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41.
Domain-based local pair natural orbital methods within the correlation consistent composite approach
Ab initio composite approaches have been utilized to model and predict main group thermochemistry within 1 kcal mol−1, on average, from well-established reliable experiments, primarily for molecules with less than 30 atoms. For molecules of increasing size and complexity, such as biomolecular complexes, composite methodologies have been limited in their application. Therefore, the domain-based local pair natural orbital (DLPNO) methods have been implemented within the correlation consistent composite approach (ccCA) framework, namely DLPNO-ccCA, to reduce the computational cost (disk space, CPU (central processing unit) time, memory) and predict energetic properties such as enthalpies of formation, noncovalent interactions, and conformation energies for organic biomolecular complexes including one of the largest molecules examined via composite strategies, within 1 kcal mol−1, after calibration with 119 molecules and a set of linear alkanes. © 2019 Wiley Periodicals, Inc. 相似文献
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Dr. Zhoulong Fan Katherine L. Bay Dr. Xiangyang Chen Zhe Zhuang Han Seul Park Dr. Kap-Sun Yeung Prof. Dr. K. N. Houk Prof. Dr. Jin-Quan Yu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(12):4800-4807
A simple and efficient nitrile-directed meta-C−H olefination, acetoxylation, and iodination of biaryl compounds is reported. Compared to the previous approach of installing a complex U-shaped template to achieve a molecular U-turn and assemble the large-sized cyclophane transition state for the remote C−H activation, a synthetically useful phenyl nitrile functional group could also direct remote meta-C−H activation. This reaction provides a useful method for the modification of biaryl compounds because the nitrile group can be readily converted to amines, acids, amides, or other heterocycles. Notably, the remote meta-selectivity of biphenylnitriles could not be expected from previous results with a macrocyclophane nitrile template. DFT computational studies show that a ligand-containing Pd–Ag heterodimeric transition state (TS) favors the desired remote meta-selectivity. Control experiments demonstrate the directing effect of the nitrile group and exclude the possibility of non-directed meta-C−H activation. Substituted 2-pyridone ligands were found to be key in assisting the cleavage of the meta-C−H bond in the concerted metalation–deprotonation (CMD) process. 相似文献
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V. V. Novikova A. K. Kulygin G. G. Lepeshov A. S. Avilov 《Crystallography Reports》2018,63(6):883-890
46.
K. E. Prikhodko M. M. Dementyeva B. A. Gurovich D. A. Komarov L. V. Kutuzov 《Crystallography Reports》2018,63(2):241-244
The change in the free-electron density in ultrathin (5 nm) superconducting NbN films in the initial state and after irradiation by O+ ions to doses of (0.1–0.9) × 1017 cm–2 has been studied by electron energy-loss spectroscopy (EELS). The analysis has been performed on cross section samples prepared by the focused ion beam method, using plasmon oscillations with energies up to 50 eV. The radiation-induced replacement of nitrogen atoms with oxygen atoms in niobium nitride is found to change the electrical properties of the material, which leads to a decrease in the free-electron density with an increase in the irradiation dose. 相似文献
47.
The possibilities of describing correctly interfaces of different types in solids within a computer experiment using molecular statics simulation, molecular dynamics simulation, and quantum chemical calculations are discussed. Heterophase boundaries of various types, including grain boundaries and solid electrolyte?solid electrolyte and ionic conductor?electrode material interfaces, are considered. Specific microstructural features and mechanisms of the ion transport in real heterophase structures (cationic conductor?metal anode and anionic conductor?cathode) existing in solid state ionics devices (such as solid-state batteries and fuel cells) are discussed. 相似文献
48.
In this paper we study the domain of the generator of stable processes, stable-like processes and more general pseudo- and integro-differential operators which naturally arise both in analysis and as infinitesimal generators of Lévy- and Lévy-type (Feller) processes. In particular we obtain conditions on the symbol of the operator ensuring that certain (variable order) Hölder and Hölder–Zygmund spaces are in the domain. We use tools from probability theory to investigate the small-time asymptotics of the generalized moments of a Lévy or Lévy-type process , for functions f which are not necessarily bounded or differentiable. The pointwise limit exists for fixed if f satisfies a Hölder condition at x. Moreover, we give sufficient conditions which ensure that the limit exists uniformly in the space of continuous functions vanishing at infinity. As an application we prove that the domain of the generator of contains certain Hölder spaces of variable order. Our results apply, in particular, to stable-like processes, relativistic stable-like processes, solutions of Lévy-driven SDEs and Lévy processes. 相似文献
49.
Shershneva I. N. Shershnev V. A. Bubnova M. L. Lesnichaya V. A. Kolesnikova A. M. Rabinskiy L. N. Kydralieva K. A. Dzhardimalieva G. I. 《Mechanics of Composite Materials》2019,55(5):597-606
Mechanics of Composite Materials - Mixtures of a low density-polyethylene (LDPE) with a nitrile butadiene rubber (NBR), which is used as a coupling agent in polymer composites, were obtained by... 相似文献
50.