Rachel Nathaniel Kerber

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Triisobutylaluminum reacts with silica yielding three different Al sites according to high-field aluminum-27 NMR and first principle calculations: a quadruply grafted dimeric surface species and two incorporated Al(O)x species (x = 4 or 5). This result is in stark contrast to the bis-grafted species that forms during Et3Al silica grafting. Thus the isobutyl(More)
The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a(More)
(27)Al NMR is the method of choice for studying grafted Al species on a large area solid support, such as co-catalysts for α-olefin oligomerization involving mesoporous silica materials. Here, we show how to interpret the (27)Al solid-state NMR spectrum and parameters for various types of Al monomeric and dimeric alkyl and halogen compounds grafted on(More)
We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any(More)
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