M. Waroquier

Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck

P 140-144

Poster

Conference / event / venue

MOF2010 conference

Marseille, France

Sunday, 5 September, 2010 to Wednesday, 8 September, 2010

How does alkene epoxidation with TBHP occur in MIL-47?

M. Vandichel, K. Leus, I. Muylaert, P. Van der Voort, M. Waroquier, V. Van Speybroeck

P. 283

Poster

Conference / event / venue

MOF2010 conference

Marseille, France

Sunday, 5 September, 2010 to Wednesday, 8 September, 2010

The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene

K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort

p. 267-270

Poster

Conference / event / venue

MOF2010 conference

Marseille, France

Sunday, 5 September, 2010 to Wednesday, 8 September, 2010

Crystalline Fe under TPa pressures: simple or complex?

S. Cottenier, M.I.J. Probert, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Psi-k Conference

Berlin, Germany

Sunday, 12 September, 2010 to Thursday, 16 September, 2010

Crystalline Fe under TPa pressures: simple or complex?

S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier

Poster

Conference / event / venue

Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar

Ringberg Castle, Tegernsee, Germany

Sunday, 24 October, 2010 to Friday, 29 October, 2010

Modeling citronellal cyclization in Cu3BTC2 and UiO-66

M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck

Poster

Conference / event / venue

IAP FS2 6/27 Annual Network Meeting

Brussels, Belgium

Monday, 29 November, 2010 to Tuesday, 30 November, 2010

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system

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

Poster

Conference / event / venue

FirW PhD symposium 2010

Ghent Univeristy, Faculty of Engineering, Ghent, Belgium

Wednesday, 1 December, 2010

Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates

M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier

Poster

Conference / event / venue

FirW PhD symposium 2010

Ghent Univeristy, Faculty of Engineering, Ghent, Belgium

Wednesday, 1 December, 2010

Predicting breathing with MOFs with Monte Carlo simulations

A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit

Poster

Conference / event / venue

2011 Mini Stat Mech Meeting

Berkeley, California, US

Friday, 14 January, 2011 to Sunday, 16 January, 2011

Modelling citronellal cyclization in Cu3(BTC)2

S. Cottenie, M. Vandichel, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck

p. 349

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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