FWO 3G048612 (MOFs)

FWO 3G048612 (MOFs)

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B/12561/*

Promotor(s)

V. Van Speybroeck

Description

Gecombineerde experimentele en computationele studie van elektronisch gemoduleerde metaal-organische rooster (MOF) katalysatoren
Financierende partij: FWO

Attachments (ZAP restricted field)

FWO overeenkomst G.0486.12N.pdf

TIER1

2017-37 Studying the mechanical and thermal stability of UiO-66 with a full quantum mechanical description / Period: 01/07/2017 to 31/12/2017 / Node days: 4320 days / Users: R. Demuynck, S.M.J. Rogge, V. Van Speybroeck / Remaining days: 3587 days

FWO MOFs (3G048612) B/12561/*

15-021 Unraveling dehydroxylation pathways on UiO-66 type systems with metadynamics / Period: 01/09/2015 to 29/02/2016 / Node days: 3304 days / Users: J. Hajek, M. Vandichel, V. Van Speybroeck / Remaining days: 1859 days

FWO MOFs (3G048612) B/12561/*

2014-043 Structural transformations during dehydroxylation reactions of UiO-66 type metal-organic frameworks / Period: 15/11/2014 to 30/04/2015 / Node days: 4720 days / Users: M. Vandichel, J. Hajek / Remaining days: 4720 days

FWO M. Vandichel FWO3E02013004201, FWO MOFs (3G048612) B/12561/*

2014-025 Modeling aldol condensations in metal-organic frameworks with hybrid functional calculations / Period: 14/07/2014 to 31/12/2014 / Node days: 2304 days / Users: J. Hajek, M. Vandichel / Remaining days: 0 days

FWO MOFs (3G048612) B/12561/*, FWO M. Vandichel FWO3E02013004201

Project publications (A1)

C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

ChemPhysChem 19 (4), 420-429 (2018)

http://dx.doi.org/10.1002/cphc.201701109

C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Journal of Catalysis 352, 401-414 (2017)

http://dx.doi.org/10.1016/j.jcat.2017.06.014

J. Hajek, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck

The remarkable amphoteric nature of defective UiO-66 in catalytic reactions

ChemCatChem 9 (12), 2203-2210 (2017)

http://dx.doi.org/10.1002/cctc.201601689

S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon

Metal-organic and covalent organic frameworks as single-site catalysts

Chemical Society Reviews 46 (11), 3134-3184 (2017)

http://dx.doi.org/10.1039/C7CS00033B

J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Journal of Catalysis 331, 1-12 (2015)

http://dx.doi.org/10.1016/j.jcat.2015.08.015

B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster

Angewandte Chemie int. Ed. 127, 14118 –14123 (2015)

http://dx.doi.org/10.1002/anie.201505512

M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck

Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization

CrystEngComm 17 (2), 395-406 (2015)

http://dx.doi.org/10.1039/C4CE01672F

P. Valvekens, M. Vandichel, M. Waroquier, V. Van Speybroeck, D. De Vos

Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites

Journal of Catalysis 317, 1–10 (2014)

http://dx.doi.org/10.1016/j.jcat.2014.06.006

F. Vermoortele, B. Bueken, G. Le Bars, B. Van de Voorde, M. Vandichel, K. Houthoofd, A. Vimont, M. Daturi, M. Waroquier, V. Van Speybroeck, C. Kirschhock, D. De Vos

Synthesis modulation as a tool to increase the catalytic activity of MOFs: the unique case of UiO-66(Zr)

JACS (Journal of the American Chemical Society) 135 (31), 11465–11468 (2013)

http://dx.doi.org/10.1021/ja405078u

M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck

Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization

Journal of Catalysis 305, 118-129 (2013)

http://dx.doi.org/10.1016/j.jcat.2013.04.017

Project related conferences, workshops, meetings & stays

NCCC XVII

Mon, 07/03/2016 to Wed, 09/03/2016

Participants: K. De Wispelaere, S. Bailleul, J. Hajek, Y. Pauwels, C. Caratelli

EUROMOF2015

Sun, 11/10/2015 to Wed, 14/10/2015

Participants: V. Van Speybroeck, M. Waroquier, J. Hajek, M. Vandichel

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials

Mon, 13/07/2015 to Thu, 23/07/2015

Participants: S.M.J. Rogge, R. Demuynck, J. Wieme

Visit to COK

Thu, 26/03/2015 to Fri, 27/03/2015

Participants: J. Hajek

NCCC XV

Mon, 02/03/2015 to Wed, 04/03/2015

Participants: P. Cnudde, M. Matton, B. Vernimmen, J. Hajek, K. Hendrickx, J. Van der Mynsbrugge, S. Bailleul

MolSim 2015: Understanding Molecular Simulations

Mon, 05/01/2015 to Fri, 16/01/2015

Participants: S.M.J. Rogge, R. Demuynck, P. Cnudde

25th Winter School for Theoretical Chemistry and Spectroscopy

Mon, 08/12/2014 to Fri, 12/12/2014

Participants: P. Cnudde, J. Hajek

Specialist course on efficient use of VASP

Thu, 23/10/2014 to Fri, 24/10/2014

Participants: K. Lejaeghere, M. Vandichel, J. Hajek, D.E.P. Vanpoucke

DZA-meeting

Tue, 07/10/2014

Participants: J. Van der Mynsbrugge, K. De Wispelaere, J. Hajek, M. Vandichel, P. Cnudde, T. Bogaerts, A. Van Yperen-De Deyne, D.E.P. Vanpoucke, K. Hemelsoet

15th NCCC conference

Mon, 10/03/2014 to Wed, 12/03/2014

Participants: K. Hemelsoet, S.L. Moors, K. De Wispelaere, T. Bogaerts, J. Hajek, T. Deconinck, P. Cnudde, T. Van Den Heede

ChemCYS

Thu, 27/02/2014 to Fri, 28/02/2014

Participants: J. Hajek, D. Hertsen, T. De Meyer, K. Hemelsoet

MOLSIM tutorial

Sun, 05/01/2014 to Fri, 17/01/2014

Participants: D. Hertsen, J. Hajek, K. Hendrickx

MACADEMIA Workshop

Tue, 11/06/2013 to Wed, 12/06/2013

Participants: T. Verstraelen, M. Vandichel, L. Vanduyfhuys

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FWO 3G048612 (MOFs)

Primary tabs

Content

SAP ref.

Promotor(s)

Description

Attachments (ZAP restricted field)

Project funding (ZAP restricted)

TIER1

Project publications (A1)

Project related conferences, workshops, meetings & stays

Postscript First

Postscript Second

Postscript Third

Preface First

Preface Second

Preface Third