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Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds.
J Chem Phys
January 2025
Department of Chemistry, University of Washington, Seattle, Washington 98185, USA.
We derive a new expression for the strength of a hydrogen bond (VHB) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (ΔrHB) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D-H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH3-NH3, H2O-H2O, HF-HF, H2O-NH3, HF-H2O, and HF-NH3, and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.
View Article and Find Full Text PDFPhotoelasticity of crystals with the scheelite structure: quantum mechanical calculations.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Faculty of Electrical Engineering, Czestochowa University of Technology, 17 Al. Armii Krajowej, Częstochowa, PL-42200, Poland.
We report a complete set of elastic, piezooptic and photoelastic tensor constants of scheelite crystals CaMoO, BaMoO, BaWO and PbWO determined by density functional theory (DFT) calculations using the quantum chemical software package CRYSTAL17. The modulation parameter, i.e.
View Article and Find Full Text PDFThe High-Affinity IL-2 Receptor Affects White Matter Damage after Cerebral Ischemia by Regulating CD8 + T Lymphocyte Differentiation.
J Neuroimmune Pharmacol
January 2025
Institute of Cerebrovascular Disease Research, Xuanwu Hospital of Capital Medical University, Beijing, 100053, China.
IL-2/IL-2R inhibition improved the prognosis of ischemic stroke by regulating T cells, while the respective contribution of T cells with high/medium/low-affinity IL-2 receptors remained unclear. Single-cell RNA sequencing data of ischemic brain tissue revealed that most of the high-affinity IL-2R would be expressed by CD8 + T cells, especially by a highly-proliferative subset. Interestingly, only the CD8 + T cells with high-affinity IL-2R infiltrated ischemic brain tissues, highly expressing 32 genes (including Cdc20, Cdca3/5, and Asns) and activating 7 signaling pathways (including the interferon-alpha response pathway, a key mediator in the proliferation, migration, and cytotoxicity of CD8 + T cells).
View Article and Find Full Text PDFAb Initio Rotational and Vibrational Spectroscopy of CH Radicals at the Coupled Cluster Level.
J Phys Chem A
January 2025
Department of Chemistry, University of California, Davis, One Shields Ave., Davis, California 95616, United States.
Combustion and pyrolysis processes of allene and propyne are known to involve radicals with the structural formula CH, the most stable of which is the classic resonance-stabilized allyl radical. In addition to allyl, four other isomers of CH are possible: the propene derivatives -1-propenyl, -1-propenyl, and 2-propenyl, as well as the cyclopropane derivative cyclopropyl. Among these 5 species, the allyl radical has been extensively studied both theoretically and spectroscopically; however, little is known about the spectroscopy of the cyclopropyl radical, and virtually no experimental spectroscopic data are available for the remaining three.
View Article and Find Full Text PDFSTDCformer: Spatial-temporal dual-path cross-attention model for fMRI-based autism spectrum disorder identification.
Heliyon
July 2024
College of Information Science and Engineering, Northeastern University, Shenyang 110819, China.
Resting-state functional magnetic resonance imaging (rs-fMRI) is a non-invasive neuroimaging technique widely utilized in the research of Autism Spectrum Disorder (ASD), providing preliminary insights into the potential biological mechanisms underlying ASD. Deep learning techniques have demonstrated significant potential in the analysis of rs-fMRI. However, accurately distinguishing between healthy control group and ASD has been a longstanding challenge.
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