Search Results (171)

The ligand-driven self-assembly of metal clusters offers a powerful strategy for constructing discrete molecular architectures with tunable magnetic and structural properties. By judiciously selecting appropriate multidentate ligands, researchers can direct the formation of polynuclear metal assemblies with diverse nuclearities, geometries, and topologies. Coordination-driven processes commonly stabilize such assemblies where multidentate ligands operate as templates and linkers. These will also determine how the metal centers are arranged in space and how they connect to each other. These clusters can take on shapes that range from basic bridging dimers to more complicated icosahedral and cubane-type motifs. They often have excellent symmetry and strong frameworks. Magnetically, these clusters are a great place to study exchange interactions, spin frustration, and the behavior of single-molecule magnets (SMMs). The magnetic characteristics depend on things like the type of metal ions, the bridging ligands, the overall shape, and the local coordination environment. Interestingly, a large number of ligand-assembled clusters exhibit high spin ground states and slow magnetization relaxation, which makes them attractive options for quantum information storage and molecular spintronic devices. This review connects coordination chemistry, supramolecular design, and molecular magnetism of pyridine–amine–carboxylate frameworks, offering insights into fundamental magnetic phenomena and guiding the development of next-generation functional materials. Continued exploration of ligand frameworks and metal combinations holds the potential to yield novel clusters with enhanced or unprecedented magnetic characteristics. Full article

Electronic and spin structures of open-shell molecules and clusters were investigated as possible building blocks for the construction of one- and two-dimensional quantum spin alignment systems which exhibited several characteristic quantum properties of strongly correlated electron systems: high-T_c superconductivity, quantum spin coherence, entanglement, etc. Ab initio calculations were performed to elucidate effective exchange integrals (J) for 3d transition metal oxides, providing the J-model for high-T_c superconductivity. Theoretical investigations such as Monte Carlo simulation, molecular mechanics and quantum mechanical calculations were performed to elucidate effective chemical procedures for through-bond alignments of open-shell transition metal ions by organometallic conjugation and through-space confinements of molecular spins such as molecular oxygen by molecular confinement materials. Theoretical simulations have elucidated the importance of appropriate confinement materials for alignments of molecular spins desired for quantum coherence and quantum sensing. Equivalent transformations among coherent states of superconductors, trapped ion, neutral atom, molecular spin, molecular exciton, etc., are also discussed on theoretical and conceptual grounds such as quantum entanglement and decoherence. Full article

Novel A-D-A (acceptor–donor–acceptor)-type molecules were synthesized and tested in organic photovoltaics (OPV) devices. For a pristine film of compound 1b with a 2,2′-(naphtho[2,3-b]thiophene-4,9-diylidene)dipropanedinitrile A unit and carbazole-based donor D unit, efficient exciton splitting by intermolecular electron transfer was proved. The observation of the out-of-phase electron spin echo in the pristine 1b film unambiguously testifies to a high yield of charge-transfer state formation. Despite this, the yield of free charge generation in pristine 1b is low due to the fast geminate and non-geminate recombination. This process is detrimental for OPV performance when the compound capable of exciton self-splitting is used as an acceptor component of the bulk heterojunction (BHJ) active layer because of the fast charge recombination within this component. Exciton self-splitting can be of general significance for push–pull OPV acceptors or donors in bulk heterojunctions, although it can be masked by other photophysical processes in the BHJ active layer. This is the reason why molecules with a strong intermolecular charge-transfer band are not suitable components of the active layer of efficient OPV devices. Full article

Triarylmethyl radicals (TAMs) have recently emerged as highly effective polarizing agents in dynamic nuclear polarization (DNP) under viscous conditions, enabling substantial hyperpolarization via the solid-effect (SE) DNP mechanism even at room temperature. A comparable, though less pronounced, enhancement was observed for BDPA radicals embedded in phosphocholine-based lipid bilayers. Given the increasing interest in elucidating the structure and dynamics of biopolymers and their high-molecular-weight assemblies—such as cell membranes—this study focuses on the design, synthesis, and characterization of paramagnetic agents tailored for DNP-based structural biology. To this end, we synthesized a series of TAM derivatives functionalized with lipophilic substituents and characterized their magnetic resonance properties, including isotropic hyperfine interaction (HFI) constants on carbon nuclei and electron spin relaxation times (T₁ and T_m) at low temperatures (80 K). Echo-detected EPR spectra and electron spin echo envelope modulations (ESEEM) were recorded for novel TAM incorporated into liposomes composed of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC). These low-temperature measurements revealed that the radicals are localized either at the liposome surface or within the lipid bilayer, ensuring optimal accessibility to water molecules. Crucially, the presence of a single cholesterol moiety provides strong noncovalent anchoring within the hydrophobic core of the bilayer. Guided by these findings, we identify an amphiphilic TAM bearing a single cholesterol group and polar carboxyl functionalities as a highly promising candidate for DNP applications in membrane biology, combining efficient polarization transfer, bilayer integration, and aqueous accessibility. Full article

