Saron Catak

Publications

A1 publications

Published

2020

[A1 Publication] Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Verstraelen T.; Van Hecke K.; Jerca V. V.; Catak S.; Hoogenboom R.; Van Speybroeck V.

Macromolecules 2020. 53(10): 3832 - 3846. IF: 5.985 8/90 [Q1]

http://dx.doi.org/10.1021/acs.macromol.0c00865

2018

[A1 Publication] Use of 3-Hydroxy-4-(trifluoromethyl)azetidin-2-ones as Building Blocks for the Preparation of Trifluoromethyl-Containing Aminopropanes, 1,3-Oxazinan-2-ones, Aziridines, and 1,4-Dioxan-2-ones

Authors

Thi H. D.; Le Nhat Thuy G.; Catak S.; Van Speybroeck V.; Van Nguyen T.; D'Hooghe M.

Synthesis-Stuttgart 2018. 50(7): 1439 - 1456. IF: 2.867 18/57 [Q2]

http://dx.doi.org/10.1055/s-0036-1591537

[A1 Publication] Theoretical Insight into the Regioselective Ring-Expansions of Bicyclic Aziridinium Ions

Authors

Birsen Boydas E.; Tanriver G.; D'Hooghe M.; Ha H.-J.; Van Speybroeck V.; Catak S.

Organic & Biomolecular Chemistry 2018. 16(5): 796 - 806.

http://dx.doi.org/10.1039/C7OB02253K

2017

[A1 Publication] Asymmetric synthesis of 3,4-disubstituted 2-(trifluoromethyl)pyrrolidines through rearrangement of chiral 2-(2,2,2-trifluoro-1-hydroxyethyl)azetidines

Authors

Dolfen J.; Birsen Boydas E.; Van Speybroeck V.; Catak S.; Van Hecke K.; D'Hooghe M.

Journal of Organic Chemistry 2017. 82(19): 10092 - 10109.

http://dx.doi.org/10.1021/acs.joc.7b01241

[A1 Publication] Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions

Authors

Houck H. A.; De Bruycker K.; Billiet S.; Dhanis B.; Goossens H.; Catak S.; Van Speybroeck V.; Winne J. M.; Du Prez F.

Chemical Science 2017. 8(4): 3098 - 3108.

http://dx.doi.org/10.1039/c7sc00119c

[A1 Publication] Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity

Authors

Debrouwer W.; Hertsen D.; Heugebaert T. S. A.; Birsen Boydas E.; Van Speybroeck V.; Catak S.; Stevens C. V.

Journal of Organic Chemistry 2017. 82(1): 188 - 201.

http://dx.doi.org/10.1021/acs.joc.6b02340

2016

[A1 Publication] Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach

Authors

Furuncuoğlu T.; Kura B.; Catak S.; Goossens H.; Van Speybroeck V.; Waroquier M.; Aviyente V.

European Polymer Journal 2016. 83: 67 - 76.

http://dx.doi.org/10.1016/j.eurpolymj.2016.08.010

[A1 Publication] Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia

Authors

Moors S. L.; Brigou B.; Hertsen D.; Balazs P.; Geerlings P.; Van Speybroeck V.; Catak S.; De Proft F.

Journal of Organic Chemistry 2016. 81(4): 1635-1644.

http://dx.doi.org/10.1021/acs.joc.5b02794

2015

[A1 Publication] PPV Polymerization via the Gilch Route: Diradical Character of Monomers

Authors

Nikolic J. D.; Wouters S.; Romanova J.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Van Neck D.; Waroquier M.; Van Speybroeck V.; Catak S.

Chemistry-A European Journal 2015. 21(52): 19176 - 19185. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.201501900

[A1 Publication] Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines

Authors

Bouten P.; Hertsen D.; Vergaelen M.; Monnery B.; Catak S.; van Hest J.; Van Speybroeck V.; Hoogenboom R.

