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Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio-catechol.

Bomon J, Van Den Broeck E, Bal M, Liao Y, Sergeyev S, Van Speybroeck V, Sels BF, Maes BU.

Angew Chem Int Ed Engl. 2019 Nov 25. doi: 10.1002/anie.201913023. [Epub ahead of print]


Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals.

Rogge SMJ, Waroquier M, Van Speybroeck V.

Nat Commun. 2019 Oct 24;10(1):4842. doi: 10.1038/s41467-019-12754-w.


Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective.

Wieme J, Vandenbrande S, Lamaire A, Kapil V, Vanduyfhuys L, Van Speybroeck V.

ACS Appl Mater Interfaces. 2019 Oct 23;11(42):38697-38707. doi: 10.1021/acsami.9b12533. Epub 2019 Oct 9.


A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion.

Bailleul S, Yarulina I, Hoffman AEJ, Dokania A, Abou-Hamad E, Chowdhury AD, Pieters G, Hajek J, De Wispelaere K, Waroquier M, Gascon J, Van Speybroeck V.

J Am Chem Soc. 2019 Sep 18;141(37):14823-14842. doi: 10.1021/jacs.9b07484. Epub 2019 Sep 9.


Dynamic Interplay between Defective UiO-66 and Protic Solvents in Activated Processes.

Caratelli C, Hajek J, Meijer EJ, Waroquier M, Van Speybroeck V.

Chemistry. 2019 Dec 2;25(67):15315-15325. doi: 10.1002/chem.201903178. Epub 2019 Oct 31.


Thermal unequilibrium of strained black CsPbI3 thin films.

Steele JA, Jin H, Dovgaliuk I, Berger RF, Braeckevelt T, Yuan H, Martin C, Solano E, Lejaeghere K, Rogge SMJ, Notebaert C, Vandezande W, Janssen KPF, Goderis B, Debroye E, Wang YK, Dong Y, Ma D, Saidaminov M, Tan H, Lu Z, Dyadkin V, Chernyshov D, Van Speybroeck V, Sargent EH, Hofkens J, Roeffaers MBJ.

Science. 2019 Aug 16;365(6454):679-684. doi: 10.1126/science.aax3878. Epub 2019 Jul 25.


Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes.

Muniz-Miranda F, De Bruecker L, De Vos A, Vanden Bussche F, Stevens CV, Van Der Voort P, Lejaeghere K, Van Speybroeck V.

J Phys Chem A. 2019 Aug 15;123(32):6854-6867. doi: 10.1021/acs.jpca.9b05216. Epub 2019 Aug 1.


A Switchable Domino Process for the Construction of Novel CO2 -Sourced Sulfur-Containing Building Blocks and Polymers.

Ouhib F, Grignard B, Van Den Broeck E, Luxen A, Robeyns K, Van Speybroeck V, Jerome C, Detrembleur C.

Angew Chem Int Ed Engl. 2019 Aug 19;58(34):11768-11773. doi: 10.1002/anie.201905969. Epub 2019 Jul 18.


Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site.

Brogaard RY, Kømurcu M, Dyballa MM, Botan A, Van Speybroeck V, Olsbye U, De Wispelaere K.

ACS Catal. 2019 Jun 7;9(6):5645-5650. doi: 10.1021/acscatal.9b00721. Epub 2019 May 22.


Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations.

Kapil V, Wieme J, Vandenbrande S, Lamaire A, Van Speybroeck V, Ceriotti M.

J Chem Theory Comput. 2019 May 14;15(5):3237-3249. doi: 10.1021/acs.jctc.8b01297. Epub 2019 Apr 30.


On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5.

Lamaire A, Wieme J, Rogge SMJ, Waroquier M, Van Speybroeck V.

J Chem Phys. 2019 Mar 7;150(9):094503. doi: 10.1063/1.5085649.


Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks.

Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V.

Nat Commun. 2018 Nov 21;9(1):4899. doi: 10.1038/s41467-018-07298-4.


Ab Initio Evaluation of Henry Coefficients Using Importance Sampling.

Vandenbrande S, Waroquier M, Van Speybroeck V, Verstraelen T.

