K. Hemelsoet

An Evaluation of the Influence of the Level of Theory on DFT-based Reactivity Descriptors

K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier

Poster

Conference / event / venue

Reactivity Symposium, Theoretical aspects of reactivity

Brussels, Belgium

Tuesday, 5 April, 2005 to Thursday, 7 April, 2005

An Evaluation of the Level of Theory on DFT-based Reactivity Descriptors

K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier

Poster

Conference / event / venue

DFT2005

Geneva, Switzerland

Sunday, 11 September, 2005 to Thursday, 15 September, 2005

Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals

K. Hemelsoet, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

DFT2007

Amsterdam, the Netherlands

Sunday, 26 August, 2007 to Thursday, 30 August, 2007

Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?

A. Nollet, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Xth Netherlands' Catalysis and Chemistry Conference (NCCC X)

Noordwijkerhout, The Netherlands

Monday, 2 March, 2009 to Wednesday, 4 March, 2009

Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective

K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

inGAP NANOCAT Summerschool 2009

Trondheim, Norway

Sunday, 21 June, 2009 to Friday, 26 June, 2009

Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective

K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Quantum Chemistry in Belgium 9th edition

Louvain-la-Neuve, Belgium

Tuesday, 26 January, 2010

Theoretical study of adsorption complexes in H-ZSM-5

J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck

Poster

Conference / event / venue

XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI)

Noordwijkerhout, The Netherlands

Monday, 1 March, 2010 to Wednesday, 3 March, 2010

Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites

J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck

Poster

Conference / event / venue

IZC16 & IMMS7

Sorrento, Italy

Sunday, 4 July, 2010 to Friday, 9 July, 2010

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

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

p. 199

Poster

Conference / event / venue

XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII)

Noordwijkerhout, The Netherlands

Monday, 28 February, 2011 to Wednesday, 2 March, 2011

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

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

p. 278

Poster

Conference / event / venue

XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII)

Noordwijkerhout, The Netherlands

Monday, 28 February, 2011 to Wednesday, 2 March, 2011

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