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The first-principles quantum chemical computations often scale as Nk (N = basis sets; k = 1–4 for linear scaling, Hartree–Fock or density functional theory methods), which makes the development of accurate pseudopotentials and efficient basis sets necessary ingredients in modeling of heavy elements such as lanthanides and actinides. Recently, we have developed 4f-in-core norm-conserving pseudopotentials and associated basis sets for the trivalent lanthanides [Lu et al., J. Chem. Theory Comput. 19, 82–96 (2023)]. In the present paper, we present a unified approach to optimize high-quality Gaussian basis sets for modeling and simulations of condensed-phase systems. The newly generated basis sets not only capture the low total energy and fairly reasonable condition number of overlap matrix of lanthanide-containing systems, but also exhibit good transferability and reproducibility. These advantages ensure the accuracy of the basis sets while avoiding linear dependency concern of atom-centered basis sets. The performance of the basis sets is further illustrated in lanthanide molecular and condensed-phase systems by using Gaussian-plane wave density functional approach of CP2K. These new basis sets can be of particular interest to model structurally complicated lanthanide molecules, clusters, solutions, and solid systems. [ABSTRACT FROM AUTHOR]

The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead of incorporating NQEs in complex systems is sizable, particularly at low temperatures. In this work, we leverage deep learning and multiscale coarse-graining techniques to mitigate the computational burden of path integral molecular dynamics (PIMD). In particular, we employ a machine-learned potential to accurately represent corrections to classical potentials, thereby significantly reducing the computational cost of simulating NQEs. We validate our approach using four distinct systems: Morse potential, Zundel cation, single water molecule, and bulk water. Our framework allows us to accurately compute position-dependent static properties, as demonstrated by the excellent agreement obtained between the machine-learned potential and computationally intensive PIMD calculations, even in the presence of strong NQEs. This approach opens the way to the development of transferable machine-learned potentials capable of accurately reproducing NQEs in a wide range of molecular systems. [ABSTRACT FROM AUTHOR]

The inverse Kohn–Sham (inv-KS) density-functional theory for the electron density of the Hartree–Fock (HF) wave function was revisited within the context of the optimized effective potential (HF-OEP). First, we clarify the relationship between the inv-KS and the HF-OEP within the framework of the potential-functional theory. The similarities and the differences of the approaches are then discussed on the basis of their methodological details, which motivates comparisons of the wave function provided by each method. Next, the real-space grid implementations of the inv-KS and the HF-OEP are addressed for the comparisons. The total HF energies E HF [ { φ i inv-KS } ] for the wave functions φ i inv-KS on the effective potentials optimized by the inv-KS are computed for a set of small molecules. It is found that the mean absolute deviation (MAD) of E HF [ { φ i inv-KS } ] from the HF energy is clearly smaller than the MAD of E HF [ { φ i OEP } ] , demonstrating that the inv-KS is advantageous in constructing the detailed structure of the exchange potential υx as compared with the HF-OEP. The inv-KS method is also applied to an ortho-benzyne radical known as a strongly correlated polyatomic molecule. It is revealed that the spin populations on the atomic sites computed by the UHF calculation can be faithfully reproduced by the wave functions on the inv-KS potential. [ABSTRACT FROM AUTHOR]

Electronic properties of twisted bilayer graphene-like materials can be modified substantially by manipulating twist angles, allowing for many exotic correlated phenomena. However, typical moiré flatbands holding these phenomena only appear with specific small twist angles. Here, we report a class of pressure-tuned superflat bands and localized electronic states over a wide range of twist angles, beyond the physics of twisted bilayer graphene near the Fermi energy. Under the slowly varying lattice distortion approximation, localized electronic states deterministically emerge in isolation at the edge of bulk spectra and are spatially centered around the AA stacked region, governed by macroscopic effective potential wells of moiré superlattices. Moreover, as macroscopic effects, pressure-tuned superflat bands and localized electronic states exhibit excellent stability against small perturbations. Our results suggest that applying pressure in generic twisted bilayer graphene-like materials may evoke widespread electronic correlations, providing opportunities for exploring electronic interactions and superconductivity. [ABSTRACT FROM AUTHOR]

The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism. [ABSTRACT FROM AUTHOR]

Gap opening remains elusive in copper chalcogenides (Cu2X, X = S, Se, and Te), not least because Hubbard + U, hybrid functional, and GW methods have also failed. In this work, we elucidate that their failure originates from a severe underestimation of the 4s–3d orbital splitting of the Cu atom, which leads to a band-order inversion in the presence of an anionic crystal field. As a result, the Fermi energy is pinned due to symmetry, yielding an invariant zero gap. Utilizing the hybrid pseudopotentials to correct the underestimation on the atomic side opens up gaps of experimental magnitude in Cu2X, suggesting their predominantly electronic nature. Our work not only clarifies the debate about the Cu2X gap but also provides a way to identify which of the different methods really captures the physical essence and which is the result of error cancellation. [ABSTRACT FROM AUTHOR]

We calculate thermodynamic and structural quantities of a fluid of hard spheres of diameter σ in a quasi-one-dimensional pore with accessible pore width W smaller than σ by applying a perturbative method worked out earlier for a confined fluid in a slit pore [Franosch et al. Phys. Rev. Lett. 109, 240601 (2012)]. In a first step, we prove that the thermodynamic and a certain class of structural quantities of the hard-sphere fluid in the pore can be obtained from a purely one-dimensional fluid of rods of length σ with a central hard core of size σ W = σ 2 − W 2 and a soft part at both ends of length (σ − σW)/2. These rods interact via effective k-body potentials v eff (k) (k ≥ 2). The two- and the three-body potential will be calculated explicitly. In a second step, the free energy of this effective one-dimensional fluid is calculated up to leading order in (W/σ)2. Explicit results for, e.g., the perpendicular pressure, surface tension, and the density profile as a function of density, temperature, and pore width are presented and partly compared with results from Monte-Carlo simulations and standard virial expansions. Despite the perturbative character of our approach, it encompasses the singularity of the thermodynamic quantities at the jamming transition point. [ABSTRACT FROM AUTHOR]

The rapid development of deep learning techniques has driven the emergence of a neural network-based variational Monte Carlo (VMC) method (referred to as FermiNet), which has manifested high accuracy and strong predictive power in the electronic structure calculations of atoms, molecules, and some periodic systems. Recently, the implementation of the effective core potential (ECP) scheme has further facilitated more efficient calculations in practice. However, there is still a lack of comprehensive assessments of the ECP's performance under the FermiNet. In this work, we set sail to fill this gap by conducting extensive tests on the first two row elements regarding their atomic, spectral, and molecular properties. Our major finding is that, in general, the qualities of ECPs have been correctly reflected under FermiNet. Two recently built ECP tables, namely, correlation consistent ECP (ccECP) and energy consistent correlated electron pseudopotential (eCEPP), seem to prevail in terms of overall performance. In particular, ccECP performs slightly better on spectral precision and covers more elements, while eCEPP is more systematically built from both shape and energy consistency and better treats the core polarization. On the other hand, the high accuracy of the all-electron calculations is hindered by the absence of relativistic effects as well as the numerical instabilities in some heavier elements. Finally, with further in-depth discussions, we generate possible directions for developing and improving FermiNet in the near future. [ABSTRACT FROM AUTHOR]

