B. De Sterck

Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Poster

Conference / event / venue 

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms
Edinburgh, Scotland
Wednesday, 30 June, 2010 to Saturday, 3 July, 2010

Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins

Poster

Conference / event / venue 

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms
Edinburgh, Scotland
Wednesday, 30 June, 2010 to Saturday, 3 July, 2010

Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective

p. 199
Poster

Conference / event / venue 

XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII)
Noordwijkerhout, The Netherlands
Monday, 28 February, 2011 to Wednesday, 2 March, 2011

Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process

p. 278
Poster

Conference / event / venue 

XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII)
Noordwijkerhout, The Netherlands
Monday, 28 February, 2011 to Wednesday, 2 March, 2011

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