Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.50.7903 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Computational insights into the redox properties and electronic structures of [Tc=O] complexes: Implications for Tc-radiopharmaceuticals.
J Mol Graph Model
January 2025
"VINČA" Institute of Nuclear Sciences - National Institute of the Republic of Serbia, University of Belgrade, 11001, Belgrade, Serbia.
Technetium-99m plays a pivotal role in nuclear medicine, offering unique IMAGING capabilities due to its favorable physical and chemical properties. This study investigates the redox behavior and electronic structures of three representative Tc(V) oxo complexes, [TcO(HMPAO)], [TcO(Bicisate)], and [TcO(DMSA)], using computational techniques. Employing relativistic density functional theory with the Zero-Order Regular Approximation (ZORA), we analyze singlet-triplet energy gaps, Gibbs free energy changes, and redox potentials in neutral and acidic environments.
View Article and Find Full Text PDFCavity as radio telescope for galactic dark photon.
Sci Bull (Beijing)
January 2025
School of Physics and State Key Laboratory of Nuclear Physics and Technology, Peking University, Beijing 100871, China; Center for High Energy Physics, Peking University, Beijing 100871, China; Key Laboratory of Particle Acceleration Physics and Technology, Chinese Academy of Sciences, Beijing 100049, China. Electronic address:
Dark photons, as a minimal extension of the Standard Model through an additional Abelian gauge group, may propagate relativistically across the galaxy, originating from dark matter decay or annihilation, thereby contributing to a galactic dark photon background. The generation of dark photons typically favors certain polarization modes, which are dependent on the interactions between dark matter and dark photons. We introduce a framework in which a resonant cavity is utilized to detect and differentiate these polarizations, leveraging the daily variation in expected signals due to the anisotropic distribution of dark photons and the rotation of the Earth.
View Article and Find Full Text PDFUsing NMR Spectroscopy to Evaluate Metal-Ligand Bond Covalency for the f Elements.
Acc Chem Res
January 2025
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, United States.
ConspectusUnderstanding f element-ligand covalency is at the center of efforts to design new separations schemes for spent nuclear fuel, and is therefore of signficant fundamental and practical importance. Considerable effort has been invested into quantifying covalency in f element-ligand bonding. Over the past decade, numerous studies have employed a variety of techniques to study covalency, including XANES, EPR, and optical spectroscopies, as well as X-ray crystallography.
View Article and Find Full Text PDFBeyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient.
J Phys Chem A
January 2025
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
View Article and Find Full Text PDFExploring molecule-surface interactions of urania IR spectroscopy and density functional theory.
Phys Chem Chem Phys
January 2025
Institute of Functional Interfaces (IFG), Karlsruhe Institute of Technology (KIT), Eggenstein-Leopoldshafen, Germany.
Within the framework of surface-adsorbate interactions relevant to chemical reactions of spent nuclear fuel, the study of actinide oxide systems remains one of the most challenging tasks at both the experimental and computational levels. Consequently, our understanding of the effect of their unique electronic configurations on surface reactions lags behind that of d-block oxides. To investigate the surface properties of this system, we present the first infrared spectroscopy analysis of carbon monoxide (CO) interaction with a monocrystalline actinide oxide, UO(111).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!