Coarse-grained (CG) models informed from molecular dynamics simulations provide a way to represent the structure of an underlying all-atom (AA) model by deriving an effective interaction potential. However, this leads to a speed-up in dynamics due to the lost friction, which is especially pronounced in CG implicit solvent models. Applying a thermostat based on the Langevin equation (LE) provides a way to represent the long-time dynamics of CG particles by reintroducing friction to the system. To improve the representability of CG models of heterogeneous molecular mixtures and their transferability over the mixture compositions, we parameterize an LE thermostat in which the friction coefficient depends on the local particle density (LD). The thermostat friction was iteratively optimized with a Markovian variant of the recently introduced Iterative Optimization of Memory Kernels (IOMK) method. We simulated tert-butanol/water mixtures over a range of compositions, which show a distinct clustering behavior. Our model with LD-dependent friction reproduces the AA diffusion coefficients well over the full range of mixtures and is, therefore, transferable with respect to dynamics. [ABSTRACT FROM AUTHOR]

We develop a theory to calculate structural correlations and thermodynamic properties of a fluid confined in a random porous solid medium (matrix). We used density functional formalism to derive an annealed averaged expression for the density profile and excess free energy of fluid arising due to random fields of a particular realization of the matrix. After performing the second average over the quenched-disordered variables, the excess free energy is organized to give one- and two-body potentials for fluid particles. The average over disorder reduces the system to an effective one-component system of fluid in which particles feel one-body (external) potential and interact via effective pair potential. The effective pair potential is a sum of the bare (the one in the pure fluid) and the matrix-induced potential. The resulting partition function involves only fluid variables. Equations are derived for fluid–fluid and fluid–matrix correlation functions and for free energy, pressure, and chemical potential of the fluid. The theory is applied to a model system of hard spheres and results for the effective pair potential, correlation functions, and thermodynamic properties are reported. The effective pair potential is found to be attractive at the contact and develops a repulsive peak before decaying to zero. Results for pair correlation function and structure factor are compared with simulation results for several fluid densities at two matrix densities. In all the cases, a very good agreement has been found. [ABSTRACT FROM AUTHOR]

The motion of a particle along a channel of finite width is known to be affected by either the presence of energy barriers or changes in the bias forces along the channel direction. By using the lateral equilibrium hypothesis, we have successfully derived the effective diffusion coefficient for soft-walled channels, and the diffusion is found to be influenced by the curvature profile of the potential. A typical phenomenon of diffusion enhancement is observed under the appropriate parameter conditions. We first discovered an anomalous phenomenon of quasi-periodic enhancement of oscillations, which cannot be captured by the one-dimensional effective potential, under the combination of sub-Ohmic damping with two-dimensional restricted channels. We innovatively develop the effective potential and the formation mechanism of velocity variance under super-Ohmic and ballistic damping, and meanwhile, ergodicity is of concern. The theoretical framework of a ballistic system can be reinterpreted through the folding acceleration theory. This comprehensive analysis significantly enhances our understanding of diffusion processes in constrained geometries. [ABSTRACT FROM AUTHOR]

Hafnia (HfO2) is a potential candidate for the high-k gate dielectrics in next-generation high-power electronics. Its thermal transport properties, which determine the performance of these related high-power electronics, are critical while rarely investigated. Here, the thermal transport properties of HfO2 in a wide temperature range of 300–2000 K with a phase transition between monoclinic and tetragonal phases at ∼1765 K, are systematically studied based on the temperature-dependent effective potential landscapes with both propagating and coherence thermal transport considered. It is found that the cage-like structure of monoclinic HfO2 results in the avoid crossing in the phonon band structures, which increases the three-phonon scattering largely. Some phonon modes with significant scattering matrix can have relatively larger 3ph and 4ph scattering rates in tetragonal HfO2. Consequently, the thermal conductivity of HfO2 is only 11.95–1.72 W/mK at 300–2000 K. Our results further show that propagating phonon channels dominate the thermal transport in HfO2 and contribute at least 70% to the total thermal conductivity. The rest of the thermal conductivity of HfO2 results from the coherence thermal transport channels, which is caused by the overlap of phonons. Four-phonon scatterings are found to be significant for the thermal transport in tetragonal HfO2, which can result in a thermal conductivity reduction of ∼50%. Our results here advance the understanding of the thermal transport in HfO2, which may benefit the performance optimization of HfO2-related electronics. [ABSTRACT FROM AUTHOR]

Using the Full Potential Linear Augmented Plane Wave and the pseudo-potential method based on the Density Functional Theory, we investigate the physical properties of two-dimensional (2D) boron nitride, carbon nitride, and boron carbide as well as their ternary system boron carbon nitride (BCN). The structural and optoelectronic properties are determined and discussed in detail with available theoretical and experimental results. We show that the studied physical properties are influenced and tunable by atom concentration. A high concentration of nitrogen (> 50%) disturbs the honeycomb structure of binary and ternary alloys. Additionally, the optoelectronic properties are very sensitive to the amount of boron and nitrogen atoms. The zero bandgap is only conserved for B3C12N3 and B6C6N6 ternary systems. A large bandgap was observed for B9N9 (∼3.9 eV) and a moderate one for B6N12 and B3N15 (∼2 eV). The coexistence of boron, carbon, and nitrogen atoms with different concentrations has important optical properties as they can absorb light in all spectra. However, they have more active absorption in the ultraviolet than visible regions. It is more interesting to use ternary BCN than binary or pristine alloys with tunable optoelectric properties, by varying the nitrogen content in nanodevices. [ABSTRACT FROM AUTHOR]

We construct correlation-consistent effective core potentials (ccECPs) for a selected set of heavy atoms and f elements that are currently of significant interest in materials and chemical applications, including Y, Zr, Nb, Rh, Ta, Re, Pt, Gd, and Tb. As is customary, ccECPs consist of spin–orbit (SO) averaged relativistic effective potential (AREP) and effective SO terms. For the AREP part, our constructions are carried out within a relativistic coupled-cluster framework while also taking into account objective function one-particle characteristics for improved convergence in optimizations. The transferability is adjusted using binding curves of hydride and oxide molecules. We address the difficulties encountered with f elements, such as the presence of large cores and multiple near-degeneracies of excited levels. For these elements, we construct ccECPs with core–valence partitioning that includes 4f subshell in the valence space. The developed ccECPs achieve an excellent balance between accuracy, size of the valence space, and transferability and are also suitable to be used in plane wave codes with reasonable energy cutoffs. [ABSTRACT FROM AUTHOR]

