Pragmatic band gap calculations as a sieve for experimental tabulations
p.
Poster
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
M. Waroquier
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6
p.
Poster
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets
Poster
Conference / event / venue
19th wien2k Workshop
Waseda University, Tokyo, Japan
Monday, 3 September, 2012 to Friday, 7 September, 2012
DFT calculations on Aziridines within the supermolecule approach
http://www.tacc2012.org/poster/Goossens.pdf
Poster
Conference / event / venue
Theory and Applications of Comoutational Chemistry (TACC-2012)
Pavia, Italy
Sunday, 2 September, 2012 to Friday, 7 September, 2012
Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study
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
Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines
p.315
Poster
Conference / event / venue
BOSS XIII - Belgian Organic Synthesis Symposium
KU Leuven Belgium
Sunday, 15 July, 2012 to Friday, 20 July, 2012
Modeling Lewis acid catalyzed reactions in MOFs: How to solve the challenges?
p. 37
Talk
Conference / event / venue
MOF2012
Edinburgh, UK
Sunday, 16 September, 2012 to Wednesday, 19 September, 2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies
p. **
Talk
Conference / event / venue
15th International Congress on Catalysis (ICC2012)
München, Germany
Sunday, 1 July, 2012 to Friday, 6 July, 2012
Selectivity prediction: making the comparison between extended cluster and periodic calculations
p. 122-123
Poster
Conference / event / venue
ICAMM 2012 & VASP Workshop
Nantes, France
Monday, 11 June, 2012 to Friday, 15 June, 2012
Structural trends and band gaps within the Al-Zn-O system
p. 112
Poster
Conference / event / venue
ICAMM 2012 & VASP Workshop
Nantes, France
Monday, 11 June, 2012 to Saturday, 16 June, 2012
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