J Chem Theory Comput. 2018 Dec 11;14(12):6359-6369. doi: 10.1021/acs.jctc.8b00892. Epub 2018 Nov 9.


Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks.

Demuynck R, Wieme J, Rogge SMJ, Dedecker KD, Vanduyfhuys L, Waroquier M, Van Speybroeck V.

J Chem Theory Comput. 2018 Nov 13;14(11):5511-5526. doi: 10.1021/acs.jctc.8b00725. Epub 2018 Nov 5.


How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5.

Cnudde P, De Wispelaere K, Vanduyfhuys L, Demuynck R, Van der Mynsbrugge J, Waroquier M, Van Speybroeck V.

ACS Catal. 2018 Oct 5;8(10):9579-9595. doi: 10.1021/acscatal.8b01779. Epub 2018 Sep 5.


Publisher Correction: Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process.

Yarulina I, De Wispelaere K, Bailleul S, Goetze J, Radersma M, Abou-Hamad E, Vollmer I, Goesten M, Mezari B, Hensen EJM, Martínez-Espín JS, Morten M, Mitchell S, Perez-Ramirez J, Olsbye U, Weckhuysen BM, Van Speybroeck V, Kapteijn F, Gascon J.

Nat Chem. 2018 Aug;10(8):897. doi: 10.1038/s41557-018-0118-4.


Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process.

Yarulina I, De Wispelaere K, Bailleul S, Goetze J, Radersma M, Abou-Hamad E, Vollmer I, Goesten M, Mezari B, Hensen EJM, Martínez-Espín JS, Morten M, Mitchell S, Perez-Ramirez J, Olsbye U, Weckhuysen BM, Van Speybroeck V, Kapteijn F, Gascon J.

Nat Chem. 2018 Aug;10(8):804-812. doi: 10.1038/s41557-018-0081-0. Epub 2018 Jun 25. Erratum in: Nat Chem. 2018 Jul 10;:.


On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework.

Hajek J, Caratelli C, Demuynck R, De Wispelaere K, Vanduyfhuys L, Waroquier M, Van Speybroeck V.

Chem Sci. 2018 Jan 29;9(10):2723-2732. doi: 10.1039/c7sc04947a. eCollection 2018 Mar 14.


Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure.

Hendrickx K, Joos JJ, De Vos A, Poelman D, Smet PF, Van Speybroeck V, Van Der Voort P, Lejaeghere K.

Inorg Chem. 2018 May 7;57(9):5463-5474. doi: 10.1021/acs.inorgchem.8b00425. Epub 2018 Apr 16.


Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach.

Hoffman AEJ, Vanduyfhuys L, Nevjestić I, Wieme J, Rogge SMJ, Depauw H, Van Der Voort P, Vrielinck H, Van Speybroeck V.

J Phys Chem C Nanomater Interfaces. 2018 Feb 8;122(5):2734-2746. doi: 10.1021/acs.jpcc.7b11031. Epub 2018 Jan 8.


The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks.

Rogge SMJ, Caroes S, Demuynck R, Waroquier M, Van Speybroeck V, Ghysels A.

J Chem Theory Comput. 2018 Mar 13;14(3):1186-1197. doi: 10.1021/acs.jctc.7b01134. Epub 2018 Mar 5.


Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.

Vanduyfhuys L, Vandenbrande S, Wieme J, Waroquier M, Verstraelen T, Van Speybroeck V.

J Comput Chem. 2018 Jun 15;39(16):999-1011. doi: 10.1002/jcc.25173. Epub 2018 Feb 2.


Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals.

Vanduyfhuys L, Rogge SMJ, Wieme J, Vandenbrande S, Maurin G, Waroquier M, Van Speybroeck V.

Nat Commun. 2018 Jan 15;9(1):204. doi: 10.1038/s41467-017-02666-y.


Theoretical insight into the regioselective ring-expansions of bicyclic aziridinium ions.

Boydas EB, Tanriver G, D'hooghe M, Ha HJ, Van Speybroeck V, Catak S.

Org Biomol Chem. 2018 Jan 31;16(5):796-806. doi: 10.1039/c7ob02253k.