We propose exchanging the energy functionals in ground-state density-functional theory with physically equivalent exact force expressions as a new promising route toward approximations to the exchange–correlation potential and energy. In analogy to the usual energy-based procedure, we split the force difference between the interacting and auxiliary Kohn–Sham system into a Hartree, an exchange, and a correlation force. The corresponding scalar potential is obtained by solving a Poisson equation, while an additional transverse part of the force yields a vector potential. These vector potentials obey an exact constraint between the exchange and correlation contribution and can further be related to the atomic shell structure. Numerically, the force-based local-exchange potential and the corresponding exchange energy compare well with the numerically more involved optimized effective potential method. Overall, the force-based method has several benefits when compared to the usual energy-based approach and opens a route toward numerically inexpensive nonlocal and (in the time-dependent case) nonadiabatic approximations. [ABSTRACT FROM AUTHOR]

Pseudopotentials (PP) are extensively used in electronic structure calculations, particularly for molecules containing heavy elements. Parameters in PPs are mainly determined from ab initio results, and errors of such PPs in density functional theory (DFT) calculations have been studied previously. However, PP errors on results with spin–orbit coupling and those in time-dependent DFT (TDDFT) calculations have not been reported previously. In this work, we investigate the error of the small-core energy-consistent Stuttgart/Koln pseudopotentials in DFT and TDDFT calculations with and without spin–orbit coupling. Ground state bond lengths, harmonic frequencies, dissociation energies, and vertical excitation energies for a series of closed-shell diatomic heavy and superheavy p-block molecules are calculated using several popular exchange-correlation functionals. PP errors are estimated by comparing with results using the all-electron Dirac–Coulomb (-Gaunt) Hamiltonian. Our results show that the difference between ground state properties and most excitation energies in scalar-relativistic calculations with the PP and those of all-electron calculations is quite small. This difference becomes somewhat larger when spin–orbit coupling (SOC) is present, especially for properties that are affected by SOC to some extent. In addition, the errors of the PPs are insensitive to the employed exchange-correlation functionals in most cases. Our results indicate that reasonable DFT and TDDFT results can be obtained using the small-core energy-consistent Stuttgart/Koln pseudopotentials for heavy and super-heavy p-block molecules. [ABSTRACT FROM AUTHOR]

Alkali halides are known to exhibit interface electronic states (IES) when deposited on metal surfaces with ultra-thin coverage. Here, we examine the IES formed by sub-monolayer RbI growth on Ag(111), which exhibits spatial variations in electronic structure in surprising contrast to the results previously obtained for other alkali halides. We find that this spatially dependent behavior can be qualitatively modeled by using a two-dimensional cosine potential commensurate with the moiré superstructure, where the IES is constructed from the well-known analytical solutions to the Mathieu equation. Our results indicate this potential is more corrugated than for similar potentials reported for other alkali halides, a result of substrate–adlayer charge transfer interactions that are stronger for RbI. This two-dimensional effective potential leads to anisotropy in the effective electron mass, in surprising contrast to previous results for other alkali halides, which report a single isotropic mass. [ABSTRACT FROM AUTHOR]

Simulations of anharmonic vibrational motion rely on computationally expedient representations of the governing potential energy surface. The n-mode representation (n-MR)—effectively a many-body expansion in the space of molecular vibrations—is a general and efficient approach that is often used for this purpose in vibrational self-consistent field (VSCF) calculations and correlated analogues thereof. In the present analysis, a lack of convergence in many VSCF calculations is shown to originate from negative and unbound potentials at truncated orders of the n-MR expansion. For cases of strong anharmonic coupling between modes, the n-MR can both dip below the true global minimum of the potential surface and lead to effective single-mode potentials in VSCF that do not correspond to bound vibrational problems, even for bound total potentials. The present analysis serves mainly as a pathology report of this issue. Furthermore, this insight into the origin of VSCF non-convergence provides a simple, albeit ad hoc, route to correct the problem by "painting in" the full representation of groups of modes that exhibit these negative potentials at little additional computational cost. Somewhat surprisingly, this approach also reasonably approximates the results of the next-higher n-MR order and identifies groups of modes with particularly strong coupling. The method is shown to identify and correct problematic triples of modes—and restore SCF convergence—in two-mode representations of challenging test systems, including the water dimer and trimer, as well as protonated tropine. [ABSTRACT FROM AUTHOR]

Connecting management research to policy is a focal route through which management research can contribute to meaningful and sustainable social change. Yet, management researchers often fail to make this connection. The present article discusses management research's potential to inform effective policy and social change, and provides a roadmap for how to realize that potential. Our perspective is rooted in the effective altruism philosophy, which argues that people should use evidence and careful reasoning to figure out how to use their scarce resources (i.e., time and money) to do the most good. We hope that this article can help spark discussion and meaningful change within management research so that we, as individual scholars and as a field, can make a bigger and better impact. [ABSTRACT FROM AUTHOR]

Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseudo-Hamiltonians, for transition metals ranging from Cr to Zn. We have modified a procedure published by some of us in Bennett et al. [J. Chem. Theory Comput. 18, 828 (2022)]. We carefully optimized our pseudo-Hamiltonians and achieved transferability errors comparable to the best semilocal pseudopotentials used with DMC but without incurring in locality errors. Our pseudo-Hamiltonian set (named OPH23) bears the potential to significantly improve the accuracy of many-body-first-principles calculations in fundamental science research of complex materials involving transition metals. [ABSTRACT FROM AUTHOR]

A recently initiated variant of density functional theory utilizes a set of spherically symmetric densities instead of the density. The exact functionals are unknown in the new theory akin to the standard density functional theory. In order to test approximate functionals exactly solvable models are introduced. A harmonic molecular ion, the analogue to the hydrogen molecule ion and a harmonic two-electron molecule showing analogy to the hydrogen molecule are proposed. It has been found that the wave function and the density can be given analytically. The exact spherical densities and the effective potentials of the Euler equations also have analytical form. It has been shown that the models can be easily extended to several "nuclei." [ABSTRACT FROM AUTHOR]

We aim to improve upon the variational Monte Carlo (VMC) approach for excitations replacing the Jastrow factor by an auxiliary bosonic (AB) ground state and multiplying it by a fermionic component factor. The instantaneous change in imaginary time of an arbitrary excitation in the original interacting fermionic system is obtained by measuring observables via the ground-state distribution of walkers of an AB system that is subject to an auxiliary effective potential. The effective potential is used to (i) drive the AB system's ground-state configuration space toward the configuration space of the excitations of the original fermionic system and (ii) subtract from a diffusion Monte Carlo (DMC) calculation contributions that can be included in conventional approximations, such as mean-field and configuration interaction (CI) methods. In this novel approach, the AB ground state is treated statistically in DMC, whereas the fermionic component of the original system is expanded in a basis. The excitation energies of the fermionic eigenstates are obtained by sampling a fermion–boson coupling term on the AB ground state. We show that this approach can take advantage of and correct for approximate eigenstates obtained via mean-field calculations or truncated interactions. We demonstrate that the AB ground-state factor incorporates the correlations missed by standard Jastrow factors, further reducing basis truncation errors. Relevant parts of the theory have been tested in soluble model systems and exhibit excellent agreement with exact analytical data and CI and VMC approaches. In particular, for limited basis set expansions and sufficient statistics, AB approaches outperform CI and VMC in terms of basis size for the same systems. The implementation of this method in current codes, despite being demanding, will be facilitated by reusing procedures already developed for calculating ground-state properties with DMC and excitations with VMC. [ABSTRACT FROM AUTHOR]

