Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases.
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http://dx.doi.org/10.1002/jcc.10204 | DOI Listing |
J Phys Chem Lett
January 2025
Faculty of Chemistry, Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
The concept of natural densitals (NDs) and their amplitudes is introduced. These quantities provide the spectral decomposition of the cumulant of the two-electron density that, by definition, quantifies the extent of electron correlation. Consequently, they are ideally suited for a rigorous description of electron correlation effects in Coulombic systems.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Electronic Engineering, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong SAR, 999077, China.
Traditional window glazing, with inherently adverse energy-efficient optical properties, leads to colossal energy losses. Energy-saving glass requires a customized optical design for different climate zones. Compared with the widely researched radiative cooling technology which is preferable to be used in low-altitude hot regions; conversely in high-latitude cold regions, high solar transmittance (T) and low mid-infrared thermal emissivity (ε) are the key characteristics of high-performance radiative warming window glass, while the current low-emissivity (low-e) glass is far from ideal.
View Article and Find Full Text PDFMater Horiz
January 2025
Department of Material Sciences, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1, Tennodai, Ibaraki 305-5358, Japan.
The efficient immobilization of redox mediators remains a major challenge in the design of mediated enzyme electrode platforms. In addition to stability, the ability of the redox-active material to mediate electron transfer from the active-site buried enzymes, such as flavin adenine dinucleotide-dependent glucose dehydrogenase (FADGDH) and lactate oxidase (LOx), is also crucial. Conventional immobilization techniques can be synthetically challenging, and immobilized mediators often exhibit limited durability, particularly in continuous operation.
View Article and Find Full Text PDFInsights Imaging
January 2025
Department of Medical Imaging Center, Nanfang Hospital, Southern Medical University, Guangzhou, 510515, China.
Objectives: To investigate the image quality and diagnostic performance with ultra-low dose dual-layer detector spectral CT (DLSCT) by various reconstruction techniques for evaluation of pulmonary nodules.
Materials And Methods: Between April 2023 and December 2023, patients with suspected pulmonary nodules were prospectively enrolled and underwent regular-dose chest CT (RDCT; 120 kVp/automatic tube current) and ultra-low dose CT (ULDCT; 100 kVp/10 mAs) on a DLSCT scanner. ULDCT was reconstructed with hybrid iterative reconstruction (HIR), electron density map (EDM), and virtual monoenergetic images at 40 keV and 70 keV.
ACS Appl Mater Interfaces
January 2025
Department of Engineering Science and Mechanics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.
We study the Raman signature of stripe domains in monolayer WMoS alloys, characterized using experimental techniques and density functional theory (DFT) calculations. These stripe domains were found in star-shaped monolayer WS exhibiting a high concentration of molybdenum (Mo) atoms in its central region, and unique Raman peaks that were not previously reported. We attribute these peaks to the splitting of the original doubly degenerate E modes, arising from the lower symmetry of the W-Mo stripe domains.
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