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https://www.selleckchem.com/products/Cyclopamine.html We present an efficient method to obtain initial state-selective cross sections for bimolecular reactions that can account for certain nuclear quantum effects by employing the ring polymer molecular dynamics approach. The method combines the well known quasiclassical trajectory (QCT) approach with the description of the system in an extended ring polymer phase space. Employing the prototypical Mu/H/D + H2(v = 0, 1) reactions as a benchmark, we show that the presented approach does not violate zero-point energy constraints and that it can also capture the contributions of tunneling through the v = 1 vibrationally adiabatic barrier present for the Mu + H2(v = 1) reaction. This is a significant improvement over the QCT approach with only a small increase in numerical cost.Titanium dioxide in the anatase configuration plays an increasingly important role in photo(electro)catalytic applications due to its superior electronic properties when compared to rutile. In aqueous environments, the surface chemistry and energetic band positions upon contact with water determine charge-transfer processes over solid-solid or solid-electrolyte interfaces. Here, we study the interaction of anatase (001) and (101) surfaces with water and the resulting energetic alignment by means of hybrid density functional theory. While the alignment of band positions favors charge-transfer processes between the two facets for the pristine surfaces, we find the magnitude of this underlying driving force to crucially depend on the water coverage and the degree of dissociation. It can be largely alleviated for intermediate water coverages. Surface states and their passivation by dissociatively adsorbed water play an important role here. Our results suggest that anatase band positions can be controlled over a range of almost 1 eV via its surface chemistry.In this work, we present a computational investigation on the ionization potentials (IPs) of the

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