Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.48.9097 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Ligand-induced changes in the electrocatalytic activity of atomically precise Au nanoclusters.
Chem Sci
January 2025
School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University Chongqing 401331 China
Atomically precise gold nanoclusters have shown great promise as model electrocatalysts in pivotal electrocatalytic processes such as the hydrogen evolution reaction (HER) and carbon dioxide reduction reaction (CORR). Although the influence of ligands on the electronic properties of these nanoclusters is well acknowledged, the ligand effects on their electrocatalytic performances have been rarely explored. Herein, using [Au(SR)] nanoclusters as a prototype model, we demonstrated the importance of ligand hydrophilicity hydrophobicity in modulating the interface dynamics and electrocatalytic performance.
View Article and Find Full Text PDFHealthcare Resource Utilization Among Patients With Generalized Pustular Psoriasis: The Impact of Flares and Disease Severity.
J Psoriasis Psoriatic Arthritis
January 2025
Department of Dermatology, University of Utah School of Medicine, Salt Lake City, UT, USA.
Background: Generalized pustular psoriasis (GPP) is a rare, chronic, often unpredictable, severe multisystemic autoinflammatory skin disease from which patients can experience flares, episodes of widespread eruptions of painful, sterile pustules often accompanied by systemic symptoms. The impact of GPP flares and underlying GPP severity on the healthcare resource utilization (HCRU) is not well characterized.
Objective: To quantify HCRU among US GPP patients by flare status and underlying severity.
Carbon Doping in Small Lithium Clusters: Structural, Energetic, and Electronic Properties from Quantum Monte Carlo Calculations.
ACS Omega
January 2025
Instituto de Física, Universidade Federal de Goiás, Goiânia, Goiás 74001-970, Brazil.
We investigate the energetic and structural properties of small lithium clusters doped with a carbon atom using a combination of computational methods, including density functional theory (DFT), diffusion quantum Monte Carlo (DMC), and the Hartree-Fock (HF) approximation. We calculate the lowest energy structures, total ground-state energies, electron populations, binding energies, and dissociation energies as a function of cluster size. Our results show that carbon doping significantly enhances the stability of lithium clusters, increasing the magnitude of the binding energy by 0.
View Article and Find Full Text PDFNovel D-Ribofuranosyl Tetrazoles: Synthesis, Characterization, In Vitro Antimicrobial Activity, and Computational Studies.
ACS Omega
January 2025
Applied Chemistry and Environment Laboratory, Applied Bioorganic Chemistry Team, Faculty of Science, Ibn Zohr University, Agadir 80000, Morocco.
The goal of this study was to synthesize and evaluate new antimicrobial compounds. We specifically focused on the development of 2,5-disubstituted tetrazole derivatives containing the O-methyl-2,3-O-isopropylidene-(D)-ribofuranoside groups through N-alkylation reactions. The synthesized compounds were characterized using H and C nuclear magnetic resonance (NMR) spectroscopy.
View Article and Find Full Text PDFBand structure and magnetism engineering of InSe monolayers through doping with IVA- and VA-group atoms: role of impurities.
Nanoscale Adv
January 2025
Institute of Theoretical and Applied Research, Duy Tan University Ha Noi 100000 Vietnam
In this work, we investigate the electronic and magnetic properties of the InSe monolayer enriched by doping with IVA-group (Si and Ge) and VA-group (P and As) atoms. Both In and Se sublattices are considered as doping sites to realize n- and p-type doping (X@InSe and X@InSe systems, X = Si, Ge, P, and As), respectively. The pristine InSe monolayer is an indirect gap semiconductor with a band gap of 1.
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!