Au@UiO-66: a base free oxidation catalyst K. Leus, P. Concepcion, M. Meledina, M. Vandichel, A. Grirrane, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort O4ISBN/ISSN:TalkConference / event / venue DZA2014Ghent, BelgiumTuesday, 7 October, 2014 to Friday, 7 November, 2014 Read more about Au@UiO-66: a base free oxidation catalyst
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014)Ghent, BelgiumTuesday, 7 October, 2014 Read more about Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30)Tokyo, JapanMonday, 10 November, 2014 to Tuesday, 11 November, 2014 Read more about On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
Modeling Electrostatic Penetration Effects with Atoms in Molecules T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier ISBN/ISSN:TalkConference / event / venue Symposium on Molecular Electrostatic PotentialsBrussels, BelgiumWednesday, 22 October, 2014 Read more about Modeling Electrostatic Penetration Effects with Atoms in Molecules
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Workshop on Force Fields: From Atoms to MaterialsJülich, GermanyMonday, 3 November, 2014 to Wednesday, 5 November, 2014 Read more about QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input
Complete non-bonding force field derived from monomer electron densities S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Workshop on Force Fields: From Atoms to MaterialsJülich, GermanyMonday, 3 November, 2014 to Wednesday, 5 November, 2014 Read more about Complete non-bonding force field derived from monomer electron densities
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue Workshop on Force Fields: From Atoms to MaterialsJülich, GermanyMonday, 3 November, 2014 to Wednesday, 5 November, 2014 Read more about On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks
The influence of immobilization on the selectivity of Jacobsen-salen complexes T. Bogaerts, P. Van der Voort, V. Van Speybroeck ISBN/ISSN:PosterConference / event / venue IAP meeting 2014Louvain la Neuve BelgiumFriday, 19 September, 2014 Read more about The influence of immobilization on the selectivity of Jacobsen-salen complexes
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach T. Bogaerts, V. Van Speybroeck, P. Van der Voort ISBN/ISSN:TalkConference / event / venue The meeting of the Dutch Zeolite AssociationGhent BelgiumTuesday, 7 October, 2014 Read more about Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes T. De Meyer, K. De Clerck, V. Van Speybroeck ISBN/ISSN:TalkConference / event / venue WATOC 2014 Satellite Meeting on Large Condensed and Biological SystemsConcepción, ChiliMonday, 13 October, 2014 to Tuesday, 14 October, 2014 Read more about Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes