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Group 4 metal-Salan olefin polymerization catalysts typically have relatively low activity, being slowed down by a pre-equilibrium favoring a non-polymerization active resting state identified as a isomer (MM); formation of the polymerization active species (FF) requires isomerization. We now show that the chemistry is more subtle than previously realized. Salan variations bearing large, flat substituents can achieve very high activity, and we ascribe this to the stabilization of the FF isomer, which becomes in energy than MM.

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In this study, the calculations of proton emission spectra produced by Ni (n, xp) and Ni (n, xp) reactions are used in the framework of preequilibrium models with the EMPIRE and TALYS codes. Exciton Model predictions combined with the Kalbach angular distributions systematics, quantum-mechanical preequilibrium models (Multi-step Direct (MSD) theory and Multi-step Compound (MSC) processes) were used, and some necessary parameters have been investigated for our calculations. The comparison with experimental data shows clear improvement over the Exciton and quantum-mechanical preequilibrium models calculations.

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Frozen in time: analyzing molecular dynamics with time-resolved cryo-EM.

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January 2023

IMP - Research Institute of Molecular Pathology, Campus-Vienna-Biocenter 1, 1030 Vienna, Austria; Institute for Physical Chemistry, Albert-Ludwigs-Universität Freiburg, Albertstrasse 21, 79104 Freiburg, Germany. Electronic address:

Molecular machines, such as polymerases, ribosomes, or proteasomes, fulfill complex tasks requiring the thermal energy of their environment. They achieve this by restricting random motion along a path of possible conformational changes. These changes are often directed through engagement with different cofactors, which can best be compared to a Brownian ratchet.

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Combustion chemistry of methyl esters with long alkyl chains and different degrees of unsaturation has been of particular interest for biodiesel combustion. Methyl-3-hexenoate (mhx3d) with a medium-size unsaturated aliphatic chain is regarded as a valuable surrogate of biodiesel components. Here, the abstraction and addition reaction kinetics of mhx3d + H/OH radicals are comprehensively investigated.

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