The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests interesting properties that can be ascribed to nontrivial topological features of particle transport (e.g., Thouless' pumps). In the adiabatic regime, the charge distribution and the dynamics of these dissolved electrons are uniquely determined by the nuclear configuration. Yet, their localization into effective potential wells and their diffusivity are dictated by how the self-interaction is modeled. In this article, we investigate the role of self-interaction in the description of the localization and transport properties of dissolved electrons in non-stoichiometric molten salts. Although the account for the exact (Fock) exchange strongly localizes the dissolved electrons, decreasing their tunneling probability and diffusivity, we show that the dynamics of the ions and of the dissolved electrons are largely uncorrelated, irrespective of the degree to which the electron self-interaction is treated and in accordance with topological arguments. [ABSTRACT FROM AUTHOR]

To unravel the structural, energetic stability, electronic, optical, excitonic, vibrational, and thermodynamic properties of monoclinic 1A'-OsO 2 monolayer, we employed the first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) and the HSE06 hybrid functional, considering the norm-conserved pseudopotentials, and a combination of a tight binding plus BSE (TB+BSE) approach for the analysis of optical and excitonic properties at IPA and BSE levels. Our simulations demonstrate that the 1A'-OsO 2 monolayer is a structurally and energetically stable semiconductor, and gives us a direct bandgap value, E(Γ → Γ), of 0.304, 0.254, and 1.119 eV, which were obtained through GGA-PBE, GGA-PBE+SOC, and HSE06-level of calculation, respectively. From the excitonic and optical properties, we observe that this system shows a large exciton binding energy of around 0.3 eV for the indirect ground state exciton, displaying an optical bandgap of 0.78 eV. We also show the use of light polarization as a mechanism to control the refractive index. The phonon dispersion and the infrared (IR) and Raman spectra were obtained, with its main peaks being assigned. Lastly, through thermodynamic potentials calculations, the Free energy (F) indicates that the synthesis of the 1A'-OsO 2 monolayer would be spontaneous even at low temperatures. All theses properties demonstrate that the 1A'-OsO 2 monolayer has potential applications in optoelectronic and thermal devices at the nanoscale. [ABSTRACT FROM AUTHOR]

The pseudopotentials and dispersion potentials are applied to a theoretical study of the hyperfine splitting frequencies of the ground-state paramagnetic hydrogen (H) and alkali-metal (Li, Na, K, Rb, and Cs) atoms in noble gases (He, Ne, Ar, Kr, and Xe). Using classical turning points for statistical averages, we find that numerical calculations based on second-order perturbation theory fit the measured frequency shifts well over a wide temperature range. The characteristic energy, pseudopotential height, and electric-dipole polarizability allow us to consistently determine the van der Waals radii and electron scattering lengths of noble-gas atoms. This study shows that the hyperfine splitting frequency of alkali-metal atoms is a good measure for investigating colliding partners. [ABSTRACT FROM AUTHOR]

The optical properties of TiO2 are changed while doped with impurity atoms. This paper made a systematical calculation of the bandgap, the density-of-states (DOS), the optical properties for pure TiO2, and Bi-doped anatase TiO2 according to the first-principles plane wave ultrasoft pseudopotential method which is primarily based on the density functional theory (DFT). The calculation results exhibit that the bandgap decreased after doping, and the impurity energy level is produced into the bandgap of Bi-doped TiO2, which makes red-shift for the absorption band edge of Bi-doped TiO2 and the absorption is enhanced more in the visible light range. [ABSTRACT FROM AUTHOR]

The optical properties of TiO2 are changed while doped with impurity atoms. This paper made a systematical calculation of the bandgap, the density-of-states (DOS), the optical properties for pure TiO2, and Bi-doped anatase TiO2 according to the first-principles plane wave ultrasoft pseudopotential method which is primarily based on the density functional theory (DFT). The calculation results exhibit that the bandgap decreased after doping, and the impurity energy level is produced into the bandgap of Bi-doped TiO2, which makes red-shift for the absorption band edge of Bi-doped TiO2 and the absorption is enhanced more in the visible light range. [ABSTRACT FROM AUTHOR]

Developing cost-efficient catalysts with high efficiency for water splitting has been considered as large challenge. Herein, the bulk high entropy alloys (HEAs) are fabricated through the vacuum induction melting, which could be beneficial to solving the above issues. At the same time, it also enhances the electrocatalysts activity and stability. The alloy composition is discovered to be crucial in the both hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) activity enhancements with the CoCrFeNiAlMo bulk HEA catalyst combination providing the exceptional catalytic activities. Forming the CoCrFeNiAlMo bulk HEA catalyst also significantly promotes the electrocatalytic cycling stabilities. Hence, the CoCrFeNiAlMo bulk HEA catalyst displays a small overpotential (261 mV @ 50 mA cm−2) and a corresponding Tafel slope (48.66 mV dec−1) for the OER in a 1.0 M KOH electrolyte. For HER, CoCrFeNiAlMo bulk HEA catalyst also possess a relatively small overpotential. Furthermore, it exhibits a relatively small cell voltage of 1.83 V at 50 mA cm−2 and superior durable for 14 h. This study presents a universal pathway for preparing sustainable high efficiency electrocatalysts, it demonstrates that the bulk HEAs have the potential to be effective catalysts in alkaline environments. [Display omitted] • Cost-effective bulk HEAs electrocatalysts are fabricated. • CoCrFeNiAlMo catalyst shows a low overpotential for OER. • Multicomponent property of the HEAs promotes catalytic activities. [ABSTRACT FROM AUTHOR]

