Rosa E. Bulo
Utrecht University
28 Papers
166 Citations
Rosa E. Bulo is an academic researcher from Utrecht University. The author has contributed to research in topics: Zeolite & QM/MM. The author has an hindex of 17, co-authored 28 publications. Previous affiliations of Rosa E. Bulo include École normale supérieure de Lyon & VU University Amsterdam.
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Papers
Toward a practical method for adaptive QM/MM simulations
TL;DR: An accurate adaptive multiscale molecular dynamics method that will enable the detailed study of large molecular systems that mimic experiment and shows that this scheme does not introduce a significant temperature drift on time scales feasible for QM/MM simulations.
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Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination
TL;DR: In this article, the first Al-O(H) bond breaking step in a density functional theory model of a ZSM-5 crystal in the presence of a single and two water molecules per active site was investigated.
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Multiscale Modeling of Chemistry in Water: Are We There Yet?
TL;DR: This paper critically evaluates the state of the art in combined quantum mechanical/molecular mechanical (QM/MM) approaches to the computational description of chemistry in water and emerges as the best overall compromise between structural and dynamic performance.
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Phosphepines: convenient access to phosphinidene complexes.
Mark L. G. Borst,Rosa E. Bulo,Christiaan W. Winkel,Daniele J. Gibney,Andreas W. Ehlers,Marius Schakel,Martin Lutz,A. L. Spek,Koop Lammertsma +8 more
TL;DR: Reaction of o-diethynylbenzene with transition metal-complexed primary phosphines gives in a single base-induced step stable phosphepine complexes that can be trapped in high yield by alkenes, alkynes, and alcohols.
Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition.
TL;DR: This work explores multiscale approaches for the description of the reversible and highly solvent-sensitive nucleophilic N|···C=O bond formation in an Me2N–(CH2)3–CH=O molecule and finds that the dual-sphere approach allows the model to accurately account for solvent reorganization along the entire reaction path.
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