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1.
Pomogaev V. A. Lee H. J. Goh E. Tchaikovskaya O. N. Kononov A. I. Avramov P. V. 《Russian Physics Journal》2022,64(11):2076-2081
Russian Physics Journal - Theoretical calculations of excited states in the complexes of gold and silver three-atom nanoclusters with carbon quantum nanodots are performed using the M062X... 相似文献
2.
Lee Bryan Tian Siyu Xiong Guoping Yang Ying Zhu Xiaoshan 《Journal of nanoparticle research》2022,24(4):1-15
Journal of Nanoparticle Research - Polycrystalline metallic copper nanoparticle samples with the average particle sizes ranging from 53 to 80 nm were controllably prepared by the wet... 相似文献
3.
Pirozerskii A. L. Charnaya E. V. Lee M. K. Chang L.-J. Naumov S. V. Domozhirova A. N. Marchenkov V. V. 《Physics of the Solid State》2022,64(2):80-84
Physics of the Solid State - The discovery of extreme magnetoresistance (MR) in nonmagnetic materials attracted attention to WTe2 semimetal. We studied MR in a single crystal of tungsten... 相似文献
4.
Ryu Hoon-Hee Lee Soo-Been Sun Yang-Kook 《Journal of Solid State Electrochemistry》2022,26(9):2097-2105
Journal of Solid State Electrochemistry - Preparing a high-performance Ni-rich single-crystal cathode for Li-ion batteries is challenging. This is because calcination must be performed at a high... 相似文献
5.
6.
Ajay Gupta Fillip Kumar Sarkar Rajib Sarkar Ramen Jamatia Chang Yeon Lee Gajendra Gupta Amarta Kumar Pal 《应用有机金属化学》2020,34(9):e5782
Magnetically retrieval CuFe2O4@MIL-101(Cr) metal–organic framework was successfully prepared from easily available starting materials and characterized using various spectroscopic and analytical techniques such as powder X-ray diffraction, scanning electron microscopy, energy dispersive X-ray, transmission electron microscopy, elemental mapping, Fourier transform infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy, Brunauer–Emmett–Teller, vibrating sample magnetometer, and inductively coupled plasma optical emission spectroscopy. The catalyst was then used in the synthesis of benzodiazepines containing a triazole moiety in water. The advantages of this protocol include high yields, reusability of the catalyst, and gram-scale synthesis. 相似文献
7.
Ein elektronenreiches cyclisches (Alkyl)(amino)carben auf Au(111)-, Ag(111)- und Cu(111)-Oberflächen
Anne Bakker Dr. Matthias Freitag Elena Kolodzeiski Peter Bellotti Dr. Alexander Timmer Dr. Jindong Ren Bertram Schulze Lammers Daniel Moock Prof. Dr. Herbert W. Roesky Dr. Harry Mönig Dr. Saeed Amirjalayer Prof. Dr. Harald Fuchs Prof. Dr. Frank Glorius 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(32):13745-13749
8.
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
9.
Johnny W. Lee Katarzyna N. Lee Ming‐Yu Ngai 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(33):11289-11299
Trifluoromethoxy (OCF3) and difluoromethoxy (OCF2H) groups are fluorinated structural motifs that exhibit unique physicochemical characteristics. Incorporation of these substituents into organic molecules is a highly desirable approach used in medicinal chemistry and drug discovery processes to alter the properties of a parent compound. Recently, tri‐ and difluoromethyl ethers have received increasing attention and several innovative strategies to access these valuable functional groups have been developed. The focus of this Minireview is the use of visible‐light photoredox catalysis in the synthesis of tri‐ and difluoromethyl ethers. Recent photocatalytic strategies for the formation of O?CF3, C?OCF3, O?CF2H, and C?OCF2H bonds as well as other transformations leading to the construction of ORF groups are discussed herein. 相似文献
10.
The use of additive correction schemes to obtain structures and vibrational frequencies of increasingly larger molecules is becoming more common. Such approaches, based on the cubic extrapolation formula applied directly to the quantity of interest, have been successfully validated only at the highest levels of computational accuracy: for coupled cluster methods with comparably large basis sets. Here, a systematic validation of geometries and vibrational frequencies is carried out, including more affordable and relevant levels of theory, such as the Møller-Plesset perturbation theory applied with smaller basis sets. Comparisons of such additive schemes against the more rigorous gradient-based extrapolation are presented. The cbs () routine of the open-source quantum-chemistry package Psi4 has been extended for this purpose. The results confirm that geometries and frequencies of covalently bound species obtained with additive correction schemes are in an excellent agreement with the results of gradient-based extrapolations. However, when applied to systems involving noncovalent interactions, the errors due to such schemes are significantly larger. In general, we propose the application of gradient-based extrapolations, as they incur no extra cost compared to additive schemes. 相似文献