Formation of Fluorinated Amido Esters through Unexpected C3-C4 Bond Fission in 4-Trifluoromethyl-3-oxo-β-lactams.

Dao Thi H, Goossens H, Hertsen D, Otte V, Van Nguyen T, Van Speybroeck V, D'hooghe M.

Chem Asian J. 2018 Feb 16;13(4):421-431. doi: 10.1002/asia.201701636. Epub 2018 Jan 29.


Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66.

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

Chemphyschem. 2018 Feb 19;19(4):420-429. doi: 10.1002/cphc.201701109. Epub 2018 Jan 9.


Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory.

Van der Mynsbrugge J, Janda A, Lin LC, Van Speybroeck V, Head-Gordon M, Bell AT.

Chemphyschem. 2018 Feb 19;19(4):341-358. doi: 10.1002/cphc.201701084. Epub 2018 Jan 18. Review.


Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields.

Vandenbrande S, Verstraelen T, Gutiérrez-Sevillano JJ, Waroquier M, Van Speybroeck V.

J Phys Chem C Nanomater Interfaces. 2017 Nov 16;121(45):25309-25322. doi: 10.1021/acs.jpcc.7b08971. Epub 2017 Oct 24.


Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks.

Rogge SMJ, Waroquier M, Van Speybroeck V.

Acc Chem Res. 2018 Jan 16;51(1):138-148. doi: 10.1021/acs.accounts.7b00404. Epub 2017 Nov 20.


Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

Demuynck R, Rogge SMJ, Vanduyfhuys L, Wieme J, Waroquier M, Van Speybroeck V.

J Chem Theory Comput. 2017 Dec 12;13(12):5861-5873. doi: 10.1021/acs.jctc.7b01014. Epub 2017 Dec 1.


A series of sulfonic acid functionalized mixed-linker DUT-4 analogues: synthesis, gas sorption properties and catalytic performance.

Wang GB, Leus K, Hendrickx K, Wieme J, Depauw H, Liu YY, Van Speybroeck V, Van Der Voort P.

Dalton Trans. 2017 Oct 24;46(41):14356-14364. doi: 10.1039/c7dt02752d.


Reactivity of 3-Oxo-β-lactams with Respect to Primary Amines-An Experimental and Computational Approach.

Piens N, Goossens H, Hertsen D, Deketelaere S, Crul L, Demeurisse L, De Moor J, Van den Broeck E, Mollet K, Van Hecke K, Van Speybroeck V, D'hooghe M.

Chemistry. 2017 Dec 19;23(71):18002-18009. doi: 10.1002/chem.201703852. Epub 2017 Dec 4.


Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines.

Dolfen J, Boydas EB, Van Speybroeck V, Catak S, Van Hecke K, D'hooghe M.

J Org Chem. 2017 Oct 6;82(19):10092-10109. doi: 10.1021/acs.joc.7b01241. Epub 2017 Sep 15.


The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions.

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

ChemCatChem. 2017 Jun 22;9(12):2203-2210. doi: 10.1002/cctc.201601689. Epub 2017 May 4.


Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer-PSS-1.

Smet S, Vandenbrande S, Verlooy P, Kerkhofs S, Breynaert E, Kirschhock CEA, Martineau-Corcos C, Taulelle F, Van Speybroeck V, Martens JA.

Chemistry. 2017 Aug 22;23(47):11286-11293. doi: 10.1002/chem.201701237. Epub 2017 Jul 17.


Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions.

Houck HA, De Bruycker K, Billiet S, Dhanis B, Goossens H, Catak S, Van Speybroeck V, Winne JM, Du Prez FE.

Chem Sci. 2017 Apr 1;8(4):3098-3108. doi: 10.1039/c7sc00119c. Epub 2017 Feb 16.


Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering.

De Vos A, Hendrickx K, Van Der Voort P, Van Speybroeck V, Lejaeghere K.

Chem Mater. 2017 Apr 11;29(7):3006-3019. doi: 10.1021/acs.chemmater.6b05444. Epub 2017 Mar 10.


