Ab Initio Modeling of Chemical Reactions:
- Heterocyclic Synthesis
- Organometallic Chemistry
- Methanol-to-Olefin Process
- Metadynamics and Free Energy Methods
Dr. Bart De Sterck
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Published
2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 , IF: 5.696 , 22/148 [Q1]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]
2012
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 , , Journal of Organic Chemistry , 77 (7), 3415–3425 , 2012 , IF: 4.564 , 9/55 [Q1]
2011
Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study , , Polymer , 52 (24), 5503 - 5512 , 2011 , IF: 3.438 , 14/78 [Q1]
2010
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate , , Macromolecules , 43 (13), 5602–5610 , 2010 , IF: 4.838 , 5/79 [Q1]
Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide , , Macromolecules , 43 (2), 827–836 , 2010 , IF: 4.838 , 5/79 [Q1]
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study , , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]
2009
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments , , Chemistry - A European Journal , 15 (3), 580 - 584 , 2009 , IF: 5.382 , 16/137 [Q1]
A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions , , Journal of Physical Chemistry A , 113 (22), 6375-6380 , 2009 , IF: 2.899 , 8/33 [Q1]
2007
Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons , , Angewandte Chemie int. Ed. , 46 (8), 1311-1314 , 2007 , IF: 10.031
Dissertations
(D1) , Solvent Effects in Chemical, Biochemical and Polymerization Reactions, Studied with Static and Dynamic Molecular Modeling , , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier , 25/10/2010
(D2) , 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 , , Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. Guy B. Marin , 2006
2010
QM Metadynamics Study on Peptide Deamidation , , Chemical Physics Congress-IX , Cesme, Izmir, Turkey , Thu, 14/10/2010 to Sat, 16/10/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
QM metadynamics study on asparagine deamidation in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins , , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , ACS Fall Meeting , Boston, MA, US , Sun, 19/08/2007 to Thu, 23/08/2007
Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model , , 15th International Zeolite Conference , Beijing, China , Sun, 12/08/2007 to Fri, 17/08/2007
Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks , , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
The methanol-to-olefin process from theoretical perspective , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
2006
Theoretical study on elementary reaction steps in the methanol-to-olefin process , , 232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass' , San Francisco, California, USA , Sun, 10/09/2006 to Thu, 14/09/2006
Elementary reactions in the MTO process: Are we finally on the right track? , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways , , CPMD 2011 , Barcelona, Spain , Mon, 05/09/2011 to Fri, 09/09/2011
Competitive Pathways For Peptide Deamidation , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study , , 5th symposium on Theoretical Biophysics (TheoBio 2011) , Madeira, Portugal , Wed, 08/06/2011 to Sun, 12/06/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
2010
QM Metadynamics Study on Succinimide Hydrolysis , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations , , 13th ICQC congres , Helsinki, Finland , Mon, 22/06/2009 to Sat, 27/06/2009
2008
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
2006
Theoretical study on elementary reactions in the methanol-to-olefin process , , 2006 AIChE annual meeting , San Francisco, California, USA , Sun, 12/11/2006 to Fri, 17/11/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006