V. Van Speybroeck

Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study

K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck
http://www.tacc2012.org/poster/De_Wispeleare.pdf
Poster

Conference / event / venue 

Theory and Applications of Computational Chemistry (TACC-2012)
Pavia, Italy
Sunday, 2 September, 2012 to Friday, 7 September, 2012

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
p. 7 / http://www.cecam.org/workshop-4-717.html?presentation_id=8415
Invited talk

Conference / event / venue 

(presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives
Lausanne, Switzerland
Wednesday, 5 September, 2012 to Friday, 7 September, 2012

A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies

V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen
p. **
Talk

Conference / event / venue 

15th International Congress on Catalysis (ICC2012)
München, Germany
Sunday, 1 July, 2012 to Friday, 6 July, 2012

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