A recently discovered turquoise deposit in the Fangshankou area of Dunhuang, Gansu Province, has been relatively understudied compared to turquoise from other sources due to its short mining history. Currently, no relevant research literature on this deposit has been identified. Therefore, a systematic mineralogical and spectroscopic study of Dunhuang turquoise samples was conducted using conventional gemological testing methods, combined with techniques such as X-ray powder diffraction (XRD), electron probe microanalysis (EPMA), Fourier transform infrared spectroscopy (FTIR), laser Raman spectroscopy, ultraviolet-visible spectroscopy (UV-Vis), and X-ray fluorescence (XRF) mapping. The test results indicate that the turquoise samples from this area have a density ranging from 2.40 to 2.77 g/cm³ and a refractive index between 1.59 and 1.65. The samples generally exhibit a cryptocrystalline structure, with some displaying spherulitic radial and radial fibrous structures. The texture is relatively dense and hard, with particle diameters less than 10 μm. Chemically, the turquoise samples from this region are characterized by high Fe and Si content and relatively low Cu content. Samples contain, in addition to the turquoise mineral, other minerals such as quartz, goethite and alunite, etc. The oxide content ranges are as follows: w(P₂O₅) between 23.83% and 33.66%, w(Al₂O₃) between 26.47% and 33.36%, w(CuO) between 5.26% and 7.91%, w(FeO) between 2.46% and 4.11%, and w(SiO₂) between 0.97% and 10.75%. In the infrared absorption spectra of Dunhuang turquoise, the bands at 3510 cm⁻¹ and 3464 cm⁻¹ are attributed to ν(OH)⁻ stretching vibrations, while the bands near 3308 cm⁻¹ and 3098 cm⁻¹ are assigned to ν(M-H₂O) stretching vibrations. The infrared absorption bands near 1110 cm⁻¹ and 1058 cm⁻¹ are due to v[PO₄]³⁻ stretching vibrations, and the bands near 651 cm⁻¹, 575 cm⁻¹, and 485 cm⁻¹ are attributed to δ[PO₄]³⁻ bending vibrations. A clear correlation exists between the Raman spectral features and the infrared spectra of this turquoise. The hue and chroma of the turquoise from this area are primarily influenced by the mass fractions of Fe³⁺, Cu²⁺, and Fe²⁺, as well as their bonding modes with water molecules. The ultraviolet-visible spectra are attributed to O²⁻–Fe³⁺ charge transfer, the ⁶A₁–⁴E_g + ⁴A₁ transition of Fe³⁺ ions (D⁵ configuration) in hydrated iron ions [Fe(H₂O)₆]³⁺, and the spin-allowed ²E_g–²T_2g transition of Cu²⁺ ions in hydrated copper ions [Cu(H₂O)₄]²⁺. Associated minerals include goethite, alunite, jarosite, and quartz. Fine-grained quartz often exists as secondary micron-sized independent mineral phases, which have a certain impact on the quality of the turquoise. Full article

The Co(II) complex [CoCl₂(AImd)₂] (AImd = 1-allylimidazole) was reinvestigated using a combination of experimental and theoretical methods. The previously reported crystal structure was redetermined and Hirshfeld surface analysis and enrichment ratios were added showing that intermolecular H⋯Cl and π⋯π interactions are the primary forces in the crystal structure, while H⋯H interactions dominate the surface of the molecule, making it rather hydrophobic in keeping with a low solubility in water. A Quantum Theory of Atoms in Molecules (QTAIM)/Non-Covalent Interactions (NCI)-Reduced Density Gradient (RDG) analysis on a dimeric model showed that the energies V(r) of the classical H⋯Cl hydrogen bonds range from −3.64 kcal/mol to −0.75 kcal/mol and were augmented by hydrophobic H⋯C interactions of >1 kcal/mol. T-dependent magnetization measurements reveal paramagnetic behavior with an effective magnetic moment of µ_eff = 4.66(2) µ_B. UV-vis absorption spectra in solution showed intense absorptions peaking at 240 nm, corresponding to intraligand π→π* transitions within the 1-allylimidazole moiety and a structured absorption around 600 nm, which is attributed to the spin-allowed d→d transitions of the high-spin Co(II) d⁷ ion in a distorted tetrahedral geometry. Both assignments were confirmed through TD-DFT calculations on the electronic transitions and agree with the DFT-calculated compositions of the frontier molecular orbitals. Molecular docking to hypoxia-inducible factor-1 alpha (HIF-1α) gave a docking score of −5.48 kcal/mol and showed hydrophobic⋯hydrophobic π-stacking interactions with the Ile233, Leu243, Val338, and Leu262 residues. A higher docking score of −6.11 kcal/mol and predominant hydrophobic⋯hydrophobic interactions with Trp296, His279, and Ile281 were found for HIF-1 inhibiting factor (FIH-1). Full article

