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[Chronic back pain-pharmacological and nonpharmacological treatment approaches].
Inn Med (Heidelb)
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Klinik und Poliklinik für Orthopädie, Unfallchirurgie und Plastisch-Ästhetische Chirurgie, Universitätsklinikum Köln (AöR), Kerpener Straße 62, 50937, Köln, Deutschland.
Chronic back pain is a global health problem with significant impacts on physical and mental health, work ability, and quality of life. Back pain has an increased risk of becoming chronic, especially in patients with other chronic conditions. Treatment primarily focuses on nonpharmacological approaches.
View Article and Find Full Text PDFStructural relaxation chirality transfer enhanced circularly polarized luminescence in heteronuclear Ce-Mn complexes.
Mater Horiz
January 2025
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Circularly polarized luminescence (CPL) materials have developed rapidly in recent years due to their wide application prospects in fields like 3D displays and anti-counterfeiting. Utilizing energy transfer processes to transfer chirality has been proven as an efficient way to obtain CPL materials. However, the physics behind energy-transfer induced CPL is still not clear.
View Article and Find Full Text PDFEnhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations.
J Chem Phys
January 2025
Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, USA.
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential.
View Article and Find Full Text PDFExploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration.
J Chem Phys
January 2025
Université Paris-Saclay, UVSQ, CNRS, GEMaC, 45 Avenue des Etats Unis, 78035 Versailles, France.
Among the large family of spin-crossover (SCO) solids, recent investigations focused on polynuclear SCO materials, whose specific molecular configurations allow the presence of multi-step transitions and elastic frustration. In this contribution, we develop the first elastic modeling of thermal and dynamical properties of trinuclear SCO solids. For that, we study a finite SCO open chain constituted of successive elastically coupled trinuclear (A=B=C) blocks, in which each site (A, B, and C) may occupy two electronic configurations, namely, low-spin (LS) and high-spin (HS) states, accompanied with structural changes.
View Article and Find Full Text PDFInvestigating the Restricted Dynamical Environment in and Around Aβ Peptide Oligomers in Aqueous Ionic Liquid Solutions.
J Phys Chem B
January 2025
Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, India.
It is widely believed that the aggregation of amyloid β (Aβ) peptides into soluble oligomers is the root cause behind Alzheimer's disease. In this study, we have performed room-temperature molecular dynamics (MD) simulations of aggregated Aβ oligomers of different sizes (pentamer (O(5)), decamer (O(10)), and hexadecamer (O(16))) in binary aqueous solutions containing 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF]) ionic liquid (IL). Investigations have been carried out to obtain a microscopic understanding of the effects of the IL on the dynamic environment around the exterior surfaces and within the confined nanocores of the oligomers.
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