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排序方式: 共有762条查询结果,搜索用时 62 毫秒
1.
Theo Steininger Jait Dixit Philipp Frank Maksim Greiner Sebastian Hutschenreuter Jakob Knollmüller Reimar Leike Natalia Porqueres Daniel Pumpe Martin Reinecke Matev raml Csongor Varady Torsten Enßlin 《Annalen der Physik》2019,531(3)
NIFTy , “Numerical Information Field Theory,” is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing the user to focus on the algorithmic design. Under the hood, NIFTy ensures that the discretization of the implemented equations is consistent. This enables the user to prototype an algorithm rapidly in 1D and then apply it to high‐dimensional real‐world problems. This paper introduces NIFTy 3, a major upgrade to the original NIFTy framework. NIFTy 3 allows the user to run inference algorithms on massively parallel high performance computing clusters without changing the implementation of the field equations. It supports n‐dimensional Cartesian spaces, spherical spaces, power spaces, and product spaces as well as transforms to their harmonic counterparts. Furthermore, NIFTy 3 is able to handle non‐scalar fields, such as vector or tensor fields. The functionality and performance of the software package is demonstrated with example code, which implements a mock inference inspired by a real‐world algorithm from the realm of information field theory. NIFTy 3 is open‐source software available under the GNU General Public License v3 (GPL‐3) at https://gitlab.mpcdf.mpg.de/ift/NIFTy/tree/NIFTy_3 . 相似文献
2.
Maksim Kulichenko Nikita Fedik Prof. Dr. Konstatin V. Bozhenko Prof. Dr. Alexander I. Boldyrev 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(20):5311-5315
Growing demands of material science and, in particular, in the field of nonlinear optics (NLO) encourage us to look for stable highly polarizable molecules with excess diffuse electrons. An unusual class of compounds called electrides comply with these requirements. Many attempts have been made, yet only few electrides have been synthesized as solids and none of them as molecular species. In this paper, a new theoretically designed molecular species with electride characteristics is reported. The idea of this molecular electride comes from the formation of electride-like features in the MgO crystal with defect F-centers. The geometry of the investigated molecule can be described as a Mg4O4 cube with one oxygen atom removed. In Mg4O3, two 3s electrons are pushed out from the inner area of the molecule forming a diffuse electride multicentered bond. Our calculations show that this electride-like cluster possesses a noticeably large first hyperpolarizability β=5733 au. At the same time, a complete cube Mg4O4 and Mg4O32+ without electride electron pair have much smaller β: 0 au and 741 au, respectively. This fact indicates the decisive role of the electride electron pair in NLO properties. Additionally, vertical detachment energies of isomers (VDE), excitation energies ΔE, polarizabilities α, and IR spectra were calculated. These properties, including β, are supposed to be observable experimentally and can serve as indirect evidence of the stable molecular electride formation. 相似文献
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5.
Dr. Jan Vícha Dr. Petr Švec Dr. Zdeňka Růžičková Dr. Maksim A. Samsonov Kateřina Bártová Prof. Aleš Růžička Dr. Michal Straka Dr. Martin Dračínský 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(40):8698-8702
Spin-orbit (SO) heavy-atom on the light-atom (SO-HALA) effect is the largest relativistic effect caused by a heavy atom on its light-atom neighbors, leading, for example, to unexpected NMR chemical shifts of 1H, 13C, and 15N nuclei. In this study, a combined experimental and theoretical evidence for the SO-HALA effect transmitted through hydrogen bond is presented. Solid-state NMR data for a series of 4-dimethylaminopyridine salts containing I−, Br− and Cl− counter ions were obtained experimentally and by theoretical calculations. A comparison of the experimental chemical shifts with those calculated by a standard DFT methodology without the SO contribution to the chemical shifts revealed a remarkable error of the calculated proton chemical shift of a hydrogen atom that is in close contact with the iodide anion. The addition of the relativistic SO correction in the calculations significantly improves overall agreement with the experiment and confirms the propagation of the SO-HALA effect through hydrogen bonds. 相似文献
6.
Prof. Dr. Barry M. Trost Dr. Maksim Osipov 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(46):16318-16343
The communesin alkaloids are a diverse family of Penicillium‐derived alkaloids. Their caged‐polycyclic structure and intriguing biological profiles have made these natural products attractive targets for total synthesis. Similarly, the ascidian‐derived alkaloid, perophoramidine, is structurally related to the communesins and has also become a popular target for total synthesis. This review serves to summarize the many elegant approaches that have been developed to access the communesin alkaloids and perophoramidine. Likewise, strategies to access the communesin ring system are reviewed. 相似文献
7.