Journal of Polymer Science Part A: Polymer Chemistry 2015. 53(22): 2649 - 2661.

http://dx.doi.org/10.1002/pola.27733

[A1 Publication] On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes

Authors

Goossens H.; Winne J. M.; Wouters S.; Hermosilla L.; De Clercq P. J.; Waroquier M.; Van Speybroeck V.; Catak S.

Journal of Organic Chemistry 2015. 80(5): 2609 - 2620.

http://dx.doi.org/10.1021/jo5027639

[A1 Publication] Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Authors

Goossens H.; Heugebaert T. S. A.; Dereli B.; Van Overtveldt M.; Karahan O.; Doğan I.; Waroquier M.; Van Speybroeck V.; Aviyente V.; Catak S.; Stevens C. V.

European Journal of Organic Chemistry 2015. 2015(6): 1211 - 1217. IF: 3.068 17/59 [Q2]

http://dx.doi.org/10.1002/ejoc.201403457

[A1 Publication] Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer

Authors

Bouten P. J. M.; Hertsen D.; Vergaelen M.; Monnery B.; Boerman M. A.; Goossens H.; Catak S.; van Hest J. C. M.; Van Speybroeck V.; Hoogenboom R.

Polymer Chemistry 2015. 6(4): 514 - 518.

http://dx.doi.org/10.1039/C4PY01373E

2013

[A1 Publication] Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling

Authors

Goossens H.; Catak S.; Glassner M.; De La Rosa V.; Monnery B.; De Proft F.; Van Speybroeck V.; Hoogenboom R.

ACS Macro Letters 2013. 2(8): 651 - 654.

http://dx.doi.org/10.1021/mz400293y

[A1 Publication] Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity

Authors

Mollet K.; Goossens H.; Piens N.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

Chemistry-A European Journal 2013. 19(10): 3383 - 3396. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201203314

[A1 Publication] Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields

Authors

De Blieck A.; Catak S.; Debrouwer W.; Drabowicz J.; Hemelsoet K.; Verstraelen T.; Waroquier M.; Van Speybroeck V.; Stevens C.

European Journal of Organic Chemistry 2013. 2013(6): 1058 - 1067. IF: 3.154 14/58 [Q1]

http://dx.doi.org/10.1002/ejoc.201201437

2012

[A1 Publication] Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds

Authors

Yıldırım A.; Konuklar A.; Catak S.; Van Speybroeck V.; Waroquier M.; Doğan I.; Aviyente V.

Chemistry-A European Journal 2012. 18(40): 12725 - 12732. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201200363

[A1 Publication] Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics

Authors

Dogan B.; Catak S.; Van Speybroeck V.; Waroquier M.; Aviyente V.

Polymer 2012. 53(15): 3211 - 3219.

http://dx.doi.org/10.1016/j.polymer.2012.05.018

[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

[A1 Publication] Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines

Authors

Stankovic S.; Goossens H.; Catak S.; Tezcan M.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

Journal of Organic Chemistry 2012. 77(7): 3181 - 3190.

http://dx.doi.org/10.1021/jo202637a

[A1 Publication] Regioselectivity in the ring opening of non-activated aziridines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.; Ha H.-J.

Chemical Society Reviews 2012. 41(2): 643 - 665.

http://dx.doi.org/10.1039/C1CS15140A

[A1 Publication] Regioselectivity in the ring opening of non-activated aziridines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Waroquier M.; Van Speybroeck V.; De Kimpe N.; Ha H.-J.

Chemical Society Reviews 2012.

http://dx.doi.org/10.1039/C1CS15140A

2011

[A1 Publication] Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations

Authors

Winne J. M.; Catak S.; Waroquier M.; Van Speybroeck V.

