S.L. Moors

Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics

p. 10
ISBN/ISSN:
Poster

Conference / event / venue 

23rd North American Catalysis Society Meeting (NAM23)
Louisville, Kentucky, USA
Sunday, 2 June, 2013 to Friday, 7 June, 2013

Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics

p. 140
ISBN/ISSN:
Talk

Conference / event / venue 

XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV))
Noordwijkerhout, The Netherlands
Monday, 11 March, 2013 to Wednesday, 13 March, 2013

Dr. Samuel Moors

- Chemical kinetics of in microporous materials such as zeolites and metal organic frameworks
- Ab initio molecular dynamics modeling of the methanol to olefins process
- Diffusion of small molecules in microporous materials
- Free energy simulation methods
- Deamidation of asparagine residues in proteins

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