Using chemical-based ethylene scavengers for climacteric fruits and vegetable preservation and shelf-life extension has adverse effects on human health and the environment. Technology research has gained popularity using sustainable and non-toxic materials to overcome traditional ethylene removal and freshness maintenance challenges. Clay, a naturally occurring mineral with high availability, low cost, and unique functional properties, has been investigated over the years. It has shown potential as an effective and safe candidate for fresh produce preservation due to its non-toxicity and ethylene adsorption capacity. Recently, clay-based or clay-modified ethylene scavengers have drawn attention due to their high specific surface area, ease of modification, and efficiency as an active packaging material. The review paper aims to highlight the key details of clay-based ethylene scavengers, illustrating its mechanism of ethylene removal, classification of clay, a factor that regulates ethylene removal capacity, and the form and application of clay used for fresh produce preservation. The review also addresses the legal and regulatory aspects, challenges, and future directions of clay-based ethylene scavengers. Clay-based films, sachets, pads, and pellet covers have been used for ethylene control and show promising approaches for sustainable food packaging. Clay-specific surface area, pore volume, storage temperature, and humidity significantly affect the ethylene removal capacity. The review is significant for promoting the development and expanding the industrial application of clay-based ethylene scavengers for fresh produce packaging. [ABSTRACT FROM AUTHOR]

In the contemporary digital era, the extensive integration of information and communication technologies (ICT) has significantly changed offline activities, including communication, shopping, and media consumption. This integration has been accelerated by the COVID‐19 pandemic, leading to increased reliance on ICT for work, education, socializing, and accessing essential services. Consequently, there is growing concern about the impact of ICT on well‐being, particularly regarding psychological and financial health, as well as the association with psychiatric disorders. This study is aimed at exploring the psychometric properties of two scales adapted for the Brazilian context: the Digital Life Balance (DLB) scale and the Need for Online Social Feedback (NfOSF) scale. These scales measure individuals' perceived balance between online and offline activities and their need for social validation online, respectively. Using a sample of 220 Brazilian individuals (50.9% female, 43.6% male, mean age = 34.96 years, SD = 11.32), we conducted confirmatory factor analysis (CFA) to assess the scales' factor structures and test the reliability and validity of the two measures. The results demonstrated good fit indices and reliable internal consistency for both scales. Additionally, metric invariance between Brazilian and Italian samples was established, supporting cross‐cultural applicability. External validity was examined through correlations with time spent on social media and the perceived importance of followers. Findings indicate that higher DLB is associated with less time spent online, while greater NfOSF correlates with higher importance placed on social media followers. These insights highlight the importance of understanding digital balance and the role of social feedback in ICT use, contributing to the effective screening of potential dysfunctional ICT use in Brazil. As a result of this study, validated Brazilian versions of the NfOSF and DLB scales were successfully obtained, offering valuable tools for assessing DLB and the NfOSF in the Brazilian context. [ABSTRACT FROM AUTHOR]

The food industry has incurred substantial losses from contamination by Pseudomonas fluorescens, emphasizing the critical importance of implementing effective control strategies. Phages are potential sterilizers due to their specific killing abilities and the difficulty bacteria face in developing resistance. However, a significant barrier to their development is the lack of diversity among phage types. In this study, we characterized a novel lytic P. fluorescens phage, named vB_PF_Y1-MI. Phage vB_PF_Y1-MI displayed a latent period of nearly 10 min and a high burst size of 1493 PFU/cell. This phage showed good activity over a wide range of temperature (up to 70 °C) and pH (3–12). The genome of phage vB_PF_Y1-MI spans 93,233 bp with a GC content of 45%. It encompasses 174 open-reading frames and 19 tRNA genes, while no lysogeny or virulence-associated genes were detected. Phylogenetic analysis positions it as a novel unassigned evolutionary lineage within the Caudoviricetes class among related dsDNA phages. Our study provides foundational insights into vB_PF_Y1-MI and emphasizes its potential as an effective biological control agent against P. fluorescens. This research offers crucial theoretical groundwork and technical support for subsequent efforts in preventing and controlling P. fluorescens contamination. [ABSTRACT FROM AUTHOR]

Hexavalent chromium (Cr(VI)) pollution poses significant health and ecological risks warranting cost-effective remediation. This study investigated the efficacy of zinc oxide nanoparticles (nZnO) and Miscanthus lutarioriparius synergism for Cr(VI) immobilization and stabilization. nZnO characterized by XRD, SEM-EDS and DLS was amended to 3 mg kg−1 Cr(VI) spiked soil pots at 0.5 % and 1 %. M. lutarioriparius seedlings were then transplanted and grown for 3 months. Results showed increase in residual soil Cr(III) from negligible to 68.9 % upon 1 % nZnO indicating reduction of Cr(VI). Maximum decline of 76.3 % in total Cr(VI) confirmed immobilization. Batch adsorption experiments revealed rising Cr(VI) removal from 61.3 % to 83.7 % by increase in nZnO dose from 0.2 to 1 g L−1. M. lutarioriparius demonstrated hyperaccumulator ability uptaking 208.3 and 156.8 mg kg−1 Cr in roots and shoots respectively. Restricted root-shoot translocation factor of 0.79 aided suitability for phytostabilization. The plant-nZnO synergy enhanced remediation efficiency as confirmed by tolerance index restoration from 38.6 % to 100 %. Increased growth performance reflected mitigation of toxicity by restricted bioavailability. Overall, the nanoremediation strategy displayed high potential for effective in situ stabilization of Cr(VI) contamination combining favorable properties of nZnO and plant tolerance mechanisms. [ABSTRACT FROM AUTHOR]

The RASopathies, collectively, are a spectrum of genetic syndromes caused by mutations in genes involved in the RAS/mitogen-activated protein kinase (MAPK) pathway, including but not limited to PTPN11, NRAS, KRAS, HRAS, BRAF, and MAP2K1. Recognized RASopathy conditions include neurofibromatosis type 1 (NF1), Noonan syndrome, capillary malformation-arteriovenous malformation syndrome, Costello syndrome, cardiofacio-cutaneous (CFC) syndrome, LEOPARD syndrome and Legius syndrome. The RASopathies often display overlapping clinical features, presumably owing to common RAS-MAPK signaling pathway activation driving dysregulated cell proliferation. Epidermal nevus syndromes (ENS) are described as the presence of epidermal nevi, in individuals also affected by extra-cutaneous organ system involvement, and there is recent recognition of mosaic RAS mutations as molecular drivers of ENS. Currently, no curative treatments exist for RASopathy driven conditions, but rather symptom-directed management is the currently accepted standard. Here, we detail a unique case of a child exhibiting diffuse spinal nerve root hypertrophy in the context of epidermal nevus syndrome driven by molecularly confirmed KRAS G12D mosaicism, treated with the MEK 1/2 inhibitor selumetinib. Herein, we report the response of this patient to targeted therapy of more than two years' duration, including stabilization of multilevel nerve root hypertrophy as well as significant improvement in epidermal nevi. While the effectiveness of MEK inhibitors such as selumetinib is established in NF1-associated inoperable plexiform neurofibromas, their use in managing hyperactive KRAS-driven epidermal nevi and hypertrophic neuropathy remains unproven, and this case, to our knowledge, is the first such case to be reported. Shared molecular dysregulation and overlapping clinical features between these conditions suggest potential for effective therapeutic application of MEK directed therapy to address a range of conditions resulting from germline and/or mosaic expression of aberrantly regulated RAS signaling. [ABSTRACT FROM AUTHOR]

