S. Cottenier, ADIS 2016, Tegernsee, Germany, Mon, 03/10/2016 to Fri, 07/10/2016
A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution, S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier, ADIS 2016, Tegernsee, Germany, Mon, 03/10/2016 to Fri, 07/10/2016
Quality control: Has your DFT code been Δ-approved?, K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier, IAP Annual Meeting, Liège, Belgium, Mon, 12/09/2016
The High-Throughput approach to Computational Materials Design , M. Sluydts, T. Crepain, K. Dumon, V. Van Speybroeck, S. Cottenier, 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, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, 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, J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier, VSC user day, Antwerp, Belgium, Mon, 30/11/2015
'Quality control: Has your DFT code been Δ-approved?, K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier, Psi-k 2015, Donostia-San Sebastián, Spain, Mon, 07/09/2015 to Thu, 10/09/2015
the Delta-benchmark: precision assessment of DFT solid state codes, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, Berlin, Germany, Sun, 01/02/2015 to Thu, 05/02/2015
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, Berlin, Germany, Sun, 01/02/2015 to Thu, 05/02/2015
Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals, M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier, 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, M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, 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, J. Jaeken, M. Decock, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier, Ab Initio Description of Iron and Steel 2014, Ringberg, Germany, Sun, 26/10/2014 to Fri, 31/10/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge, M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014), Canberra, Australia, Sun, 21/09/2014 to Fri, 26/09/2014
The 245 keV level of 111Cd: nuclear quadrupole moment and its error bar, L. Errico, K. Lejaeghere, J. Runco, M. Renteria, S. Cottenier, 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014), Canberra, Australia, Sun, 21/09/2014 to Fri, 26/09/2014
High-pressure equations of state for iron and the interior structure of super-Earths, T. Van Hoolst, A. Rivoldini, K. Hakim, J. Jaeken, S. Cottenier, 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, D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche, Quantum Chemistry in Belgium, Namur, Belgium, Thu, 23/01/2014

2013

Ligand engineering of colloidal nanocrystals, M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier, 14th UGent FEA PhD Symposium, Ghent Belgium, Fri, 06/12/2013
A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013, Ghent, Belgium, Fri, 06/12/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications, D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche, 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, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, (presenting author: S. Cottenier), 20th Wien2k Workshop, State College (PA), USA, Mon, 12/08/2013 to Thu, 15/08/2013
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots, M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier, EMRS Spring Meeting 2013, Strasbourg France, Mon, 27/05/2013 to Fri, 31/05/2013
Materials for Energy: The Role of Computational Materials Design, K. Lejaeghere, K. Rijpstra, M. Sluydts, J. Jaeken, M. Waroquier, V. Van Speybroeck, S. Cottenier, (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge, Brussels, Belgium, Sat, 20/04/2013

2012

Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan, J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier, New insights on metals under extreme conditions, Paris, France, Thu, 13/12/2012 to Sat, 15/12/2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets, S. Cottenier, M.I.J. Probert, J. Jaeken, T. Van Hoolst, A. Rivoldini, M. Waroquier, 19th wien2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6, K. Rijpstra, M. Waroquier, S. Cottenier, V. Van Speybroeck, 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, D.M. Tomecka, M. Waroquier, V. Van Speybroeck, S. Cottenier, 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, K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck, 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, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author: K. Lejaeghere), BPS 2012, Brussels, Belgium, Wed, 30/05/2012
The ground state elemental crystals as a benchmark set for solid state DFT properties, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, DFTM2012, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis, L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen, 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, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, QCB10, Brussels, Belgium, Fri, 10/02/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis, L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen, 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), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, Umicore Scientific Awards Ceremony, Brussels, Belgium, Thu, 31/03/2011

2010

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system, K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Computationele zoektocht naar een waardig alternatief voor staal, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, ie-prijzen 2010, Brussels, Belgium, Thu, 25/11/2010
Crystalline Fe under TPa pressures: simple or complex?, S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier, 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, L.A. Errico, S. Cottenier, M. Renteria, 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, K. Koch, H. Rosner, K. Koepernik, D. Van Neck, S. Cottenier, Psi-k Conference, Berlin, Germany, Sun, 12/09/2010 to Thu, 16/09/2010
Crystalline Fe under TPa pressures: simple or complex?, S. Cottenier, M.I.J. Probert, V. Van Speybroeck, M. Waroquier, 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, K. Koch, H. Rosner, D. Van Neck, K. Koepernik, S. Cottenier, High Resolution Molecular Spectroscopy 2009 , Castellamare di Stabia, Italy, Tue, 31/08/2010 to Sat, 04/09/2010
Ab initio calculations on the enthalpy of formation in the FeCr-system, K. Rijpstra, S. Cottenier, V. Van Speybroeck, D. Van Neck, CAMD Summer School 2010, Lyngby, Denmark, Sat, 14/08/2010 to Fri, 20/08/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, CAMD Summer School 2010, Lyngby, Denmark, Sat, 14/08/2010 to Fri, 20/08/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, OCAS PhD Day, Zelzate, Belgium, Thu, 10/06/2010

Miscellaneous

Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure (vol 84, 054110, 2011), D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche, Phys. Rev. B , 2015, Correction