Proteins that span cellular membranes represent around 30% of the proteome and over 50% of drug targets. A variety of synthetic and naturally-occurring small organic molecules interact with membrane proteins and up- and down-regulate protein function. The atomic details of these regulatory molecules offer important information about protein function and aid the discovery, refinement and optimization of new drugs. X-ray crystallography and cryo-electron microscopy (cryo-EM) are not always able to resolve the structures of small molecules in their physiological sites on membrane proteins, particularly if the molecules are unstable or are reactive enzyme substrates. Solid-state nuclear magnetic resonance (SSNMR) is a valuable technique for filling in missing details on the conformations, dynamics and binding environments of small molecules regulators of membrane proteins. SSNMR does not require diffracting crystals possessing long-range order and can be performed on proteins within their native membranes and with freeze-trapping to maintain sample stability. Here, work over the last two decades is described, in which SSNMR methods have been developed to report on interactions of the ATP substrate with the Na,K-ATPase (NKA), an ion-transporting enzyme that maintains cellular potential in all animals. It is shown how a combination of SSNMR measurements on membranous NKA preparations in the frozen and fluid states have provided unique information about the molecular conformation and local environment of ATP in the high-affinity nucleotide site. A combination of chemical shift analysis using density functional theory (DFT) calculations, dipolar coupling measurements using REDOR and measurements of the rates of proton spin diffusion is appraised collectively. The work described herein highlights the methods developed and challenges encountered, which have led to a detailed and unrivalled picture of ATP in its high-affinity binding site. Full article

The transition to sustainable energy systems demands efficient recycling methods for critical raw materials like lithium. In this study, we present a new class of pH- and light-switchable flotation collectors based on isomeric derivatives of the natural product Punicine, termed inverse Punicines. These amphoteric molecules were synthesized via a straightforward four-step route and structurally tuned for hydrophobization by alkylation. Their performance as collectors was evaluated in microflotation experiments of lithium aluminate (LiAlO₂) and silicate matrix minerals such as melilite and calcium silicate. Characterization techniques including ultraviolet-visible (UV-Vis), nuclear magnetic resonance (NMR) and electron spin resonance (ESR) spectroscopy as well as contact angle, zeta potential (ζ potential) and microflotation experiments revealed strong pH- and structure-dependent interactions with mineral surfaces. Notably, N-alkylated inverse Punicine derivatives showed high flotation yields for LiAlO₂ at pH of 11, with a derivative possessing a dodecyl group attached to the nitrogen as collector achieving up to 86% recovery (collector conc. 0.06 mmol/L). Preliminary separation tests showed Li upgrading from 5.27% to 6.95%. Radical formation and light-response behavior were confirmed by ESR and flotation tests under different illumination conditions. These results demonstrate the potential of inverse Punicines as tunable, sustainable flotation reagents for advanced lithium recycling from complex slag systems. Full article

