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Michel Waroquier

Explore the profile of Michel Waroquier including associated specialties, affiliations and a list of published articles. Areas
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Articles 128
Citations 931
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Recent Articles
1.
Cnudde P, Redekop E, Dai W, Porcaro N, Waroquier M, Bordiga S, et al.
Angew Chem Int Ed Engl . 2021 Jan; 60(18):10016-10022. PMID: 33496374
The diffusion of saturated and unsaturated hydrocarbons is of fundamental importance for many zeolite-catalyzed processes. Transport of small alkenes in the confined zeolite pores can become hindered, resulting in a...
2.
De Bruecker L, Everaert J, Van Der Voort P, Stevens C, Waroquier M, Van Speybroeck V
Chemphyschem . 2020 Sep; 21(22):2489-2505. PMID: 32914533
Covalent triazine frameworks (CTFs) with polypyridyl ligands are very promising supports to anchor photocatalytic complexes. Herein, we investigate the photophysical properties of a series of ligands which vary by the...
3.
Cnudde P, Demuynck R, Vandenbrande S, Waroquier M, Sastre G, Van Speybroeck V
J Am Chem Soc . 2020 Mar; 142(13):6007-6017. PMID: 32157875
The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward light olefins. The catalyst is a supramolecular system consisting of nanometer-sized inorganic cages, decorated by Brønsted acid...
4.
Rogge S, Waroquier M, Van Speybroeck V
Nat Commun . 2019 Oct; 10(1):4842. PMID: 31649249
Soft porous crystals (SPCs) harbor a great potential as functional nanoporous materials owing to their stimuli-induced and tuneable morphing between different crystalline phases. These large-amplitude phase transitions are often assumed...
5.
Bailleul S, Yarulina I, Hoffman A, Dokania A, Abou-Hamad E, Dutta Chowdhury A, et al.
J Am Chem Soc . 2019 Aug; 141(37):14823-14842. PMID: 31464134
A systematic molecular level and spectroscopic investigation is presented to show the cooperative role of Brønsted acid and Lewis acid sites in zeolites for the conversion of methanol. Extra-framework alkaline-earth...
6.
Caratelli C, Hajek J, Meijer E, Waroquier M, Van Speybroeck V
Chemistry . 2019 Aug; 25(67):15315-15325. PMID: 31461187
UiO-66, composed by Zr-oxide inorganic bricks [Zr (μ -O) (μ -OH) ] and organic terephthalate linkers, is one of the most studied metal-organic frameworks (MOFs) due to its exceptional thermal,...
7.
Lamaire A, Wieme J, Rogge S, Waroquier M, Van Speybroeck V
J Chem Phys . 2019 Mar; 150(9):094503. PMID: 30849909
In this article, we investigate the influence of anharmonicities and nuclear quantum effects (NQEs) in modelling the structural properties and thermal expansion of the empty MOF-5 metal-organic framework. To introduce...
8.
Vandenbrande S, Waroquier M, Van Speybroeck V, Verstraelen T
J Chem Theory Comput . 2018 Oct; 14(12):6359-6369. PMID: 30376328
We present a new algorithm that allows for an efficient evaluation of the Henry coefficient of a guest molecule inside a porous material, which permits to use ab initio energy...
9.
Demuynck R, Wieme J, Rogge S, Dedecker K, Vanduyfhuys L, Waroquier M, et al.
J Chem Theory Comput . 2018 Oct; 14(11):5511-5526. PMID: 30336016
Various kinds of flexibility have been observed in metal-organic frameworks, which may originate from the topology of the material or the presence of flexible ligands. The construction of free energy...
10.
Cnudde P, De Wispelaere K, Vanduyfhuys L, Demuynck R, Van der Mynsbrugge J, Waroquier M, et al.
ACS Catal . 2018 Oct; 8(10):9579-9595. PMID: 30319885
Catalytic alkene cracking on H-ZSM-5 involves a complex reaction network with many possible reaction routes and often elusive intermediates. Herein, advanced molecular dynamics simulations at 773 K, a typical cracking...