Rogge SMJ - Search Results

1

Interfacial study of clathrates confined in reversed silica pores.

Mileo PGM, Rogge SMJ, Houlleberghs M, Breynaert E, Martens JA, Van Speybroeck V. Mileo PGM, et al. Among authors: rogge smj. J Mater Chem A Mater. 2021 Sep 9;9(38):21835-21844. doi: 10.1039/d1ta03105h. eCollection 2021 Oct 5. J Mater Chem A Mater. 2021. PMID: 34707871 Free PMC article.

2

A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks.

Rogge SM, Vanduyfhuys L, Ghysels A, Waroquier M, Verstraelen T, Maurin G, Van Speybroeck V. Rogge SM, et al. J Chem Theory Comput. 2015 Dec 8;11(12):5583-97. doi: 10.1021/acs.jctc.5b00748. Epub 2015 Nov 12. J Chem Theory Comput. 2015. PMID: 26642981

3

Acidity Constant (pK_a ) 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. De Meyer T, et al. Chemphyschem. 2016 Nov 4;17(21):3447-3459. doi: 10.1002/cphc.201600734. Epub 2016 Sep 30. Chemphyschem. 2016. PMID: 27570194 Free PMC article.

4

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. Rogge SM, et al. Chem Mater. 2016 Aug 23;28(16):5721-5732. doi: 10.1021/acs.chemmater.6b01956. Epub 2016 Jul 25. Chem Mater. 2016. PMID: 27594765 Free PMC article.

5

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. Rogge SMJ, et al. Chem Soc Rev. 2017 Jun 6;46(11):3134-3184. doi: 10.1039/c7cs00033b. Chem Soc Rev. 2017. PMID: 28338128 Free PMC article. Review.

6

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. Demuynck R, et al. Among authors: rogge smj. J Chem Theory Comput. 2017 Dec 12;13(12):5861-5873. doi: 10.1021/acs.jctc.7b01014. Epub 2017 Dec 1. J Chem Theory Comput. 2017. PMID: 29131647 Free PMC article.

7

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

Rogge SMJ, Waroquier M, Van Speybroeck V. Rogge SMJ, et al. Acc Chem Res. 2018 Jan 16;51(1):138-148. doi: 10.1021/acs.accounts.7b00404. Epub 2017 Nov 20. Acc Chem Res. 2018. PMID: 29155552 Free PMC article.

8

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. Caratelli C, et al. Among authors: rogge smj. Chemphyschem. 2018 Feb 19;19(4):420-429. doi: 10.1002/cphc.201701109. Epub 2018 Jan 9. Chemphyschem. 2018. PMID: 29239511 Free PMC article.

9

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. Vanduyfhuys L, et al. Among authors: rogge smj. Nat Commun. 2018 Jan 15;9(1):204. doi: 10.1038/s41467-017-02666-y. Nat Commun. 2018. PMID: 29335556 Free PMC article.

10

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. Rogge SMJ, et al. J Chem Theory Comput. 2018 Mar 13;14(3):1186-1197. doi: 10.1021/acs.jctc.7b01134. Epub 2018 Mar 5. J Chem Theory Comput. 2018. PMID: 29444398

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