Background: Modern viral vector production needs to consider process intensification for higher yields from smaller production volumes. However, innate antiviral immunity triggered in the producer cell may limit virus replication. While commonly used cell lines (e.g., Vero or E1A-immortalised cells) are already compromised in antiviral pathways, the redundancy of innate signaling complicates host cell optimization by genetic engineering. Small molecules that are hypothesized to target antiviral pathways (Viral Sensitizers, VSEs) added to the culture media offer a versatile alternative to genetic modifications to increase permissiveness and, thus, viral yields across multiple cell lines. Methods: To explore how the yield for a chimeric Zika vaccine candidate (YF-ZIK) could be further be increased in an intensified bioprocess, we used spin tubes or an Ambr15 high-throughput microbioreactor system as scale-down models to optimize the dosing for eight VSEs in three host cell lines (AGE1.CR.pIX, BHK-21, and HEK293-F) based on their tolerability. Results: Addition of VSEs to an already optimized infection process significantly increased infectious titers by up to sevenfold for all three cell lines tested. The development of multi-component VSE formulations using a design of experiments approach allowed further synergistic titer increases in AGE1.CR.pIX cells. Scale-up to 1 L stirred-tank bioreactors and 3D-printed mimics of 200 or 2000 L reactors resulted in up to threefold and eightfold increases, respectively. Conclusions: Addition of single VSEs or combinations thereof allowed a further increase in YF-ZIK titers beyond the yield of an already optimized, highly intensified process. The described approach validates the use of VSEs and can be instructive for optimizing other virus production processes. Full article

Nuclear Magnetic Resonance (NMR) and Magnetic Resonance Imaging (MRI) are powerful techniques that have been employed to analyze foodstuffs comprehensively. These techniques offer in-depth information about the chemical composition, structure, and spatial distribution of components in a variety of food products. Quantitative NMR is widely applied for precise quantification of metabolites, authentication of food products, and monitoring of food quality. Low-field ¹H-NMR relaxometry is an important technique for investigating the most abundant components of intact foodstuffs based on relaxation times and amplitude of the NMR signals. In particular, information on water compartments, diffusion, and movement can be obtained by detecting proton signals because of H₂O in foodstuffs. Saffron adulterations with calendula, safflower, turmeric, sandalwood, and tartrazine have been analyzed using benchtop NMR, an alternative to the high-field NMR approach. The fraudulent addition of Robusta to Arabica coffee was investigated by ¹H-NMR Spectroscopy and the marker of Robusta coffee can be detected in the ¹H-NMR spectrum. MRI images can be a reliable tool for appreciating morphological differences in vegetables and fruits. In kiwifruit, the effects of water loss and the states of water were investigated using MRI. It provides informative images regarding the spin density distribution of water molecules and the relationship between water and cellular tissues. ¹H-NMR spectra of aqueous extract of kiwifruits affected by elephantiasis show a higher number of small oligosaccharides than healthy fruits do. One of the frauds that has been detected in the olive oil sector reflects the addition of hazelnut oils to olive oils. However, using the NMR methodology, it is possible to distinguish the two types of oils, since, in hazelnut oils, linolenic fatty chains and squalene are absent, which is also indicated by the ¹H-NMR spectrum. NMR has been applied to detect milk adulterations, such as bovine milk being spiked with known levels of whey, urea, synthetic urine, and synthetic milk. In particular, T2 relaxation time has been found to be significantly affected by adulteration as it increases with adulterant percentage. The ¹H spectrum of honey samples from two botanical species shows the presence of signals due to the specific markers of two botanical species. NMR generates large datasets due to the complexity of food matrices and, to deal with this, chemometrics (multivariate analysis) can be applied to monitor the changes in the constituents of foodstuffs, assess the self-life, and determine the effects of storage conditions. Multivariate analysis could help in managing and interpreting complex NMR data by reducing dimensionality and identifying patterns. NMR spectroscopy followed by multivariate analysis can be channelized for evaluating the nutritional profile of food products by quantifying vitamins, sugars, fatty acids, amino acids, and other nutrients. In this review, we summarize the importance of NMR spectroscopy in chemical profiling and quality assessment of food products employing magnetic resonance technologies and multivariate statistical analysis. Full article