Christoph M. Hendrich Sebastian Senn Lea Haas Marvin T. Hoffmann Dr. Ute Zschieschang Luca C. Greiner Dr. Frank Rominger Dr. Matthias Rudolph Dr. Hagen Klauk Prof. Dr. Andreas Dreuw Prof. Dr. A. Stephen K. Hashmi 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(59):14778-14784
Herein, we describe a gold-catalyzed cascade cyclization of Boc-protected benzylamines bearing two tethered alkyne moieties in a domino reaction initiated by a 6-endo-dig cyclization. The reaction was screened intensively, and the scope was explored, resulting in nine new Boc-protected dihydrobenzo[c]phenanthridines with yields of up to 98 %; even a π-extension and two bidirectional approaches were successful. Furthermore, thermal cleavage of the Boc group and subsequent oxidation gave substituted benzo[c]phenanthridines in up to quantitative yields. Two bidirectional approaches under the optimized conditions were successful, and the resulting π-extended molecules were tested as organic semiconductors in organic thin-film transistors. 相似文献
8.
CsSc3F6[SeO3]2: A New Rare‐Earth Metal(III) Fluoride Oxoselenate(IV) With Sections Of The ReO3‐Type Structure 下载免费PDF全文
A new representative of rare‐earth metal(III) fluoride oxoselenates(IV) derivatized with alkali metals could be synthesized via solid‐state reactions. Colorless single crystals of CsSc3F6[SeO3]2 were obtained through the reaction of Sc2O3, ScF3, and SeO2 (molar ratio 1:1:3) with CsBr as reactant and fluxing agent. For this purpose, corundum crucibles embedded as liners into evacuated silica ampoules were applied as containers for these reactions at 700 °C for seven days. The new quintenary compound crystallizes in the trigonal space group P3m1 with a = 565.34(4) and c = 1069.87(8) pm (c/a = 1.892) for Z = 1. The crystal structure of CsSc3F6[SeO3]2 contains two crystallographically different Sc3+ cations. Each (Sc1)3+ is surrounded by six fluoride anions as octahedron, while the octahedra about (Sc2)3+ are formed by three fluoride anions and three oxygen atoms from three terminal [SeO3]2– anions. The [(Sc1)F6]3– octahedra link via common F– vertices to six fac‐[(Sc2)F3O3]6– octahedra forming 2∞{[Sc3F6O6]9–} layers parallel to (001). These layers are separated by oxygen‐coordinated Cs+ cations (C.N. = 12), arranging for the charge compensation, while Se4+ cations within the layers surrounded by three oxygen atoms as ψ1‐tetrahedral [SeO3]2– units complete the structure. EDX measurements confirmed the composition of the title compound and single‐crystal Raman studies showed the typical vibrational modes of isolated [SeO3]2– anions with ideal C3v symmetry. 相似文献
9.
Melissa S. Khn Serrano Tobias A. F. Knig Johannes S. Haataja Tina I. Lbling Holger Schmalz Seema Agarwal Andreas Fery Andreas Greiner 《Macromolecular rapid communications》2016,37(3):215-220
Gold nanoparticles (AuNP) with pyridyl end‐capped polystyrenes (PS‐4VP) as “quasi‐monodentate” ligands self‐assemble into ordered PS‐4VP/AuNP nanostructures with 3D hexagonal spatial order in the dried solid state. The key for the formation of these ordered structures is the modulation of the ratio AuNP versus ligands, which proves the importance of ligand design and quantity for the preparation of novel ordered polymer/metal nanoparticle conjugates. Although the assemblies of PS‐4VP/AuNP in dispersion lack in high dimensional order, strong plasmonic interactions are observed due to close contact of AuNP. Applying temperature as an external stimulus allows the reversible distortion of plasmonic interactions within the AuNP nanocomposite structures, which can be observed directly by naked eye. The modulation of the macroscopic optical properties accompanied by this structural distortion of plasmonic interaction opens up very interesting sensoric applications.
10.
Natalya N. Smirnova Tatiana G. Kulagina Larisa A. Smirnova Alla E. Mochalova Lyudmila Ya. Tsvetkova Ya. S. Samosudova Maksim B. Kiseliov Evgeny V. Sevast’yanov 《Journal of Thermal Analysis and Calorimetry》2013,112(3):1447-1452
For the first time, the heat capacity $ C_{\text{p}}^{^\circ } $ of poly(2-ethylhexyl acrylate) has been studied in an adiabatic vacuum calorimeter between 7 and 350 K, the standard thermodynamic functions: heat capacity $ C_{\text{p}}^{^\circ } $ (T), enthalpy H°(T) ? H°(0), entropy S°(T) ? S°(0), Gibbs function G°(T) ? H°(0) have been calculated from T → 0 to 350 K. The energy of combustion Δc U of the compound under study has been measured in a calorimeter with a stationary bomb and an isothermal shell. The standard enthalpy of combustion Δc H° and thermodynamic parameters of formation—enthalpy Δf H°, entropy Δf S°, Gibbs function Δf G°—at T = 298.15 K have been calculated. The results have been used to calculate the thermodynamic characteristics of 2-ethylhexyl acrylate bulk polymerization into poly(2-ethylhexyl acrylate) over the range from T → 0 to 350 K. 相似文献