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Lars Sandberg 《Journal of computer-aided molecular design》2014,28(3):211-219
An implicit solvent model described by a non-simple dielectric medium is used for the prediction of hydration free energies on the dataset of 47 molecules in the SAMPL4 challenge. The solute is represented by a minimal parameter set model based on a new all atom force-field, named the liquid simulation force-field. The importance of a first solvation shell correction to the hydration free energy prediction is discussed and two different approaches are introduced to address it: either with an empirical correction to a few functional groups (alcohol, ether, ester, amines and aromatic nitrogen), or an ab initio correction based on the formation of a solute/explicit water complex. Both approaches give equally good predictions with an average unsigned error <1 kcal/mol. Chemical accuracy is obtained. 相似文献
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Dr. Youai Qiu Alexej Scheremetjew Dr. Lars H. Finger Prof. Dr. Lutz Ackermann 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(15):3241-3246
Electrophotochemistry has enabled arene C−H trifluoromethylation with the Langlois reagent CF3SO2Na under mild reaction conditions. The merger of electrosynthesis and photoredox catalysis provided a chemical oxidant-free approach for the generation of the CF3 radical. The electrophotochemistry was carried out in an operationally simple manner, setting the stage for challenging C−H trifluoromethylations of unactivated arenes and heteroarenes. The robust nature of the electrophotochemical manifold was reflected by a wide scope, including electron-rich and electron-deficient benzenes, as well as naturally occurring heteroarenes. Electrophotochemical C−H trifluoromethylation was further achieved in flow with a modular electro-flow-cell equipped with an in-operando monitoring unit for on-line flow-NMR spectroscopy, providing support for the single electron transfer processes. 相似文献
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Philomena Schlexer Anton Bay Andersen Bela Sebok Ib Chorkendorff Jakob Schitz Thomas W. Hansen 《Particle & Particle Systems Characterization》2019,36(3)
Nanoparticles have an immense importance in various fields, such as medicine, catalysis, and various technological applications. Nanoparticles exhibit a significant depression in melting point as their size goes below ≈10 nm. However, nanoparticles are frequently used in high temperature applications such as catalysis where temperatures often exceed several 100 degrees which makes it interesting to study not only the melting temperature depression, but also how the melting progresses through the particle. Using high‐resolution transmission electron microscopy, the melting process of gold nanoparticles in the size range of 2–20 nm Au nanoparticles combined with molecular dynamics studies is investigated. A linear dependence of the melting temperature on the inverse particle size is confirmed; electron microscopy imaging reveals that the particles start melting at the surface and the liquid shell formed then rapidly expands to the particle core. 相似文献
125.
Triggering the Directional Selectivity of a Ring‐Closure Reaction Leads to Pyridoazacarbazoles with Anticancer Properties
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Tamara N. Steinhauer Daniel S. Längle Dr. Christopher Meier Dr. Ulrich Girreser Dr. Lars Stenzel Prof. Dr. Dieter Heber Prof. Dr. Bernd Clement 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(18):6668-6672
We herein describe a facile and versatile synthetic route to the tetracyclic system of 6‐substituted 5,6‐dihydro‐11H‐pyrido[3,2‐i]‐1‐azacarbazoles with promising anticancer properties. These derivatives are built up by an elegant one‐step base‐catalyzed synthetic procedure from commercially available building blocks. One additional step provides the corresponding skeleton hitherto unknown in the literature. The possibility to synthesize a large library of compounds with various substitution patterns utilizing this method underlines the importance of this synthetic procedure. 相似文献
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In an attempt to gain further information on a stereo-structural model for activity of prostaglandins,2 we undertook the synthesis of a number of new analogues.3 In particular, 17,17-dimethyl-F2α was chosen as a good test of the “hairpin” conformation because the two 17-methyl groups would prevent side chain alignment in the particular sense of the “hairpin” model.4 相似文献