In this paper, we address a theoretical investigation of the gravitational lensing phenomenon within the space-time framework of a holonomy-corrected spherically symmetric black hole (BH), incorporating both ordinary and phantom global monopoles. Our focus lies on the analysis of null geodesics within this BH background, examining the influence of ordinary and phantom global monopoles on the effective potential of null geodesics of the system. Afterwards, we derive analytical expressions for the deflection angle of photon light, considering weak field limit. The obtain expressions are presented up to the second order of the Loop Quantum Gravity parameter, enabling a thorough examination of the impact of ordinary and phantom global monopoles on the deflection angle. [ABSTRACT FROM AUTHOR]

In this article we confront a class of f (Q) gravity models with observational data of galaxy–galaxy lensing. Specifically, we consider f (Q) gravity models containing a small quadratic correction when compared with general relativity (GR), and quantify this correction by a model parameter, α. To derive the observational constraints, we start by extracting spherically symmetric solutions, which correspond to deviations from the Schwarzschild solution that depends on the model parameters in a twofold way, i.e., a renormalized mass and a new term proportional to r −2. Then, we calculate the effective lensing potential, the deflection angle, the shear component, and the effective excess surface density profile. After that, we employ a group catalog and a shape catalog from the Sloan Digital Sky Survey Data Release 7 for the lens and source samples, respectively. Moreover, we handle the off-center radius as a free parameter and constrain it using a Markov Chain Monte Carlo method. Concerning the deviation parameter from GR we derive α = 1.202 − 0.179 + 0.277 × 10 − 6 Mpc − 2 at the 1 σ confidence level, and then compare the fitting efficiency with the standard Λ cold dark matter paradigm by applying the Akaike information criterion and Bayesian information criterion. Our results indicate that the f (Q) corrections alongside the off-center effect yield a scenario that is slightly favored. [ABSTRACT FROM AUTHOR]

Brazil and Argentina are two of the South American countries that perform the highest number of solid organ transplant procedures globally each year. These procedures are not exempt from risks for the recipient, and there is a risk of donor‐derived infections. Risk mitigation measures for disease transmission from donor to recipient are essential, and biovigilance systems play a crucial role to inform authorities and provide data for the definition of screening procedures and prevention of donor‐derived infections. We herein describe the biovigilance systems in Brazil and Argentina and provide some data regarding potential and effective donors. [ABSTRACT FROM AUTHOR]

The current project investigated the effect of utilizing Virtual Reality (VR) technologies for flight training by comparing user experience, motivation, and self-efficacy when using conventional desktop flight simulation versus VR flight simulation. This research employed a quasi-transfer of training experiment with 48 participants. Findings showed that VR flight simulation could provide a better user experience and generate a higher level of training motivation than traditional training technologies, while maintaining trainees’ perceptions of self-efficacy. This work contributed positive evidence that VR flight simulation has great potential to be an effective means of flight training and provided a foundation for future research to continue exploring the training effects of VR flight simulation. [ABSTRACT FROM AUTHOR]

During floods, updated and accurate information on affected human settlements helps save lives and reduces time to rescue. Therefore, approaches that can provide reliable information during floods via the use of all-weather and real-time functional technology is highly needful. The study presented here attempts to efficiently and precisely map villages in the Indian sub-continent during floods via a three-stage approach which uses PolSAR data. However, an accurate segregation of villages in India even with PolSAR data is challenging because the built-up structures in the villages of rural India are closely placed and are randomly oriented w.r.t. each other. This condition either hinders their segregation or otherwise induces false alarms during extraction. More descriptive land cover characterization features and powerful feature classifiers may address this challenge. The study in this paper proposes a novel approach to efficiently detect and map flood affected villages which utilize polarization signatures from PolSAR imagery, ensemble-of -dilated-convolutions based CNNs, apriori knowledge and image morphology. The approach broadly involves three stages: first, built-up area extraction from a PolSAR image: second, detection of villages in a built-up area image and third, identification and mapping of villages that are affected by the flood. In the first stage, an ensemble of varying dilated-convolutions based novel CNN classifier which directly utilizes PolSAR-2 polarization signatures (PSs) in window-mode as features are developed to extract built-up areas. The second stage provides a novel village detection filter based on apriori knowledge and image morphology to detect actual villages and mask out the false objects. Finally, in the third stage, flood affected villages are mapped via a series of morphological operations based degree-of-intersection measure. Experiments are conducted on both simulated and natural flooded area datasets. Experimental results show 81% detection accuracy and 100% mapping performance of the proposed approach which indicates its potential as an effective flood affected village mapping system. [ABSTRACT FROM AUTHOR]

We showcase a study on the physical properties of the circumnuclear disk (CND) surrounding the supermassive black hole (SMBH) Sgr A* of the Galactic Center, emphasizing the role of magnetic field (⁠|$\boldsymbol {B}$| field) with |$0.50\,$| pc spatial resolution. Based on the sensitive |$\lambda = 850\, \mu$| m polarization data taken with the JCMT SCUBA2/POL2 (James Clerk Maxwell Telescope Submillimetre Common-User Bolometer Array 2), we analyzed ancillary datasets: CS |$J = 2$| –1 emission taken with ALMA (Atacama Large Millimeter/submillimeter Array), continuum emissions taken at |$\lambda = 6\,$| cm and at |$\lambda = 37\, \mu$| m taken with the VLA (Very Large Array) and SOFIA (the Stratospheric Observatory for Infrared Astronomy telescope). The |$\boldsymbol {B}$| field within the CND exhibits a coherent spiral pattern. Applying the model described by Wardle and Königl (1990, ApJ, 362, 12; the WK model) to the observed |$\boldsymbol {B}$| field pattern, it favors gas-pressure-dominant models without dismissing a gas-and- |$\boldsymbol {B}$| field comparable model, leading us to estimate the |$\boldsymbol {B}$| -field strength in the ionized cavity around Sgr A* as |$0.24^{+0.06}_{-0.04}\,$| mG. Analysis based on the WK model further allows us to derive representative |$\boldsymbol {B}$| -field strengths for the radial, azimuthal, and vertical components as |$(B_r, B_\phi , B_z) = (0.4 \pm 0.1, -0.7 \pm 0.2, 0.2 \pm 0.05)\,$| mG, respectively. A key finding is that the |$|B_\phi |$| component is dominant over |$B_r$| and |$B_z$| components, consistent with the spiral morphology, indicating that the CND's |$\boldsymbol {B}$| -field is predominantly toroidal, possibly shaped by accretion dynamics. Considering the turbulent pressure, estimated plasma |$\beta$| values indicate that the effective gas pressure should surpass the magnetic pressure. Assessing the CND of our MWG in the toroidal-and-vertical stability parameter space, we propose that such an "effective" magneto-rotational instability (MRI) may likely be active. The estimated maximum unstable wavelength, |$\lambda _{\rm max} = 0.1 \pm 0.1\,$| pc, is smaller than the CND's scale height (⁠|$0.2 \pm 0.1\,$| pc), which indicates the potential for the effective MRI intermittent cycles of |$\sim 10^6\,$| yr, which should profoundly affect the CND's evolution, considering the estimated mass accretion rate of |$10^{-2} M_{\odot }\,$| yr |$^{-1}$| to the SMBH. [ABSTRACT FROM AUTHOR]