Angewandte Chemie - International Edition 2011. 50(50): 11990 - 11993. IF: 17.0 15/239 [Q1]

http://dx.doi.org/10.1002/anie.201104930

[A1 Publication] Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study

Authors

Goossens H.; Vervisch K.; Catak S.; Stankovic S.; D'Hooghe M.; De Proft F.; Geerlings P.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Journal of Organic Chemistry 2011. 76(21): 8698 - 8709.

http://dx.doi.org/10.1021/jo201255z

[A1 Publication] Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

Authors

Catak S.; Hemelsoet K.; Hermosilla L.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2011. 17(43): 12027 - 12036. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201100712

[A1 Publication] Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

Authors

Mollet K.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

Journal of Organic Chemistry 2011. 76(20): 8364 - 8375.

http://dx.doi.org/10.1021/jo201556t

[A1 Publication] Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone

Authors

Stevens K.; Claeys D. D.; Catak S.; Figaroli S.; Hocek M.; Tromp J. M.; Schürch S.; Van Speybroeck V.; Madder A.

Chemistry-A European Journal 2011. 17(25): 6940 - 6953. IF: 3.7 95/239 [Q2]

http://dx.doi.org/10.1002/chem.201100067

[A1 Publication] Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism

Authors

Stankovic S.; Catak S.; D'Hooghe M.; Goossens H.; Abbaspour Tehrani K.; Bogaert P.; Waroquier M.; Van Speybroeck V.; De Kimpe N.

Journal of Organic Chemistry 2011. 76(7): 2157 - 2167.

http://dx.doi.org/10.1021/jo102555r

2010

[A1 Publication] Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways

Authors

D'Hooghe M.; Catak S.; Stankovic S.; Waroquier M.; Kim Y.; Ha H.-J.; Van Speybroeck V.; De Kimpe N.

European Journal of Organic Chemistry 2010. 2010(25): 4920 - 4931. IF: 3.206 13/56 [Q1]

http://dx.doi.org/10.1002/ejoc.201000486

[A1 Publication] Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV)

Authors

Hermosilla L.; Catak S.; Van Speybroeck V.; Waroquier M.; Vandenbergh J.; Motmans F.; Adriaensens P.; Lutsen L.; Cleij T.; Vanderzande D.

Macromolecules 2010. 43(18): 7424 - 7433.

http://dx.doi.org/10.1021/ma1013012

[A1 Publication] Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization

Authors

Catak S.; D'Hooghe M.; Verstraelen T.; Hemelsoet K.; Van Nieuwenhove A.; Ha H.-J.; Waroquier M.; De Kimpe N.; Van Speybroeck V.

Journal of Organic Chemistry 2010. 75(13): 4530 - 4541.

http://dx.doi.org/10.1021/jo100687q

[A1 Publication] Comparative study of various normal mode analysis techniques based on partial Hessians

Authors

Ghysels A.; Van Speybroeck V.; Pauwels E.; Catak S.; Brooks B. R.; Van Neck D.; Waroquier M.

Journal of Computational Chemistry 2010. 31(5): 994 - 1007. IF: 4.8 74/239 [Q2]

http://dx.doi.org/10.1002/jcc.21386

[A1 Publication] Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions

Authors

Catak S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Journal of Organic Chemistry 2010. 75(3): 885 - 896.

http://dx.doi.org/10.1021/jo902493w

[A1 Publication] A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols

Authors

Dedeoglu B.; Catak S.; Houk K. N.; Aviyente V.

ChemCatChem 2010. 2(9): 1122-1129.

http://dx.doi.org/10.1002/cctc.201000065

2009

[A1 Publication] Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride

Authors

Young Yun S.; Catak S.; Koo Lee W.; D'Hooghe M.; De Kimpe N.; Van Speybroeck V.; Waroquier M.; Kim Y.; Ha H.-J.

