Calculation of hydrocarbon bond dissociation energies in a computationally efficient way
Talk
Conference / event / venue
ICCMSE 2004
Attica, Greece
Friday, 19 November, 2004 to Tuesday, 23 November, 2004
M. Waroquier
First-principles calculation of EPR parameters in extended periodic systems
Poster
Conference / event / venue
DFT2005 / Physicalia Magazine 28, 165-181
Geneva, Switzerland
Sunday, 11 September, 2005 to Thursday, 15 September, 2005
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide
p. 44
Poster
Conference / event / venue
14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics
Athens, Greece
Monday, 29 August, 2011 to Friday, 2 September, 2011
Peptide Deamidation: Effect of Neighboring Residues
p. 53
Poster
Conference / event / venue
Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa)
Konstanz, Germany
Wednesday, 28 September, 2011 to Saturday, 1 October, 2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways
p. 86
Poster
Conference / event / venue
CPMD 2011
Barcelona, Spain
Monday, 5 September, 2011 to Friday, 9 September, 2011
Modeling Lewis catalyzed reactions in Metal Organic Frameworks
p. 120
Talk
Conference / event / venue
XIIth Netherlands' Catalysis and Chemistry Conference
Noordwijkerhout, The Netherlands
Monday, 28 February, 2011 to Wednesday, 2 March, 2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study
p. 119
Talk
Conference / event / venue
XIIth Netherlands' Catalysis and Chemistry Conference
Noordwijkerhout, The Netherlands
Monday, 28 February, 2011 to Wednesday, 2 March, 2011
Understanding framework flexibility by Monte Carlo simulation
14-COMP
ISBN/ISSN: 0065-7727
Talk
Conference / event / venue
ACS Spring 2011 National Meeting & Exposition
Anaheim, California, USA
Sunday, 27 March, 2011 to Thursday, 31 March, 2011
Kinetic study of methylation reactions in zeolites
ISBN/ISSN: 0065-7727
Talk
Conference / event / venue
ACS Spring 2011 National Meeting & Exposition - Division of Computers in Chemistry, Quantum Chemistry
Anaheim, California, USA
Sunday, 27 March, 2011 to Thursday, 31 March, 2011
Advanced normal mode analysis for multi-scale modeling
Abstract COMP309
Talk
Conference / event / venue
ACS Spring 2011 National Meeting & Exposition
Anaheim, California, USA
Sunday, 27 March, 2011 to Thursday, 31 March, 2011
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