Bis- and trisphosphines incorporating methylene and aryl spacers readily adsorb on the surface of porous activated carbon (AC). The adsorption can be performed in the absence of solvents, even when the phosphines have high melting points, or from solutions. The diverse phosphines Ph₂PCH₂PPh₂ (dppm), Ph₂P(CH₂)₂PPh₂ (dppe), Ph₂P(CH₂)₃PPh₂ (dppp), Ph₂P(p-C₆H₄)PPh₂ (dppbz), and (Ph₂PCH₂)₃CCH₃ (tdme) were adsorbed in submonolayers on AC. The adsorbed phosphines were studied by ³¹P MAS (magic angle spinning) NMR spectroscopy, and their mobilities on the surface were confirmed by determining the ³¹P T₁ relaxation times. All phosphine groups of each bis- and trisphosphine molecule are in contact with the surface, and the molecules exhibit translational mobility as one unit. All phosphines used here are air-stable. Once a submonolayer is created on the AC surface, oxygen from the air is co-adsorbed and transforms all phosphines quantitatively into phosphine oxides at room temperature. The oxidation proceeds in a consecutive manner with the oxidation of one phosphine group after another until the fully oxidized species are formed. Studies of the kinetics are based on integrating the signals in the solution ³¹P NMR spectra. High temperatures and low surface coverages increase the speed of the oxidation, while light and acid have no impact. The oxidation is fast and complete within one hour for 10% surface coverage at room temperature. In order to study the mechanism and slow down the oxidation, a higher surface coverage of 40% was applied. No unwanted P(V) side products or water adducts were observed. The clean phosphine oxides could be recovered in high yields by washing them off of the AC surface. The oxidation is based on radical activation of O₂ on the AC surface due to delocalized electrons on the AC surface. This is corroborated by the result that AIBN-derived radicals enable the air oxidation of PPh₃ in solution at 65 °C. When the air-stable complex (CO)₂Ni(PPh₃)₂ is applied to the AC surface and exposed to the air, OPPh₃ forms quantitatively. The new surface-assisted air oxidation of phosphines adsorbed on AC renders expensive and hazardous oxidizers obsolete and opens a synthetic pathway to the selective mono-oxidation of bis- and trisphosphines. Full article

Background/Objectives: This research presents a novel analytical method for breast tumor characterization and tissue classification by leveraging intravoxel incoherent motion diffusion-weighted imaging (IVIM-DWI) combined with hyperspectral imaging techniques and deep learning. Traditionally, dynamic contrast-enhanced MRI (DCE-MRI) is employed for breast tumor diagnosis, but it involves gadolinium-based contrast agents, which carry potential health risks. IVIM imaging extends conventional diffusion-weighted imaging (DWI) by explicitly separating the signal decay into components representing true molecular diffusion ($D$) and microcirculation of capillary blood (pseudo-diffusion or $D*$). This separation allows for a more comprehensive, non-invasive assessment of tissue characteristics without the need for contrast agents, thereby offering a safer alternative for breast cancer diagnosis. The primary purpose of this study was to evaluate different methods for breast tumor characterization using IVIM-DWI data treated as hyperspectral image stacks. Dice similarity coefficients and Jaccard indices were specifically used to evaluate the spatial segmentation accuracy of tumor boundaries, confirmed by experienced physicians on dynamic contrast-enhanced MRI (DCE-MRI), emphasizing detailed tumor characterization rather than binary diagnosis of cancer. Methods: The data source for this study consisted of breast MRI scans obtained from 22 patients diagnosed with mass-type breast cancer, resulting in 22 distinct mass tumor cases analyzed. MR images were acquired using a 3T MRI system (Discovery MR750 3.0 Tesla, GE Healthcare, Chicago, IL, USA) with axial IVIM sequences and a bipolar pulsed gradient spin echo sequence. Multiple b-values ranging from 0 to 2500 s/mm² were utilized, specifically thirteen original b-values (0, 15, 30, 45, 60, 100, 200, 400, 600, 1000, 1500, 2000, and 2500 s/mm²), with the last four b-value images replicated once for a total of 17 bands used in the analysis. The methodology involved several steps: acquisition of multi-b-value IVIM-DWI images, image pre-processing, including correction for motion and intensity inhomogeneity, treating the multi-b-value data as hyperspectral image stacks, applying hyperspectral techniques like band expansion, and evaluating three tumor detection methods: kernel-based constrained energy minimization (KCEM), iterative KCEM (I-KCEM), and deep neural networks (DNNs). The comparisons were assessed by evaluating the similarity of the detection results from each method to ground truth tumor areas, which were manually drawn on DCE-MRI images and confirmed by experienced physicians. Similarity was quantitatively measured using the Dice similarity coefficient and the Jaccard index. Additionally, the performance of the detectors was evaluated using 3D-ROC analysis and its derived criteria (AUC_OD, AUC_TD, AUC_BS, AUC_TD−BS, AUC_ODP, AUC_SNPR). Results: The findings objectively demonstrated that the DNN method achieved superior performance in breast tumor detection compared to KCEM and I-KCEM. Specifically, the DNN yielded a Dice similarity coefficient of 86.56% and a Jaccard index of 76.30%, whereas KCEM achieved 78.49% (Dice) and 64.60% (Jaccard), and I-KCEM achieved 78.55% (Dice) and 61.37% (Jaccard). Evaluation using 3D-ROC analysis also indicated that the DNN was the best detector based on metrics like target detection rate and overall effectiveness. The DNN model further exhibited the capability to identify tumor heterogeneity, differentiating high- and low-cellularity regions. Quantitative parameters, including apparent diffusion coefficient ($ADC$), pure diffusion coefficient ($D$), pseudo-diffusion coefficient ($D*$), and perfusion fraction ($PF$), were calculated and analyzed, providing insights into the diffusion characteristics of different breast tissues. Analysis of signal intensity decay curves generated from these parameters further illustrated distinct diffusion patterns and confirmed that high cellularity tumor regions showed greater water molecule confinement compared to low cellularity regions. Conclusions: This study highlights the potential of combining IVIM-DWI, hyperspectral imaging techniques, and deep learning as a robust, safe, and effective non-invasive diagnostic tool for breast cancer, offering a valuable alternative to contrast-enhanced methods by providing detailed information about tissue microstructure and heterogeneity without the need for contrast agents. Full article