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

Rogge SMJ, Bavykina A, Hajek J, Garcia H, Olivos-Suarez AI, Sepúlveda-Escribano A, Vimont A, Clet G, Bazin P, Kapteijn F, Daturi M, Ramos-Fernandez EV, Llabrés I Xamena FX, Van Speybroeck V, Gascon J.

Chem Soc Rev. 2017 Jun 6;46(11):3134-3184. doi: 10.1039/c7cs00033b. Review.


Tandem Addition of Phosphite Nucleophiles Across Unsaturated Nitrogen-Containing Systems: Mechanistic Insights on Regioselectivity.

Debrouwer W, Hertsen D, Heugebaert TS, Boydas EB, Van Speybroeck V, Catak S, Stevens CV.

J Org Chem. 2017 Jan 6;82(1):188-201. doi: 10.1021/acs.joc.6b02340. Epub 2016 Dec 21.


Cutting the cost of carbon capture: a case for carbon capture and utilization.

Joos L, Huck JM, Van Speybroeck V, Smit B.

Faraday Discuss. 2016 Oct 20;192:391-414.


Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion.

Rogge SM, Wieme J, Vanduyfhuys L, Vandenbrande S, Maurin G, Verstraelen T, Waroquier M, Van Speybroeck V.

Chem Mater. 2016 Aug 23;28(16):5721-5732. Epub 2016 Jul 25.


Towards metal-organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection.

Stassen I, Bueken B, Reinsch H, Oudenhoven JFM, Wouters D, Hajek J, Van Speybroeck V, Stock N, Vereecken PM, Van Schaijk R, De Vos D, Ameloot R.

Chem Sci. 2016 Sep 1;7(9):5827-5832. doi: 10.1039/c6sc00987e. Epub 2016 May 24.


Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.

De Meyer T, Ensing B, Rogge SM, De Clerck K, Meijer EJ, Van Speybroeck V.

Chemphyschem. 2016 Nov 4;17(21):3447-3459. doi: 10.1002/cphc.201600734. Epub 2016 Sep 30.


DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes.

Wouters S, Van Speybroeck V, Van Neck D.

J Chem Phys. 2016 Aug 7;145(5):054120. doi: 10.1063/1.4959817.


Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations.

Wieme J, Vanduyfhuys L, Rogge SMJ, Waroquier M, Van Speybroeck V.

J Phys Chem C Nanomater Interfaces. 2016 Jul 14;120(27):14934-14947. doi: 10.1021/acs.jpcc.6b04422. Epub 2016 Jun 13.


Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development.

Verstraelen T, Vandenbrande S, Heidar-Zadeh F, Vanduyfhuys L, Van Speybroeck V, Waroquier M, Ayers PW.

J Chem Theory Comput. 2016 Aug 9;12(8):3894-912. doi: 10.1021/acs.jctc.6b00456. Epub 2016 Jul 22.


Reproducibility in density functional theory calculations of solids.

Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EK, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NA, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht IL, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MI, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunström P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S.

Science. 2016 Mar 25;351(6280):aad3000. doi: 10.1126/science.aad3000.


A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.

Bueken B, Vermoortele F, Cliffe MJ, Wharmby MT, Foucher D, Wieme J, Vanduyfhuys L, Martineau C, Stock N, Taulelle F, Van Speybroeck V, Goodwin AL, De Vos D.

Chemistry. 2016 Mar 1;22(10):3264-3267. doi: 10.1002/chem.201600330. Epub 2016 Feb 11.


Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia.

Moors SL, Brigou B, Hertsen D, Pinter B, Geerlings P, Van Speybroeck V, Catak S, De Proft F.

J Org Chem. 2016 Feb 19;81(4):1635-44. doi: 10.1021/acs.joc.5b02794. Epub 2016 Feb 5.


Mechanical energy storage performance of an aluminum fumarate metal-organic framework.

Yot PG, Vanduyfhuys L, Alvarez E, Rodriguez J, Itié JP, Fabry P, Guillou N, Devic T, Beurroies I, Llewellyn PL, Van Speybroeck V, Serre C, Maurin G.

Chem Sci. 2016 Jan 1;7(1):446-450. doi: 10.1039/c5sc02794b. Epub 2015 Oct 5.

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