prof. dr. Stefaan Cottenier
- ORCID iD
- 0000-0003-2541-8043
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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
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Hyperfine properties at Zr sites of Zr-based compounds : a DFT FP-LAPW and GIPAW study
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On the feasibility of online terbium extraction at ISOL@MYRRHA
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Twofold rattling mode-induced ultralow thermal conductivity in vacancy-ordered double perovskite Cs2SnI6
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Towards accurate processing-structure-property links using deep learning
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- Journal Article
- A1
- open access
Hg adatoms on graphene : a first-principles study
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Reactivity of single transition metal atoms on a hydroxylated amorphous silica surface : a periodic conceptual DFT investigation
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The electric field gradient as a signature of the binding and the local structure of adatoms on graphene
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Metal phosphide CuP2 as a promising thermoelectric material : an insight from a first-principles study
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Structural and electrochemical trends in mixed manganese oxides Nax(M0.44Mn0.56)O2 (M = Mn, Fe, Co, Ni) for sodium-ion battery cathode
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Race against the machine : can deep learning recognize microstructures as well as the trained human eye?
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The Abinit project : impact, environment and recent developments
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- Journal Article
- A1
- open access
Compact representations of microstructure images using triplet networks
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- Journal Article
- A1
- open access
Po-containing molecules in fusion and fission reactors
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- Journal Article
- A1
- open access
Po-210 production in the European DEMO fusion reactor
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- Journal Article
- A1
- open access
Alternative approach to populate and study the Th-229 nuclear clock isomer
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- Journal Article
- A1
- open access
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
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- Journal Article
- A1
- open access
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
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Precipitation in simultaneously nitrided and aged Mo-containing maraging steel
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Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl 3 or Fe 4 Al 13 and Fe 2 Al 5 or Fe 2 Al 5+x
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- Journal Article
- A1
- open access
Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
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Formation, structures and electronic properties of silicene oxides on Ag(111)
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- Miscellaneous
- open access
Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2 (vol 95, 075307, 2017)
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- Journal Article
- A1
- open access
Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2
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High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications
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Adsorption of volatile polonium and bismuth species on metals in various gas atmospheres : part I : adsorption of volatile polonium and bismuth on gold
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- Journal Article
- A1
- open access
Error estimates for density-functional theory predictions of surface energy and work function
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Precision of electric-field gradient predictions by density functional theory and implications for the nuclear quadrupole moment and its error bar of the Cd-111 245 keV 5/2(+) level
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- Journal Article
- A1
- open access
Solving the Christoffel equation: phase and group velocities
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Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals
(2016) -
- Journal Article
- A1
- open access
Ab initio study of the trapping of polonium on noble metals
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- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?
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- Journal Article
- A1
- open access
Reproducibility in density functional theory calculations of solids
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Ligand addition energies and the stoichiometry of colloidal nanocrystals
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Electronic structure and magnetic properties of dilute U impurities in metals
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Controlling the size of hot injection made Nanocrystals by manipulating the diffusion coefficient of the solute
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- Journal Article
- A1
- open access
Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature
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- Conference Paper
- C3
- open access
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
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- Conference Paper
- C3
- open access
Controlling the nano-particle size by manipulating the diffusion coefficient of the solute
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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Solution enthalpy of Po and Te in solid lead-bismuth eutectic
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- Journal Article
- A1
- open access
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
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Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis
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- Journal Article
- A1
- open access
Ab initio based thermal property predictions at a low cost : an error analysis
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- Journal Article
- A1
- open access
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
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- Journal Article
- A1
- open access
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
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- Conference Paper
- C3
- open access
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots
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Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆
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An extended Pareto approach to computational materials design
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- Conference Paper
- C3
- open access
Theoretical thermochemistry of Po interacting with LBE and filter materials