We propose a DNA nucleobase sequencing device composed of zigzag graphene nanoribbon electrodes connected with a porphyrin molecule via carbon chains (GEPM). The connecting geometry between the nanoribbons with an even width number and the carbon chains is laterally symmetric to filter out electrons of specific modes. Various properties of the GEPM and of the GEPM + nucleobase systems, such as interaction energies, charge density differences, spin-differential electronic densities, and electric currents, are investigated using the density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The results show that the GEPM device holds promise for DNA sequencing with the measurement of the electric signals through it. The four nucleobases—adenine (A), cytosine (C), guanine (G), and thymine (T)—can be efficiently distinguished based on the conductance and current sensitivity when they are located on the porphyrin molecule of the GEPM device. The symmetry of the connecting geometry between the carbon chains and the nanoribbons selects Bloch states with specific symmetry to pass through the device and results in broad transmission valleys or gaps. In addition, the edge magnetism of graphene nanoribbons can further manipulate the transmission and then the sequencing effects. The device exhibits extremely high conductance sensitivity in the parallel magnetic configuration. This study explores the possible advantage of this technology compared with conventional nanopore sequencing devices and potentially expands the variety of available sequencing structures. Full article

Surface-enhanced Raman scattering (SERS) spectroscopy is an ultra-sensitive analytical method with the powerful signal-molecule detection capability. Coupling with the polydimethylsiloxane (PDMS) material, SERS can be enabled on a polymeric substrate for fast-developing bio-compatible sensing applications. However, due to PDMS’s high viscosity, conventional PDMS-SERS substrates are typically thick and stiff, limiting their freedom for engineering flexible micro/nano functioning devices. To address this issue, we propose to adopt a low viscosity decamethylcyclopentasiloxane (D5) solvent as a diluent solution. Via controlling the mixture ratio of D5 and PDMS and the spin-coating speed for deposition, this method resulted in a film of a well-defined thickness from sub-millimeter down to a 100 nm scale. Furthermore, thanks to the unsaturated Si-H chemical bonds in the PDMS curing agent, the PDMS film could effectively reduce the $A{g}^{+}$ ions to Ag nanoparticles (NPs) directly bonding onto the substrate surface uniformly. Via adjusting the size and density of the AgNPs through reaction temperature and time, strong SERS was achieved and verified using R6G with the detection limit down to 0.1 ppm, attributed to the AgNPs’ plasmonic enhancement effect. Full article

We investigated Im-3m H₃S at 200 GPa, a pressure regime where crystalline H₃S is widely considered to be a superconductor. Simulated circularly polarized 10 femtosecond (fs) laser pulses were applied and we quantified the effects on the electron dynamics both during the application of the ultra-fast laser pulse and 5.0 fs after the pulse was switched off. In addition, the carrier-envelope phase (CEP) angle ϕ, which quantifies the relationship between the time-varying direction of electric (E)-field and the amplitude envelope, is employed to control the time evolution of the wavefunction ψ(r). This is undertaken for the first application of Next Generation Quantum Theory of Atoms in Molecules (NG-QTAIM) to the solid state. Ultra-fast phenomena related to superconductivity are discovered in the form of a geometric Berry phase angle associated with the H--H bonding in addition to very high values of the chirality–helicity function that correspond to values normally found in chiral molecules. Future applications are discussed, including chiral spin selective phenomena in addition to high-temperature superconductivity and organic superconductors where phonons do not play a significant role. Full article