Introduction: Autism Spectrum Disorder (ASD) is a neurodevelopmental disorder affecting about 1% of children. The disorder is characterized by difficulties within three core symptoms: social interactions, communication, and restricted or repetitive behavior. There is currently no approved psychopharmacological treatment; however, it is hypothesized that ASD symptoms might be ameliorated by manipulating the endocannabinoid (eCB) system. This study aims to review the existing research on cannabinoids as a potential effective treatment for the core symptoms of ASD in children and adolescents. Methods: A literature search was conducted on PubMed, Embase, APA PsychInfo, and Cochrane. The available literature was screened, and studies were included if: the study population consisted of children/adolescents, the treatment involved cannabinoids, and the outcome assessed was the impact on core ASD symptoms. Results: The search yielded five studies, two RCTs and three cohort studies. All the included studies reported an effect of the cannabinoid treatment; however, most of these effects were non-significant and not related to core symptoms. Only one study found a significant improvement on all three core symptoms. The risk of bias was rated as "high" or "very high" in four studies and as "low" in one study. Discussion: Although the included studies did not find substantial results regarding core ASD symptoms, they all reported that cannabinoid treatment had other positive effects. However, Long term outcome is unknown, and safety aspects are scarcely discussed. Conclusion: Based on this review, the effect of cannabinoid treatment on ASD core symptoms is not clear; therefore, further studies are required. [ABSTRACT FROM AUTHOR]

Autistic children are frequently taught in mainstream schools, and in Scotland, policy aims for inclusion. This study investigated Scottish educators’ implicit and explicit attitudes towards autistic children and aimed to understand the relationships between attitudes, knowledge and experience. Seventy primary school educators working in Scotland took part. Participants completed a Single-Category Implicit Association Test (SC-IAT) to assess implicit attitudes. They also completed two explicit attitude measures (openness to autism and cognitive attitudes), and measures of knowledge and level of contact. Overall, participants held positive attitudes in explicit attitude measures. Around half had positive implicit attitudes, but a quarter had either neutral or negative implicit attitudes. There were correlations between explicit attitudes, age and years of experience, with older, more experienced staff having more negative attitudes. Young educators with less experience may have more positive attitudes, perhaps reflecting societal changes in perceptions of autism. In regression analyses, greater autism knowledge predicted more positive cognitive attitudes towards autistic children, suggesting that targeting knowledge may improve attitudes. Scotland’s policies may have the potential to support the effective inclusion of autistic pupils in schools. [ABSTRACT FROM AUTHOR]

Background: The increasing quest for effective and safe antiaging skincare solutions has led to a surge in the exploration of natural compounds such as phenolic acids. Despite the proven efficacy of traditional antiaging ingredients like retinol, their associated side effects have necessitated the search for alternatives. Aims: This study aimed to assess the anti‐wrinkle efficacy of a standardized phenolic acids polymer extract (PAPE) from propolis, employing both in vitro and clinical methodologies to explore its suitability as a novel antiaging skincare ingredient for sensitive and nonsensitive skin types. Patients/Methods: The study comprised of evaluating PAPE effects on key skin health biomarkers in dermal fibroblasts and keratinocytes. A double‐blind, randomized clinical trial involving female participants aged 30–70 years assessed the wrinkle‐reducing effectiveness of face creams formulated with two concentrations of PAPE (1.5% and 3%) over a 28‐day period. Results: In vitro studies indicated that PAPE could modulate inflammation and tissue remodeling biomarkers. The clinical trial demonstrated that applying PAPE‐enriched cream resulted in significant wrinkle reduction, with 25% and 34% improvements for the 1.5% and 3% PAPE formulations, respectively. Subjective feedback from participants further validated the antiaging efficacy and overall satisfaction with the product. Conclusion: Incorporating PAPE offers a compelling antiaging solution, significantly reducing wrinkle depth with a favorable safety profile. The study substantiates PAPE's potential as an effective and safe alternative to conventional antiaging ingredients, aligning with the cosmetic industry's shift toward natural, evidence‐based formulations. [ABSTRACT FROM AUTHOR]

This meta-analysis investigated whether and to what extent explicit instruction improves statistical learning (SL). While some previous studies individually demonstrated significant effects of explicit instruction on SL, there is a lack of a systematic and quantitative synthesis of this line of work so as to provide specific and detailed guidance for future research. To bridge this gap, a comprehensive meta-analysis was carried out, providing a first careful examination of the effect of explicit instruction on SL. Our analysis revealed a significant improvement in SL performance (g =.49) as a result of explicit instruction. Furthermore, we studied various factors that potentially influence the magnitude of the effect size of explicit instruction on SL. Specifically, we showed that explicit instruction in audiovisual compared to single-modality SL produced a more substantial enhancement in SL performance. In addition, the effect of explicit instruction was more pronounced in the linguistic domain compared to the nonlinguistic domain. These findings not only confirm the positive influence of explicit instruction on SL but also shed light on the specific conditions under which explicit instruction is more beneficial. Our findings have important implications for future educational research on developing effective instructional practices that potentially support SL in classrooms. Educational Impact and Implications Statement: This meta-analysis offers critical insights into the role of explicit instruction in enhancing statistical learning (SL), a cognitive process in which repeated patterns, or regularities, are extracted from the environment. Our findings point to a clear benefit of explicit instruction on SL, with greater effects observed in the multimodal learning context and the linguistic domain. These findings are particularly relevant to educators and policymakers as they underscore the potential of effective teaching methods in improving children's learning of hidden regularities (not obvious or directly observable) in their language and writing systems. [ABSTRACT FROM AUTHOR]

Medicinal plant of Senna alata (S. alata) extract incorporated into Polyvinyl alcohol (PVA) film was successfully synthesized through a solution casting technique. The surface morphology of PVA/S. alata film was characterized by FE-SEM, which revealed the smooth and homogenous surface of the film and indicated the dispersion of S. alata in the PVA matrix. PVA functional group of hydroxyl and principal component of S. alata leaves flavonoids and anthraquinones presented in PVA/S. alata film was confirmed by FTIR spectra. XRD pattern results showed the crystallinity nature of PVA/S. alata film. Thermal analysis (TGA/DTG) demonstrated that incorporating S. alata extract in the PVA matrix enhanced the film thermal stability. In-vitro scratch wound assay was studied for PVA/S. alata film. The maximum wound healing activity of 93% was attained at 24 h with interaction on the mouse fibroblast L929 cell line, and wound gap width was measured through Image J software. Therefore, the developed PVA/S. alata film shows significant potential as an effective wound dressing material. [ABSTRACT FROM AUTHOR]

