We prepare mixtures of ultracold CaF molecules and Rb atoms in a magnetic trap and study their inelastic collisions. When the atoms are prepared in the spin-stretched state and the molecules in the spin-stretched component of the first rotationally excited state, they collide inelastically with a rate coefficient k_{2}=(6.6±1.5)×10^{-11} cm^{3}/s at temperatures near 100 μK. We attribute this to rotation-changing collisions. When the molecules are in the ground rotational state we see no inelastic loss and set an upper bound on the spin-relaxation rate coefficient of k_{2}<5.8×10^{-12} cm^{3}/s with 95% confidence. We compare these measurements to the results of a single-channel loss model based on quantum defect theory. The comparison suggests a short-range loss parameter close to unity for rotationally excited molecules, but below 0.04 for molecules in the rotational ground state.
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http://dx.doi.org/10.1103/PhysRevLett.126.153401 | DOI Listing |
Spectrochim Acta A Mol Biomol Spectrosc
December 2024
School of Agriculture and Bioengineering, Heze University, Heze 274500, China. Electronic address:
Herin, the successful synthesis of a bis Schiff base (L) has been achieved using 2-hydroxy-1-naphthaldehyde and 1,3-diaminoguanidine as raw materials, which was further characterized by infrared spectroscopy, mass spectrometry, and nuclear magnetic resonance hydrogen spectrum. Moreover, spectroscopic experiments demonstrated that the probe L showed good selectivity and visual detectability for Al. Its detection limit (DL) is 2.
View Article and Find Full Text PDFLangmuir
December 2024
Department of Physics, National Institute of Technology, Jamshedpur-831014, India.
We have conducted a systematic study employing density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) to explore the gas sensing capabilities of nitrogen-doped single vacancy graphene quantum dots (SV/3N) decorated with transition metals (TM = Mn, Co, Cu). We have studied the interactions between TM@SV/3N and four different target gases (AsH, NH, PH, and HS) through the computation of adsorption energies, charge transfer, noncovalent interaction, density of states, band gap, and work function for 12 distinct adsorption systems. Our comprehensive analysis included an in-depth assessment of sensors' stability, sensitivity, selectivity, and reusability for practical applications.
View Article and Find Full Text PDFJ Mol Graph Model
December 2024
Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address:
The work being presented now combines severe gradient boosting with Shapley values, a thriving merger within the field of explainable artificial intelligence. We also use a genetic algorithm to analyse the HDAC1 inhibitory activity of a broad pool of 1274 molecules experimentally reported for HDAC1 inhibition. We conduct this analysis to ascertain the HDAC1 inhibitory activity of these molecules.
View Article and Find Full Text PDFInorg Chem
December 2024
Institute of Nano Science and Technology, Sector-81, Mohali, Punjab 140306, India.
Among lanthanide-based single-molecule magnets (SMMs), erbium(III) is a Kramers ion, apart from dysprosium(III), which provides magnetic bistability in the presence of a suitable coordination environment. However, Er-based SMMs exhibit significantly less magnetic anisotropy than Dy because their prolate electronic density necessitates equatorially correlated ligands to minimize the charge contact with the Er atom. Here, in this work, we have computationally investigated the heteroleptic organometallic complexes with an Er(III) atom sandwiched between two distinct cyclic rings (five- and eight-membered) with the aim of tuning the magnetic anisotropy via exploiting the ligand field.
View Article and Find Full Text PDFNanomaterials (Basel)
December 2024
Departament de Ciència de Materials i Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1-11, 08028 Barcelona, Spain.
The separation of oxygen (O) and nitrogen (N) from air is a process of utmost importance nowadays, as both species are vital for numerous fundamental processes essential for our development. Membranes designed for their selective molecule separation have become the materials of choice for researchers, primarily due to their ease of use. The present study proposes grazynes, 2D carbon-based materials consisting of and C atoms, as suitable membranes for separating O and N from air.
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