Bart De Sterck

Publications

A1 publications

Published

2013

[A1 Publication] Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations

Authors

Hemelsoet K.; Qian Q.; De Meyer T.; De Wispelaere K.; De Sterck B.; Weckhuysen B. M.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2013. 19(49): 16595 - 16606. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201301965

[A1 Publication] Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

Authors

Van Speybroeck V.; Hemelsoet K.; De Wispelaere K.; Qian Q.; Van der Mynsbrugge J.; De Sterck B.; Weckhuysen B. M.; Waroquier M.

ChemCatChem 2013. 5(1): 173 - 184. IF: 3.9 84/185 [Q2]

http://dx.doi.org/10.1002/cctc.201200580

2012

[A1 Publication] Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines

Authors

Mangelinckx S.; De Sterck B.; Colpaert F.; Catak S.; Jacobs J.; Rooryck S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.

Journal of Organic Chemistry 2012. 77(7): 3415 - 3425.

http://dx.doi.org/10.1021/jo300203t

2011

[A1 Publication] Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study

Authors

Furuncuoğlu T.; Değirmenci I.; Aviyente V.; Atilgan C.; De Sterck B.; Van Speybroeck V.; Waroquier M.

Polymer 2011. 52(24): 5503 - 5512.

http://dx.doi.org/10.1016/j.polymer.2011.10.009

2010

[A1 Publication] Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study

Authors

Pauwels E.; Declerck R.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2010. 114(49): 16655 - 16665.

http://dx.doi.org/10.1021/jp109763t

[A1 Publication] Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate

Authors

Değirmenci I.; Eren S.; Aviyente V.; De Sterck B.; Hemelsoet K.; Van Speybroeck V.; Waroquier M.

Macromolecules 2010. 43(13): 5602 - 5610.

http://dx.doi.org/10.1021/ma100608g

[A1 Publication] Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide

Authors

De Sterck B.; Vaneerdeweg R.; Du Prez F.; Waroquier M.; Van Speybroeck V.

Macromolecules 2010. 43(2): 827 - 836.

http://dx.doi.org/10.1021/ma9018747

2009

[A1 Publication] A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions

Authors

De Sterck B.; Van Speybroeck V.; Mangelinckx S.; Verniest G.; De Kimpe N.; Waroquier M.

Journal of Physical Chemistry A 2009. 113(22): 6375 - 6380. IF: 2.899 8/33 [Q1]

http://dx.doi.org/10.1021/jp811317y

[A1 Publication] Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

Authors

Declerck R.; De Sterck B.; Verstraelen T.; Verniest G.; Mangelinckx S.; Jacobs J.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2009. 15(3): 580 - 584. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.200890162

2007

[A1 Publication] Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

Angewandte Chemie - International Edition 2007. 46(8): 1311 - 1314.

http://dx.doi.org/10.1002/anie.200604309

Other publications

Dissertations [MSc and PhD]

PhD thesis

2010

[PhD Thesis] Solvent Effects in Chemical, Biochemical and Polymerization Reactions, Studied with Static and Dynamic Molecular Modeling

Authors

De Sterck B.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. Michel Waroquier

Doctor of Engineering, 25/10/2010.

Master thesis

2006

[MSc Thesis] Influence of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process / Invloed van het zeolietrooster op elementaire reacties in het hydrocarbon pool model voor het MTO proces

Authors

De Sterck B.

Supervisor(s):

prof. dr. Michel Waroquier

prof. dr.

Marin G. B.

Master of Science in Civil Chemical Engineering, 2006.

Talks

2010

[Talk] QM Metadynamics Study on Peptide Deamidation

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

Chemical Physics Congress-IX, Cesme, TR, 14/10/2010 - 16/10/2010

[Talk] Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

Authors

De Sterck B.; Catak S.; Waroquier M.; Van Speybroeck V.

ACS Spring 2010 National Meeting & Exposition, San Francisco, US, 17/03/2010 - 25/03/2010

[Talk] QM metadynamics study on asparagine deamidation in proteins

Authors

Catak S.; De Sterck B.; Waroquier M.; Van Speybroeck V.

ACS Spring 2010 National Meeting & Exposition, San Francisco, US, 17/03/2010 - 25/03/2010

[Talk] DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins

Authors

Catak S.; De Sterck B.; Monard G.; Aviyente V.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 9th edition (QCB9), Louvain-la-Neuve, BE, 26/01/2010

2007

[Talk] Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks

Authors

De Sterck B.; Van Speybroeck V.; Waroquier M.