Background: Rett syndrome (RTT) is an uncommon inherited neurodevelopmental disorder that affects brain development, mostly in females. It results from mutation in MECP2 gene in the long arm (q) of the X chromosome. Objective: Trofinetide is a recently developed drug that has a neuroprotective effect on neurons, and it is our aim in this meta-analysis to evaluate its efficacy and safety in treating Rett syndrome patients. Methods: We searched 5 databases (PubMed, Scopus, Embase, Web of Science, and Cochrane Library databases) to identify randomized controlled trials (RCTs) comparing Trofinetide and placebo in patients with Rett syndrome until August 13, 2023.Our primary outcomes were the Clinical Global Impression-Improvement (CGI) and the Rett syndrome Behavior Questionnaire (RSBQ). We used Risk of Bias Assessment tool-2 (ROB2) to assess the methodological quality of the included randomized controlled trials. Results: Three RCTs with a total of 325 patients were included with a follow-up duration ranging from one month to three months. 186 patients received the intervention drug (Trofinetide) and 138 received the placebo. Trofinetide was found to reduce CGI and RSBQ significantly more than placebo (MD = -0.35, 95% CI [-0.52 to -0.18], P 0.0001), (MD = -3.40, 95% CI [-3.69 to -3.12], P 0.00001) respectively. Most adverse events did not show any statistical difference between Trofinetide and the placebo. Conclusion: Trofinetide offers promise as a potential effective and safe therapeutic opportunity for a population without many available treatments, with improvements seen on both CGI and RSBQ assessments and no severe adverse effects reported. [ABSTRACT FROM AUTHOR]

Dyes are the coloured substances that are applied on different substrates such as textiles, leather and paper products, etc. Azo dyes release from the industries are toxic and recalcitrant wastewater pollutants, therefore it is necessary to degrade these pollutants from water. In this study, the palladium (0) nanoparticles (PdNPs) were generated through the biological process and exhibited for the catalytic degradation of azo dye. The palladium nanoparticles (PdNPs) were synthesized by using the cell-free approach i.e. extract of fungal strain Rhizopus sp. (SG-01), which significantly degrade the azo dye (methyl orange). The amount of catalyst was optimized by varying the concentration of PdNPs (1 mg/mL to 4 mg/mL) for 10 mL of 50 ppm methyl orange (MO) dye separately. The time dependent study demonstrates the biogenic PdNPs could effectively degrade the methyl orange dye up to 98.7% with minimum concentration (3 mg/mL) of PdNPs within 24 h of reaction. The long-term stability and effective catalytic potential up to five repeated cycles of biogenic PdNPs have good significance for acceleration the degradation of azo dyes. Thus, the use of biogenic palladium nanoparticles for dye degradation as outlined in the present study can provide an alternative and economical method for the synthesis of PdNPs as well as degradation of azo dyes present in wastewater and is helpful to efficiently remediate textile effluent. [ABSTRACT FROM AUTHOR]

The development of new electrocatalysts for the oxygen evolution reaction (OER) is fundamental for water-splitting devices. In this work, a novel composite based on Ca3Co4O9 (C349) and Ba0.5Sr0.5Co0.8Fe0.2O3 (BSCF) was synthesized and characterized using XRD with Rietveld refinement, SEM, EDX, and FTIR. The electrochemical properties were evaluated in a KOH alkaline medium. The composite exhibited exceptional OER electrocatalytic activity, showing an overpotential of 389 mV at 10 mA cm−2, which is lower than the pristine BSCF and C349 samples. Tafel slope of 77 mV dec−1 and double-layer capacitance (Cdl) of 4.37 mF were obtained, indicating an ECSA of 109.25 cm2. The composite also demonstrated a high turnover frequency (TOF) of 1.9 × 10−3 mol O2 s−1, underscoring its superior catalytic efficiency. Impedance spectroscopy revealed that the C349 and BSCF samples exhibited greater limitations in charge transfer compared to the composite. These results highlight the composite's potential as a highly effective OER electrocatalyst, leveraging the synergistic effects of C349 and BSCF. [ABSTRACT FROM AUTHOR]

The Social Internet of Things (SIoT) is an innovative fusion of IoT and smart devices that enable them to establish dynamic relationships. Securing sensitive data in a smart environment requires a model to determine the relationships between devices through object profiling and ontological models. To address this need, we have proposed an ontology-based operational security model for the SIoT. In our approach, the interpolation method is used to establish relationships, while fiduciary relationships are employed to detect threats. Furthermore, the encryption of heterogeneous device data, coupled with the implementation of an operationbased intrusion detection system, proves highly effective in identifying potential threats.Invalid relationships are identified as intruders and validated using machine learning techniques. Encrypting heterogeneous device data, along with an operationbased intrusion detection system, efficiently identifies threats in the ever-evolving dynamic nature of the SIoT environment. the encryption of heterogeneous device data, coupled with an operation-based intrusion detection system, effectively identifies threats. Invalid relationships are promptly identified as attackers and machine learning techniques are used to validate relationships encryption and machine learning stand as indispensable tools in the endeavor to secure sensitive information within the realm of the SIoT. The suggested model outperformed the results of the current model, as evidenced by its average accuracy of 85.67%, precision of 90.37%, recall of 92.06%, and F1-score of 91.03% when compared to the existing model. [ABSTRACT FROM AUTHOR]

The COVID-19 pandemic has significantly disrupted traditional medical training, particularly in critical areas such as the injection process, which require expert supervision. To address the challenges posed by reduced face-to-face interactions, this study introduces a multi-modal fusion network designed to evaluate the timing and motion aspects of the injection training process in medical education. The proposed framework integrates 3D reconstructed data and 2D images of hand movements during the injection process. The 3D data are preprocessed and encoded by a Long Short-Term Memory (LSTM) network to extract temporal features, while a Convolutional Neural Network (CNN) processes the 2D images to capture detailed image features. These encoded features are then fused and refined through a proposed multi-head self-attention module, which enhances the model's ability to capture and weigh important temporal and image dynamics in the injection process. The final classification of the injection process is conducted by a classifier module. The model's performance was rigorously evaluated using video data from 255 subjects with assessments made by professional physicians according to the Objective Structured Assessment of Technical Skill—Global Rating Score (OSATS-GRS)[B] criteria for time and motion evaluation. The experimental results demonstrate that the proposed data fusion model achieves an accuracy of 0.7238, an F1-score of 0.7060, a precision of 0.7339, a recall of 0.7238, and an AUC of 0.8343. These findings highlight the model's potential as an effective tool for providing objective feedback in medical injection training, offering a scalable solution for the post-pandemic evolution of medical education. [ABSTRACT FROM AUTHOR]