E-LIB Suche - Ergebnisse für: Lejaeghere, Kurt

1

How to verify the precision of density-functional-theory im..:

Bosoni, Emanuele ; Beal, Louis ; Bercx, Marnik...
Nature Reviews Physics. 6 (2023) 1 - p. 45-58 , 2023

Link: https://doi.org/10.1038/..

2

Towards accurate processing-structure-property links using ..:

Larmuseau, Michiel ; Theuwissen, Koenraad ; Lejaeghere, Kurt...
Scripta Materialia. 211 (2022) - p. 114478 , 2022

Link: https://doi.org/10.1016/..

3

A first-principles reassessment of the Fe-N phase diagram i..:

De Waele, Sam ; Lejaeghere, Kurt ; Leunis, Elke..
Journal of Alloys and Compounds. 775 (2019) - p. 758-768 , 2019

Link: https://doi.org/10.1016/..

4

Electronic properties of heterogenized Ru(ii) polypyridyl p..:

De Vos, Arthur ; Lejaeghere, Kurt ; Muniz Miranda, Francesco...
Journal of Materials Chemistry A. 7 (2019) 14 - p. 8433-8442 , 2019

Link: https://doi.org/10.1039/..

5

Optical Properties of Isolated and Covalent Organic Framewo..:

Muniz-Miranda, Francesco ; De Bruecker, Liesbeth ; De Vos, Arthur...
The Journal of Physical Chemistry A. 123 (2019) 32 - p. 6854-6867 , 2019

Link: https://doi.org/10.1021/..

6

Thermal unequilibrium of strained black CsPbI3thin films:

Steele, Julian A. ; Jin, Handong ; Dovgaliuk, Iurii...
Science. 365 (2019) 6454 - p. 679-684 , 2019

Link: https://doi.org/10.1126/..

7

Exploring Lanthanide Doping in UiO-66: A Combined Experimen..:

Hendrickx, Kevin ; Joos, Jonas J. ; De Vos, Arthur...
Inorganic Chemistry. 57 (2018) 9 - p. 5463-5474 , 2018

Link: https://doi.org/10.1021/..

8

Charge transfer induced energy storage in CaZnOS:Mn – insig..:

Joos, Jonas J. ; Lejaeghere, Kurt ; Korthout, Katleen...
Physical Chemistry Chemical Physics. 19 (2017) 13 - p. 9075-9085 , 2017

Link: https://doi.org/10.1039/..

9

Missing Linkers: An Alternative Pathway to UiO-66 Electroni..:

De Vos, Arthur ; Hendrickx, Kevin ; Van Der Voort, Pascal..
Chemistry of Materials. 29 (2017) 7 - p. 3006-3019 , 2017

Link: https://doi.org/10.1021/..

10

First-Principles Study of Antisite Defect Configurations in..:

De Vos, Arthur ; Lejaeghere, Kurt ; Vanpoucke, Danny E. P....
Inorganic Chemistry. 55 (2016) 5 - p. 2402-2412 , 2016

Link: https://doi.org/10.1021/..

11

Reproducibility in density functional theory calculations o..:

Lejaeghere, Kurt ; Bihlmayer, Gustav ; Björkman, Torbjörn...
Science. 351 (2016) 6280 - p. 1415 ff. , 2016

Link: http://www.jstor.org/sta..

12

Reproducibility in density functional theory calculations o..:

Lejaeghere, Kurt ; Bihlmayer, Gustav ; Björkman, Torbjörn...
Science. 351 (2016) 6280 - p. , 2016

Link: https://doi.org/10.1126/..

13

Is the error on first-principles volume predictions absolut..:

Lejaeghere, Kurt ; Vanduyfhuys, Louis ; Verstraelen, Toon..
Computational Materials Science. 117 (2016) - p. 390-396 , 2016

Link: https://doi.org/10.1016/..

14

Precision of Electric-Field Gradient Predictions by Density..:

Errico, Leonardo ; Lejaeghere, Kurt ; Runco, Jorge...
The Journal of Physical Chemistry C. 120 (2016) 40 - p. 23111-23120 , 2016

Link: https://doi.org/10.1021/..

15

Understanding Intrinsic Light Absorption Properties of UiO-..:

Hendrickx, Kevin ; Vanpoucke, Danny E. P. ; Leus, Karen...
Inorganic Chemistry. 54 (2015) 22 - p. 10701-10710 , 2015

Link: https://doi.org/10.1021/..