ACS Fall Meeting, Boston, US, 19/08/2007 - 23/08/2007

[Talk] Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

15th International Zeolite Conference, Changping Qu, CN, 12/08/2007 - 17/08/2007

[Talk] Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks

Authors

De Sterck B.; Declerck R.; Van Speybroeck V.; Waroquier M.

National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry, 24/05/2007

[Talk] The methanol-to-olefin process from theoretical perspective

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Talk] Theoretical study on elementary reaction steps in the methanol-to-olefin process

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass', San Francisco, US, 10/09/2006 - 14/09/2006

[Talk] Elementary reactions in the MTO process: Are we finally on the right track?

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

Posters

2011

[Poster] Deamidation of Peptides: Succinimide Hydrolysis Pathways

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

Car-Parrinello Molecular Dynamics workshop (CPMD2011), Barcelona, ES, 05/09/2011 - 09/09/2011

[Poster] Competitive Pathways For Peptide Deamidation

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2011), Santiago de Compostela, ES, 17/07/2011 - 22/07/2011

[Poster] Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process

Authors

De Wispelaere K.; Van der Mynsbrugge J.; De Sterck B.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

5th International FEZA conference, Valencia, ES, 03/07/2011 - 07/07/2011

[Poster] Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

5th symposium on Theoretical Biophysics (TheoBio 2011), Madeira, PT, 08/06/2011 - 12/06/2011

[Poster] Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective

Authors

De Ridder J.; Van der Mynsbrugge J.; De Sterck B.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

[Poster] Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

Authors

De Wispelaere K.; Van der Mynsbrugge J.; De Sterck B.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

NCCC XII, Noordwijkerhout, NL, 28/02/2011 - 02/03/2011

2010

[Poster] QM Metadynamics Study on Succinimide Hydrolysis

Authors

Catak S.; De Sterck B.; Bulo R. E.; Waroquier M.; Van Speybroeck V.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

[Poster] Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

[Poster] Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

Authors

De Sterck B.; Catak S.; Van Speybroeck V.; Waroquier M.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010

2009

[Poster] Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

Authors

De Sterck B.; Catak S.; Van Speybroeck V.; Waroquier M.

13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2009), Lyon, FR, 31/08/2009 - 04/09/2009

[Poster] QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins

Authors

Catak S.; De Sterck B.; Pauwels E.; Monard G.; Ruiz-López M.F.; Aviyente V.; Waroquier M.; Van Speybroeck V.

13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2009), Lyon, FR, 31/08/2009 - 04/09/2009

[Poster] Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations

Authors

De Sterck B.; Catak S.; Waroquier M.; Van Speybroeck V.

13th ICQC congres (2009), Helsinki, FI, 22/06/2009 - 27/06/2009

2008

[Poster] Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks

Authors

De Sterck B.; Van Speybroeck V.; Verniest G.; Mangelinckx S.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2007

[Poster] Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks

Authors

De Sterck B.; Van Speybroeck V.; Waroquier M.

FirW PhD symposium 2007, Ghent, BE, 05/12/2007

[Poster] Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks

Authors

De Sterck B.; Van Speybroeck V.; Waroquier M.

FirW PhD symposium 2007, Ghent, BE, 05/12/2007

2006

[Poster] Theoretical study on elementary reactions in the methanol-to-olefin process

Authors

Lesthaeghe D.; De Sterck B.; Van Speybroeck V.; Marin G. B.; Waroquier M.

2006 AIChE annual meeting, San Francisco, US, 12/11/2006 - 17/11/2006

[Poster] Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process

Authors

De Sterck B.; Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

11th International Conference on Theoretical Aspects of Catalysis, Berlin, DE, 11/06/2006 - 14/06/2006

[Poster] Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process

Authors

De Sterck B.; Lesthaeghe D.; Van Speybroeck V.; Marin G. B.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Bart De Sterck

Publications

A1 publications

Published

2013

2012

2011

2010

2009

2007

Other publications

Dissertations [MSc and PhD]

PhD thesis

2010

Master thesis

2006

Talks

2010

2007

2006

Posters

2011

2010

2009

2008

2007

2006

Contact information

References