| 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 | 1491* | 2016 |
| Synthesis modulation as a tool to increase the catalytic activity of metal–organic frameworks: the unique case of UiO-66 (Zr) F Vermoortele, B Bueken, G Le Bars, B Van de Voorde, M Vandichel, ... Journal of the American Chemical Society 135 (31), 11465-11468, 2013 | 1074 | 2013 |
| Metal–organic and covalent organic frameworks as single-site catalysts SMJ Rogge, A Bavykina, J Hajek, H Garcia, AI Olivos-Suarez, ... Chemical Society Reviews 46 (11), 3134-3184, 2017 | 1004 | 2017 |
| 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 | 611 | 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 | 554 | 2019 |
| Advances in theory and their application within the field of zeolite chemistry V Van Speybroeck, K Hemelsoet, L Joos, M Waroquier, RG Bell, ... Chemical Society Reviews 44 (20), 7044-7111, 2015 | 524 | 2015 |
| Electrophilicity and nucleophilicity index for radicals F De Vleeschouwer, V Van Speybroeck, M Waroquier, P Geerlings, ... Organic letters 9 (14), 2721-2724, 2007 | 501 | 2007 |
| Electronic effects of linker substitution on Lewis acid catalysis with metal–organic frameworks F Vermoortele, M Vandichel, B Van de Voorde, R Ameloot, M Waroquier, ... Angewandte Chemie International Edition 51 (20), 4887-4890, 2012 | 482 | 2012 |
| Regioselectivity in the ring opening of non-activated aziridines S Stanković, M D'hooghe, S Catak, H Eum, M Waroquier, ... Chemical Society Reviews 41 (2), 643-665, 2012 | 474 | 2012 |
| Systematic study of the chemical and hydrothermal stability of selected “stable” Metal Organic Frameworks K Leus, T Bogaerts, J De Decker, H Depauw, K Hendrickx, H Vrielinck, ... Microporous and mesoporous materials 226, 110-116, 2016 | 349 | 2016 |
| Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems S Billiet, K De Bruycker, F Driessen, H Goossens, V Van Speybroeck, ... Nature chemistry 6 (9), 815-821, 2014 | 345 | 2014 |
| i-PI 2.0: A universal force engine for advanced molecular simulations V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ... Computer Physics Communications 236, 214-223, 2019 | 336 | 2019 |
| A complete catalytic cycle for supramolecular methanol‐to‐olefins conversion by linking theory with experiment DM McCann, D Lesthaeghe, PW Kletnieks, DR Guenther, MJ Hayman, ... Angewandte Chemie 120 (28), 5257-5260, 2008 | 330 | 2008 |
| Unraveling the reaction mechanisms governing methanol‐to‐olefins catalysis by theory and experiment K Hemelsoet, J Van der Mynsbrugge, K De Wispelaere, M Waroquier, ... ChemPhysChem 14 (8), 1526-1545, 2013 | 312 | 2013 |
| Strongly Reducing (Diarylamino)benzene-Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation C Krishnaraj, H Sekhar Jena, L Bourda, A Laemont, P Pachfule, J Roeser, ... Journal of the American Chemical Society 142 (47), 20107-20116, 2020 | 310 | 2020 |
| Understanding the Failure of Direct C C Coupling in the Zeolite‐Catalyzed Methanol‐to‐Olefin Process D Lesthaeghe, V Van Speybroeck, GB Marin, M Waroquier Angewandte Chemie 118 (11), 1746-1751, 2006 | 307 | 2006 |
| Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process I Yarulina, K De Wispelaere, S Bailleul, J Goetze, M Radersma, ... Nature chemistry 10 (8), 804-812, 2018 | 267 | 2018 |
| Structure-mechanical stability relations of metal-organic frameworks via machine learning PZ Moghadam, SMJ Rogge, A Li, CM Chow, J Wieme, N Moharrami, ... Matter 1 (1), 219-234, 2019 | 258 | 2019 |
| First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study V Van Speybroeck, K De Wispelaere, J Van der Mynsbrugge, ... Chemical Society Reviews 43 (21), 7326-7357, 2014 | 249 | 2014 |
| Active site engineering in UiO-66 type metal–organic frameworks by intentional creation of defects: a theoretical rationalization M Vandichel, J Hajek, F Vermoortele, M Waroquier, DE De Vos, ... CrystEngComm 17 (2), 395-406, 2015 | 236 | 2015 |
