Ab initio modeling for the design of TCO’s: structural properties
ISBN/ISSN:
Invited talk
Conference / event / venue
The future of transparent conducting oxides
Hasselt, Belgium
Tuesday, 26 August, 2014
M. Waroquier
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments
ISBN/ISSN:
Invited talk
Conference / event / venue
PSI-seminar
Villigen (Switzerland)
Friday, 9 May, 2014
Computational study of the reversible opening-closing of the COK-14 zeolite
ISBN/ISSN:
Talk
Conference / event / venue
ACS Fall 2014
San Francisco, USA
Sunday, 10 August, 2014 to Thursday, 14 August, 2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers
ISBN/ISSN:
Poster
Conference / event / venue
Promoting Female excellence in Theoretical and Computational Chemistry II
Oslo, Norway
Friday, 13 June, 2014 to Monday, 16 June, 2014
Molecular-Level Understanding of Adsorption and Zeolite-Catalyzed Reactions in the Methanol-to-Olefins Process
Mon, 23/06/2014
Supervisors
Prof. Dr. ir. Veronique Van SpeybroeckActive site engineering of Metal-Organic-Frameworks guided by molecular modeling
ISBN/ISSN:
Poster
Conference / event / venue
Long time dynamics from short time simulations
Lugano, Switzerland
Wednesday, 12 March, 2014 to Friday, 14 March, 2014
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability
COMP 294
ISBN/ISSN:
Poster
Conference / event / venue
247th ACS National Meeting & Exposition
Dallas, USA
Sunday, 16 March, 2014 to Thursday, 20 March, 2014
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy
COMP43
ISBN/ISSN:
Talk
Conference / event / venue
247th ACS National Meeting & Exposition
Dallas, USA
Sunday, 16 March, 2014 to Thursday, 20 March, 2014
Molecular dynamics study of diffusion in 8-ring zeolites
1
ISBN/ISSN:
Talk
Conference / event / venue
NCCC XV
Noordwijkerhout
Monday, 10 March, 2014 to Wednesday, 12 March, 2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process
ISBN/ISSN:
Talk
Conference / event / venue
15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15)
London, United Kingdom
Monday, 30 June, 2014 to Friday, 4 July, 2014
Pages
