An analytical potential energy surface for a rigid Rb₂ in the ³Σ(u)⁺ state interacting with one helium atom based on accurate ab initio computations is proposed. This 2-dimensional potential is used, together with the pair approximation approach, to investigate Rb₂ attached to small helium clusters He(N) with N = 1-6, 12, and 20 by means of quantum Monte Carlo studies. The limit of large clusters is approximated by a flat helium surface. The relative orientation of the dialkali axis and the helium surface is found to be parallel. Dynamical investigations of the pendular and of the in-plane rotation of the rigid Rb₂ molecule on the surface are presented.
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http://dx.doi.org/10.1021/jp112053b | DOI Listing |
J Mater Chem B
January 2025
Maimonides Biomedical Research Institute of Cordoba (IMIBIC), Department of Ophthalmology, Reina Sofia University Hospital and University of Cordoba, 14004 Cordoba, Spain.
Gold nanoparticles (AuNPs) play a key role in the field of nanomedicine due to their fascinating plasmonic properties as well as their great biocompatibility. An intriguing application is the use of plasmonic photothermal therapy (PPTT) mediated by anisotropic AuNPs irradiated with a near-infrared (NIR) laser for treating ocular diseases in ophthalmology. For this purpose, bipyramidal-shaped AuNPs (BipyAu), which were surface-functionalized with three different organic ligands (citrate, polystyrene sulphonate (PSS), and cetyltrimethylammonium bromide (CTAB)), were synthesized.
View Article and Find Full Text PDFChem Commun (Camb)
January 2025
Tianjin Key Laboratory of Advanced Functional Porous Materials, Institute for New Energy Materials and Low-Carbon Technologies, School of Materials Science and Engineering, Tianjin University of Technology, Tianjin 300384, China.
Electrochemical water splitting is a promising approach to convert renewable energy into hydrogen energy and is beneficial for alleviating environmental pollution and energy crises, and is considered a clean method to achieve dual-carbon goals. Electrocatalysts can effectively reduce the reaction energy barrier and improve reaction efficiency. However, designing electrocatalysts with high activity and stability still faces significant challenges, which are closely related to the structure and electronic configuration of catalysts.
View Article and Find Full Text PDFLab Chip
January 2025
Human Augmentation Research Center, National Institute of Advanced Industrial Science and Technology, 6-2-3, Kashiwanoha, Kashiwa, Chiba 277-0882, Japan.
Integrating microfluidic elements onto a single chip offers many advantages, including miniaturization, portability, and multifunctionality, making such systems highly useful for biomedical, healthcare, and sensing applications. However, these chips need redesigning for compatibility with microfluidic fabrication methods such as photolithography. To address this, we integrated microfluidics technology into our previously developed humidity-driven energy harvester to create a self-powered system and redesigned it so that it could be fabricated using photolithography and printing.
View Article and Find Full Text PDFJ Atten Disord
January 2025
Nutrition and Mental Health Research Group (NUTRISAM), Universitat Rovira i Virgili, Tarragona, Spain.
Exposure to heavy metals has been associated with affecting children's neurodevelopment, particularly increasing the risk of developing attention-deficit hyperactivity disorder (ADHD). The current exploratory study aims to investigate potential associations between presence of 15 different heavy metals in urine and ADHD. A total of 190 urine samples of participants from clinical and non-clinical population (non-ADHD = 66; ADHD = 124) aged between 6 and 15 years from Barcelona and Tarragona (Spain) were analysed.
View Article and Find Full Text PDFJ Biomol Struct Dyn
March 2025
Department of Chemistry, Jamia Millia Islamia, New Delhi, India.
1,3,4-Oxadiazole-based heterocyclic analogs (3a-3m) were synthesized cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarification of synthesized molecules was carried out with various spectroscopic techniques such as FT-IR,H and C-NMR, UV-visible spectroscopy, and mass spectrometry. antifungal activity was performed against , and and analogs 3g, 3i, and 3m showed potent MIC at 200 µg/ml and excellent ZOI measurements of 17-21 nm.
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