This paper presents a comparison of the embedded ion method (EIM) and the surface charge representation of the electrostatic embedding potential (SCREEP) method, two methods which can be used to calculate solid-state effects on NMR chemical shifts. The results in a selected group of compounds with known single-crystal solid-state NMR data and neutron diffraction structures, confirm that these effects are important in both (13)C and (15)N chemical shifts. The solid-state effects calculated by both methods are similar and of equal statistical quality when compared with the experimental data.
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http://dx.doi.org/10.1002/mrc.1432 | DOI Listing |
J Mol Model
January 2025
School of Chemical and Environmental Engineering, China University of Mining and Technology-Beijing, Haidian District, Ding No.11 Xueyuan Road, Beijing, 100083, People's Republic of China.
Context: Understanding the structural characteristics of coal at the molecular level is fundamental for its effective utilization. To explore the molecular structure characteristic, the long-flame coal from Daliuta (DLT), coking coal from Yaoqiao (YQ), and anthracite from Taixi (TX) were investigated using various techniques such as elemental analysis, Fourier transform infrared spectroscopy, solid-state C nuclear magnetic resonance spectroscopy, and X-ray photoelectron spectroscopy. Based on the structural parameters, the coal molecular model was constructed and optimized.
View Article and Find Full Text PDFMol Pharm
January 2025
Department of Industrial and Molecular Pharmaceutics, College of Pharmacy, Purdue University, 575 Stadium Mall Drive, West Lafayette, Indiana 47907, United States.
Lumefantrine (LMF) is a low-solubility antimalarial drug that cures acute, uncomplicated malaria. It exerts its pharmacological effects against erythrocytic stages of spp. and prevents malaria pathogens from producing nucleic acid and protein, thereby eliminating the parasites.
View Article and Find Full Text PDFACS Nano
January 2025
Department of Physics and Astronomy & Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588-0299, United States.
A spin valve represents a well-established device concept in magnetic memory technologies, whose functionality is determined by electron transmission, controlled by the relative alignment of magnetic moments of the two ferromagnetic layers. Recently, the advent of valleytronics has conceptualized a valley spin valve (VSV)─a device that utilizes the valley degree of freedom and spin-valley locking to achieve a similar valve effect without relying on magnetism. In this study, we propose a nonvolatile VSV (-VSV) based on a two-dimensional (2D) ferroelectric semiconductor where resistance of -VSV is controlled by a ferroelectric domain wall between two uniformly polarized domains.
View Article and Find Full Text PDFDes Monomers Polym
January 2025
Leibniz-Institut für Polymerforschung Dresden e.V, Dresden, Germany.
Enhancing both ionic conductivity and mechanical robustness remains a major challenge in designing solid-state electrolytes for lithium batteries. This work presents a novel approach in designing mechanically robust and highly conductive solid-state electrolytes, which involves ionic liquid-based cross-linked polymer networks incorporating polymeric ionic liquids (PILs). First, linear PILs with different side groups were synthesized for optimizing the structure.
View Article and Find Full Text PDFFood Chem X
January 2025
Beijing Laboratory for Food Quality and Safety, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 10083, China.
Instability in initial abiotic factors of open solid-state fermentation systems can significantly alter 's flavor profile, but the mechanisms governing microbial interactions and flavor formation remain unclear. This study comprehensively monitored changes in abiotic factors, microbial communities, and flavor profiles across two distinct fermentation processes in a distillery, which differed significantly in their management of initial abiotic factors. Our results revealed significant differences in abiotic factors between the two groups, including moisture, ethanol, acidity, glucose, and organic acid levels.
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