Chemical Communications 2009. (18): 2508 - 2510.

http://dx.doi.org/10.1039/B822763B

Other publications

Books [B1/B2/B3]

Book chapter

[Book chapter] Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach

Goossens H.; Hertsen D.; Mollet K.; Catak S.; D'Hooghe M.; De Proft F.; Geerlings P.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

In Structure, Bonding and Reactivity of Heterocyclic Compounds, Springer, 2014. 1 - 34. ISBN/ISSN: 978-3-642-45148-5

Talks

2016

[Talk] The CROP reaction of 2-oxazolines in silico

Authors

Hertsen D.; Goossens H.; Hoogenboom R.; Van Speybroeck V.; Catak S.

Macro 2016, Istanbul, TR, 17/07/2016 - 21/07/2016

2015

[Talk] Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides

Authors

Van der Mynsbrugge J.; Moors S. L.; Van Speybroeck V.; Catak S.

250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP), Boston, US, 16/08/2015 - 20/08/2015

[Talk] Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers

Authors

Durdevic J.; Wouters S.; Romanova J.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Van Neck D.; Waroquier M.; Van Speybroeck V.; Catak S.

250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL), Boston, US, 16/08/2015 - 20/08/2015

2014

[Talk] Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes

Authors

Goossens H.; Winne J.; Wouters S.; De Clercq P. J.; Waroquier M.; Van Speybroeck V.; Catak S.

MOLCHEM2014, Istanbul, TR, 19/12/2014

[Talk] Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling

Authors

Glassner M.; Goossens H.; Catak S.; De La Rosa V.; Monnery B.; De Proft F.; Van Speybroeck V.; Hoogenboom R.

248th National Meeting of the American-Chemical-Society (ACS 2014), San Francisco, US, 10/08/2014 - 14/08/2014

[Talk] Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Authors

Piens N.; Mollet K.; Goossens H.; Catak S.; Waroquier M.; Törnroos K.; Van Speybroeck V.; De Kimpe N.; D'Hooghe M.

12th Chemistry Conference for Young Scientists (ChemCys 2014), Blankenberge, BE, 27/02/2014 - 28/02/2014

2013

[Talk] Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity

Authors

Piens N.; Mollet K.; Goossens H.; Catak S.; Waroquier M.; Törnroos K.; Van Speybroeck V.; De Kimpe N.; D'Hooghe M.

17th Sigma-Aldrich Organic Synthesis Meeting, Blankenberge, BE, 05/12/2013 - 06/12/2013

[Talk] Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers

Authors

Durdevic J.; Catak S.; Champagne B.; Junkers T.; Vanderzande D.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

2012

[Talk] An REMD and QM/MM study into the sequence effect on asparagine deamidation

Authors

Pauwels E.; Moors S. L.; Felix J.; Savvides S. N.; Waroquier M.; Van Speybroeck V.; Catak S.

Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches, Lugano, CH, 13/06/2012 - 15/06/2012

[Talk] Effect of the (n +1) residue on peptide deamidation

Authors

Catak S.; Felix J.; Van Speybroeck V.; Waroquier M.; Pauwels E.

ACS Spring 2012 National Meeting & Exposition, San Diego, US, 25/03/2012 - 29/03/2012

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

Posters

2018

[Poster] Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Cnudde P.; Dedecker K.; Demuynck R.; Verstraelen T.; Vanduyfhuys L.; Catak S.; Hoogenboom R.; Van Speybroeck V.

CECAM Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications, Paris, FR, 11/07/2018 - 13/07/2018

2016

[Poster] The cationic ring opening of 2-oxazolines: a theoretical rationalisation

Authors

Hertsen D.; Goossens H.; Hoogenboom R.; Catak S.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Poster] Stereoselectivity in furfuryl cation (4+3) cycloadditions

Authors

Denoo B.; Hertsen D.; Van Speybroeck V.; Catak S.; Winne J. M.

ECHC 2016 XXVII European Colloquium on Heterocyclic Chemistry, Amsterdam, NL, 03/07/2016 - 06/07/2016

2014

[Poster] Theoretical Rationalization of the Propagation Rate Order of 2-Methyl-2-oxazoline and a Methyl Ester Functionalized 2-Oxazoline in Cationic Ring-opening Polymerizations

Authors

Hertsen D.; Catak S.; Goossens H.; Bouten P. J. M.; Monnery B.; Van Speybroeck V.; Hoogenboom R.

