V. Van Speybroeck

Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5

S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Molecular Kinetics 2013

Berlin, Germany

Monday, 2 September, 2013 to Thursday, 5 September, 2013

Design of zeolite by inverse sigma transformation

E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens

p. 70

ISBN/ISSN:

Talk

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

Computational Approach of the Inverse Sigma Transformation of Zeolites

E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens

p. 219

ISBN/ISSN:

Poster

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

Lithium as a Trojan Horse for Aluminum Incorporation in Zeolites

L. Joos, G. Van Tendeloo, K. Lauwers, Y. Lorgouilloux, V. Van Speybroeck, C. Kirschhock, J.A. Martens

p. 222

ISBN/ISSN:

Poster

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

Benchmark Set for Accuracy Assessment of DFT Codes and Methods

K. Lejaeghere, V. Van Speybroeck, S. Cottenier

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ISBN/ISSN:

Poster

Conference / event / venue

(presenting author: S. Cottenier), 20th Wien2k Workshop

State College (PA), USA

Monday, 12 August, 2013 to Thursday, 15 August, 2013

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

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

ISBN/ISSN:

Poster

Conference / event / venue

44th IUPAC World Chemistry Congress

Istanbul, Turkey

Sunday, 11 August, 2013 to Friday, 16 August, 2013

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier

ISBN/ISSN:

Invited talk

Conference / event / venue

(presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs

Gaithersburg, MD, USA

Tuesday, 13 August, 2013 to Wednesday, 14 August, 2013

Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment

J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

Gordon Research Conference Nanoporous Materials & Their Applications

Holderness, NH, USA

Sunday, 11 August, 2013 to Friday, 16 August, 2013

Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment

J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

Gordon Research Seminar Nanoporous Materials & Their Applications

Holderness, NH, USA

Saturday, 10 August, 2013 to Sunday, 11 August, 2013

Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment

J. Van der Mynsbrugge, S. Schallmoser, M. Waroquier, J.A. Lercher, V. Van Speybroeck

p. 210

ISBN/ISSN:

Poster

Conference / event / venue

IZC17

Moscow, Russia

Sunday, 7 July, 2013 to Friday, 12 July, 2013

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