| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1416 | 2016 |
| The Abinit project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ... Computer Physics Communications 248, 107042, 2020 | 641 | 2020 |
| 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 | 626 | 2014 |
| Thermal unequilibrium of strained black CsPbI3 thin films JA Steele, H Jin, I Dovgaliuk, RF Berger, T Braeckevelt, H Yuan, C Martin, ... Science 365 (6454), 679-684, 2019 | 579 | 2019 |
| V. peybroeck, JM Wills, JR Yates, GX Zhang, S. Cottenier K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351, 1415-1423, 2016 | 450 | 2016 |
| Missing linkers: an alternative pathway to UiO-66 electronic structure engineering A De Vos, K Hendrickx, P Van Der Voort, V Van Speybroeck, ... Chemistry of Materials 29 (7), 3006-3019, 2017 | 238 | 2017 |
| Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study K Hendrickx, DEP Vanpoucke, K Leus, K Lejaeghere, ... Inorganic chemistry 54 (22), 10701-10710, 2015 | 193 | 2015 |
| 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 94 (23), 235418, 2016 | 148 | 2016 |
| First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors A De Vos, K Lejaeghere, DEP Vanpoucke, JJ Joos, PF Smet, ... Inorganic chemistry 55 (5), 2402-2412, 2016 | 122 | 2016 |
| Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks J Wieme, K Lejaeghere, G Kresse, V Van Speybroeck Nature communications 9 (1), 4899, 2018 | 119 | 2018 |
| Exploring lanthanide doping in UiO-66: a combined experimental and computational study of the electronic structure K Hendrickx, JJ Joos, A De Vos, D Poelman, PF Smet, V Van Speybroeck, ... Inorganic chemistry 57 (9), 5463-5474, 2018 | 65 | 2018 |
| Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47 (V) framework DEP Vanpoucke, K Lejaeghere, V Van Speybroeck, M Waroquier, ... The Journal of Physical Chemistry C 119 (41), 23752-23766, 2015 | 52 | 2015 |
| How to verify the precision of density-functional-theory implementations via reproducible and universal workflows E Bosoni, L Beal, M Bercx, P Blaha, S Blügel, J Bröder, M Callsen, ... Nature Reviews Physics 6 (1), 45-58, 2024 | 34 | 2024 |
| Charge transfer induced energy storage in CaZnOS: Mn–insight from experimental and computational spectroscopy JJ Joos, K Lejaeghere, K Korthout, A Feng, D Poelman, PF Smet Physical Chemistry Chemical Physics 19 (13), 9075-9085, 2017 | 32 | 2017 |
| 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—Condensed Matter and Materials Physics 83 (18), 184201, 2011 | 32 | 2011 |
| 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 … L Errico, K Lejaeghere, J Runco, SN Mishra, M Rentería, S Cottenier The Journal of Physical Chemistry C 120 (40), 23111-23120, 2016 | 30 | 2016 |
| 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 (1), 014304, 2014 | 29 | 2014 |
| 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 | 29 | 2013 |
| Quasi-1D physics in metal-organic frameworks: MIL-47 (V) from first principles DEP Vanpoucke, JW Jaeken, S De Baerdemacker, K Lejaeghere, ... Beilstein journal of nanotechnology 5 (1), 1738-1748, 2014 | 28 | 2014 |
| Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD) L Joos, K Lejaeghere, JM Huck, V Van Speybroeck, B Smit Energy & Environmental Science 8 (8), 2480-2491, 2015 | 25 | 2015 |
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