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

[Poster] Theoretical Rationalization of the Cationic Ring-opening Polymerization of a Methyl Ester Functionalized 2-Oxazoline Monomer

Authors

Hertsen D.; Goossens H.; Catak S.; Bouten P. J. M.; Vergaelen M.; Monnery B.; van Hest J. C. M.; Hoogenboom R.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers

Authors

Durdevic J.; Catak S.; Wouters S.; Champagne B.; Junkers T.; Vanderzande D.; Waroquier M.; Van Speybroeck V.

Promoting Female excellence in Theoretical and Computational Chemistry II, Oslo, NO, 13/06/2014 - 16/06/2014

2013

[Poster] DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Authors

Durdevic J.; Catak S.; Shimizu A.; Champagne B.; Junkers T.; Vanderzande D.; Waroquier M.; Van Speybroeck V.

Structure-property relationships of molecular precursors to organic electronics, Lausanne, CH, 22/10/2013 - 25/10/2013

[Poster] Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams

Authors

Goossens H.; Catak S.; Mollet K.; Piens N.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

44th IUPAC World Chemistry Congress, Istanbul, TR, 11/08/2013 - 16/08/2013

[Poster] DFT calculations on Aziridines within the supermolecule approach

Authors

Goossens H.; Catak S.; Stankovic S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Molsim 2013, Amsterdam, NL, 07/01/2013 - 18/01/2013

2012

[Poster] DFT calculations on Aziridines within the supermolecule approach

Authors

Goossens H.; Catak S.; Stankovic S.; D'Hooghe M.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Theory and Applications of Comoutational Chemistry (TACC-2012), Pavia, IT, 02/09/2012

[Poster] Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Goossens H.; Waroquier M.; Van Speybroeck V.; Abbaspour Tehrani K.; De Kimpe N.

13th Belgian Organic Synthesis Symposium (BOSS XIII), Leuven, BE, 15/07/2012 - 20/07/2012

[Poster] Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions

Authors

Hertsen D.; Catak S.; Waroquier M.; D'Hooghe M.; De Kimpe N.; Van Speybroeck V.

QCB10, Brussels, BE, 10/02/2012

2011

[Poster] Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

Authors

Mollet K.; Catak S.; Waroquier M.; Van Speybroeck V.; D'Hooghe M.; De Kimpe N.

15th Sigma-Aldrich Organic Synthesis Meeting (2011), Spa, BE, 01/12/2011 - 02/12/2011

[Poster] Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines

Authors

Stankovic S.; D'Hooghe M.; Catak S.; Goossens H.; Waroquier M.; Van Speybroeck V.; Abbaspour Tehrani K.; De Kimpe N.

15th Sigma-Aldrich Organic Synthesis Meeting (2011), Spa, BE, 01/12/2011 - 02/12/2011

[Poster] DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV

Authors

Catak S.; Hermosilla L.; Champagne B.; Vanderzande D.; Waroquier M.; Van Speybroeck V.

Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) (2011), Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] Peptide Deamidation: Effect of Neighboring Residues

Authors

Catak S.; Felix J.; Savvides S. N.; Van Speybroeck V.; Waroquier M.; Pauwels E.

Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa2011), Konstanz, DE, 28/09/2011 - 01/10/2011

[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] Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide

Authors

Goossens H.; Catak S.; De Proft F.; Geerlings P.; Waroquier M.; Van Speybroeck V.

14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2011), Athens, GR, 29/08/2011 - 02/09/2011

[Poster] Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives

Authors

Yıldırım A.; Konuklar A.; Catak S.; Van Speybroeck V.; Waroquier M.; Doğan I.; Aviyente 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] 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

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

[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

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 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] 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