Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials
Talk
Conference / event / venue
IAP P7/05 Platform 3 meeting
Namur, Belgium
Thursday, 10 January, 2013
M. Waroquier
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan
Poster
Conference / event / venue
New insights on metals under extreme conditions
Paris, France
Thursday, 13 December, 2012 to Saturday, 15 December, 2012
DFT calculations on Aziridines within the supermolecule approach
Poster
Conference / event / venue
MolSim-2013
Amsterdam, The Netherlands
Monday, 7 January, 2013 to Friday, 18 January, 2013
Finding candidate materials for the first wall of fusion reactors by an inverse strategy
p. RR 9.04
ISBN/ISSN:
Invited talk
Conference / event / venue
(presenting author S. Cottenier) MRS Fall Meeting
Boston, USA
Sunday, 25 November, 2012 to Friday, 30 November, 2012
Theorethical thermochemistry of Po interacting with LBE and filter materials
ISBN/ISSN:
Talk
Conference / event / venue
11th International Workshop on Spallation Materials Technology
Gent, Belgium
Monday, 5 November, 2012 to Friday, 9 November, 2012
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity
p.
ISBN/ISSN:
Poster
Conference / event / venue
MOF2012
Edinburgh UK
Sunday, 16 September, 2012 to Wednesday, 19 September, 2012
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework: NH2-MIL-47
p.
ISBN/ISSN:
Poster
Conference / event / venue
MOF2012
Edinburgh UK
Sunday, 16 September, 2012 to Wednesday, 19 September, 2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst
http://www.cecam.org/workshop-3-699.html?poster_id=7751
Poster
Conference / event / venue
MolSim 2012
Amsterdam, NL
Monday, 9 January, 2012 to Friday, 20 January, 2012
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations
Poster
Conference / event / venue
CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations
Villars, Switzerland
Sunday, 3 February, 2013 to Friday, 8 February, 2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment
Poster
Conference / event / venue
CUSO School - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations
Villars, Switzerland
Sunday, 3 February, 2013 to Friday, 8 February, 2013
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