Conleykhan3688

This paper is a study of density coherences in multiconfiguration self-consistent field theory and Kohn-Sham (KS) density functional theory. We visualize and compare the nondiagonal elements of the first-order reduced density matrix in the electronic coordinate representation. This is the electronic density coherence, and it also appears in Hartree-Fock (HF) theory in the integrand of the exchange integral. The density coherence is calculated as a function of the internuclear distance for three diatomic molecules (H2, F2, and HF) using both restricted and unrestricted KS and HF theory, as well as the complete active space self-consistent field method. We identify a group of closely associated peaks corresponding to the coherence of electrons on opposite sides of the center of the molecule, and we call this the exchange massif. We find that Slater-determinant methods with a higher percentage of HF exchange tend to underestimate the density coherence at the exchange massif. We explain the trends in terms of a multireference diagnostic and the number of unpaired electrons.The use of silver nanoparticles (Ag NPs) as substrates to obtain satisfactory Raman spectra of native proteins is a simple and valuable but challenging process. Herein, the Ag NPs modified with aluminum and iodide ions (Ag IANPs) were introduced for Raman detection of proteins, including acidic BSA (PI 4.7), catalase (PI 5.4), β-casein (PI 4.5), α-casein (PI 4.0), insulin (PI 5.35), basic myoglobin (PI 6.99), and lysozyme (PI 11.2). The Raman signals of all the detected proteins were significantly improved in comparison with the reported spectra obtained by using Ag NPs containing Na2SO4, I-, and Mg2+. Specifically, detection sensitivities of the acidic proteins were drastically increased. The limit of detection (LOD) of bovine serum albumin (BSA), α-casein, and β-casein was 0.03 ng/mL. The LOD of insulin and catalase were 0.3 and 3 ng/mL, respectively. As the bands corresponding to disulfide bonds, α-helices, residues of Phe, Trp, and Tyr, and carboxyl groups were also greatly enhanced, it was easy to monitor the folding of native protein and the denaturation of protein under acidic and heated conditions. Thus, Ag IANPs as substrates open a way for surface-enhanced Raman spectroscopy (SERS) detection of proteins. Hence, the method can provide more valuable information about protein and, therefore, has the potential for wide applications.Defect-controlled exfoliation of few-layer transition-metal carbide (f-Ti3C2T x ) MXene was demonstrated by optimizing chemical etching conditions, and electromagnetic interference (EMI) shielding coatings were explored. The structural features such as layer morphology, lateral size, layer thickness, defect density, and mechanical stability of the exfoliated f-Ti3C2T x were strongly dependent on exfoliation conditions. By selecting appropriate exfoliation conditions, moderate etching time leads to the formation of quality f-Ti3C2T x with lesser defects, whereas longer etching time can break the layer structure and increase defect density, structural misalignment, and oxidative products of f-Ti3C2T x . The resultant fabricated free-standing flexible f-Ti3C2T x films exhibited electrical conductivity and electromagnetic interference (EMI) shielding effectiveness (SE) in the X-band of about 3669 ± 33 S/m and 31.97 dB, respectively, at a thickness of 6 μm. The large discrepancy in EMI SE performance between quality (31.97 dB) and defected (3.164 dB) f-Ti3C2T x sheets is attributed to interconnections between f-Ti3C2T x nanolaminates interrupted by defects and oxidative products, influencing EMI attenuation ability. Furthermore, the demonstrated solution-processable high-quality f-Ti3C2T x inks are compatible and, when applied for EM barrier coating on various substrates, including paper, cellulose fabric, and PTFE membranes, exhibited significant EMI shielding performance. Moreover, controlling defects in f-Ti3C2T x and assembly of heterogeneous disordered carbon-loaded TiO2-Ti3C2T x ternary hybrid nanostructures from f-Ti3C2T x by tuning etching conditions could play an enormous role in energy and environmental applications.Multichannel near-infrared (NIR)-II imaging provides more precise and detailed information for studying complex biological processes. When studying specific biological processes, a separated single signal and multisignals are essential but difficult to obtain by traditional multichannel NIR-II imaging methods. Taking advantage of the unique optical properties of lanthanide ions, especially in atom-like absorbance and emission spectroscopy in the NIR region, in this study, we synthesized two lanthanide-doped nanoprobes, NaYF4Gd@NaYF4Nd@NaYF4 (cssNd) and NaYF4Gd@NaYF4Er@NaYF4 (cssEr). These two nanoprobes show orthogonal NIR-II emissions (1064 and 1330 nm for cssNd and 1550 nm for cssEr) under 730 and 980 nm excitation, respectively. The feasibility of cssNd and cssEr for multichannel NIR-II imaging was proven in vitro. Under different methods of administering the nanoprobes, in vivo multichannel NIR-II imaging with both the separated single signal and multisignals was successfully performed and could spatially distinguish tissues under two different excitation sources. Our results provide a new method for multichannel NIR-II imaging with separable signals, which is promising for precisely studying complex biological processes precisely.In chirality research area, it is of interest to reveal the chiral feature of inorganic nanomaterials and their enantioselective interactions with biomolecules. Although common Raman spectroscopy is not regarded as a direct chirality analysis tool, it is in fact effective and sensitive to study the enantioselectivity phenomena, which is demonstrated by the enantio-discrimination of amino acid enantiomers using the polydopamine-modified intrinsically chiral SiO2 nanofibers in this work. The Raman scattering intensities of an enantiomer of cysteine are more than twice as high as those of the other enantiomer with opposite handedness. learn more Similar results were also found in the cases of cystine, phenylalanine, and tryptophan enantiomers. In turn, these organic molecules could be used as chirality indicators for SiO2, which was clarified by the unique Raman spectra-derived mirror-image relationships. Thus, an indirect chirality detection method for inorganic nanomaterials was developed.