M. Waroquier

Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions

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

p. 169-170

Poster

Conference / event / venue

ICTAC-14

Vlissingen, The Netherlands

Tuesday, 26 June, 2012 to Saturday, 30 June, 2012

Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations

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

p. 93-94

Poster

Conference / event / venue

ICTAC-14

Vlissingen, The Netherlands

Tuesday, 26 June, 2012 to Saturday, 30 June, 2012

Trans effect: withdrawing electrons from the reactive region

B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft

p. 91

Poster

Conference / event / venue

ICTAC-14

Vlissingen, The Netherlands

Tuesday, 26 June, 2012 to Saturday, 30 June, 2012

Mechanistic investigation of the enantioselective titaniumtartrate catalyst

T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck

p. 75

Poster

Conference / event / venue

ICTAC-14

Vlissingen, The Netherlands

Tuesday, 26 June, 2012 to Saturday, 30 June, 2012

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

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

p. 9-10

Talk

Conference / event / venue

Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches

Lugano, Zwitseland

Wednesday, 13 June, 2012 to Friday, 15 June, 2012

ACKS2: atom-condensed Khon Sham DFT approximated to second order

T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier

O11

Talk

Conference / event / venue

DFTM2012

Ghent Univeristy, Het Pand, Ghent, Belgium

Sunday, 1 April, 2012 to Friday, 6 April, 2012

Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach

A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier

P37

Poster

Conference / event / venue

DFTM2012

Ghent University, Het Pand, Ghent, Belgium

Sunday, 1 April, 2012 to Friday, 6 April, 2012

Using density functional theory for estimating force field parameters

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

P36

Poster

Conference / event / venue

DFTM2012

Ghent University, Het Pand, Ghent, Belgium

Sunday, 1 April, 2012 to Friday, 6 April, 2012

Trans effect: withdrawing electrons from the reactive region

B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft

P28

Poster

Conference / event / venue

DFTM2012

Ghent University, Het Pand, Ghent, Belgium

Sunday, 1 April, 2012 to Friday, 6 April, 2012

Free energy profile of "breathing" flexible porous frameworks

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

P13

Poster

Conference / event / venue

DFTM2012

Ghent University, Het Pand, Ghent, Belgium

Sunday, 1 April, 2012 to Friday, 6 April, 2012

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