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We investigate the vertical electron attachment energy (VAE) of 1-methyl-4-nitroimidazole, a model radiosensitizer, employing quantum mechanics/molecular mechanics (QM/MM) and QM/polarized continuum (QM/PCM) solvation models. We considered the solvent-excluded surface (QM/PCM-SES) and Van der Waals (QM/PCM-VDW) cavities within the PCM framework, the electrostatic embedding QM/MM (EE-QM/MM) model, and the self-consistent sequential QM/MM polarizable electrostatic embedding (scPEE-S-QM/MM) model. Due to slow VAE convergence concerning the number of QM solvent molecules, full QM calculations prove inefficient. Ensemble averages in these calculations do not align with VAEs computed for the representative solute–solvent configuration. QM/MM and QM/PCM calculations show agreement with each other for sufficiently large QM regions, although the QM/PCM-VDW model exhibits artifacts linked to the cavity. QM/MM models demonstrate good agreement between ensemble averages and VAEs calculated with the representative configuration. Notably, the VAE computed with the scPEE-S-QM/MM model achieves faster convergence concerning the number of QM water molecules compared to the EE-QM/MM model, attributed to enhanced efficiency from MM charge polarization in the scPEE-S-QM/MM approach. This emphasizes the importance of QM/classical models with accurate solute–solvent and solvent–solvent mutual polarization for obtaining converged VAEs at a reasonable computational cost. The full-QM approach is very inefficient, while the microsolvation model is inaccurate. Computational savings in QM/MM models result from electrostatic embedding and the representative configuration, with the scPEE-S-QM/MM approach emerging as an efficient tool for describing bulk-solvated anions within the QM/MM framework. Its potential extends to improving transient anion state descriptions in biomolecules and radiosensitizers, especially given the frequent employment of microsolvation models. [ABSTRACT FROM AUTHOR]

The authors previously developed a divide-and-conquer (DC)-based non-local excited-state calculation method for large systems using dynamical polarizability [Nakai and Yoshikawa, J. Chem. Phys. 146, 124123 (2017)]. This method evaluates the excitation energies and oscillator strengths using information on the dynamical polarizability poles. This article proposes a novel analysis of the previously developed method to obtain further configuration information on excited states, including excitation and de-excitation coefficients of each excitation configuration. Numerical applications to simple molecules, such as ethylene, hydrogen molecule, ammonia, and pyridazine, confirmed that the proposed analysis could accurately reproduce the excitation and de-excitation coefficients. The combination with the DC scheme enables both the local and non-local excited states of large systems with an excited nature to be treated. [ABSTRACT FROM AUTHOR]

High-accuracy molecular force field models suited for hot gases and plasmas are not as abundant as those geared toward ambient pressure and temperature conditions. Here, we present an improved version of our previous electron-density based force field model that can now account for polarization effects by adjusting the atomic valence electron contributions to match ab initio calculated Mulliken partial charges. Using a slightly modified version of the Hohenberg–Kohn theorem, we also include an improved theoretical formulation of our model when applied to systems with degenerate ground states. We present two variants of our polarizable model, fitted from ab initio reference data calculated at CCSD(T)/cc-pVTZ and CCSD(T)/CEP-31G levels of theory, that both accurately model water dimer interaction energies. Further improvements include the additional interaction components with fictitious non-spherically symmetric, yet atom-centered, electron densities and fitting the exchange and correlation coefficients against analytical expressions. The latter removes all unphysical oscillations that are observed in the previous non-polarizable variant of our force field. [ABSTRACT FROM AUTHOR]

The surface tensions of molten oxides depend strongly on the structural relaxation of the surface region. The mechanism of surface structural relaxation for molten oxide slags is complex. The surface tension of calcium aluminate slag is minimal at an intermediate composition, although the critical reason has not been identified. Here, two novel approaches were used to evaluate the features of surface ionic structures in the molten state for the range of 25–50 mol% Al2O3: (1) X‐ray absorption analysis of oxygen and cationic elements in glass samples after surface relaxation treatment, and (2) molecular dynamics simulations, based on a polarizable‐ion model, of the ionic distribution in a molten slag with vacuum/melt interfaces. The results indicate that bridging oxygen (BO) ions are preferred to non‐BOs in the surface region. In calcium aluminate slag, BOs are formed by connecting two AlO4 tetrahedrons with charge compensation of two Al3+ ions with one Ca2+ ion. Additionally, the above approaches were used to qualify the effect on the surface ionic structure of adding 1–20 mol% SiO2 to the calcium aluminate slag. The results indicated that the SiO4 tetrahedrons incorporate the vertex connection with AlO4 tetrahedrons to form BOs in the surface region. [ABSTRACT FROM AUTHOR]

Ultra-sensitive sensors based on the resonant properties of whispering gallery modes (WGMs) can detect fractional changes in nanoscale environments down to the length and time scales of single molecules. However, it is challenging to isolate single-molecule signals from competing noise sources in experiments, such as thermal and mechanical sources of noise, and—at the most fundamental level—the shot noise limit of classical light. Additionally, in contrast to traditional bulk refractive index measurements, analyzing single-molecule signals is complicated by the localized nature of their interactions with nanoscale field gradients. This perspective discusses multifaceted solutions to these challenges, including the use of quantum light sources to boost the signal-to-noise ratio in experiments and leveraging the power of supercomputers to predict the electronic response of molecules to WGM optoplasmonic fields. We further discuss the role of machine learning in WGM sensing, including several advanced models that can predict molecular polarizability and solvent effects. These advancements in WGM spectroscopy and computational modeling can help to decipher the molecular mechanics of enzymes, enable studies of catalysis on the nanoscale, and probe the quantum nature of molecules. [ABSTRACT FROM AUTHOR]

Electrides, in which anionic electrons are localized independently of the atoms in the compound, have shown promise, especially as catalysts and optoelectronic materials. Here, we present a new computationally designed molecular electride, Li@calix[3]pyrrole (Li@C3P). Electron density and electron localization function analyses unequivocally confirm the existence of localized electride electron density, outside the system, independent of any specific atoms. Non‐covalent interaction plots further validate the character of the isolated localized electron, suggesting that the system can be accurately represented by Li+@calix[3]pyrrole ⋅ e−, denoting its distinct charge separation. The remarkable non‐linear optical properties of Li@C3P, including average polarizability, α‾ ${\bar{\alpha }}$ =412.4 au, first hyperpolarizability, β=4.46×104 au, and second hyperpolarizability, γ∥ ${{\gamma }_{\parallel }}$ =18.40×106 au, are unparalleled in the previously reported and similar Li@C4P molecular electride. Furthermore, energy decomposition analysis in combination with natural orbital for chemical valence theory sheds light on the mechanism of electron density transfer from Li to the C3P cage, yielding the charge‐separated Li@C3P complex. In addition to the electron transfer, a key factor to its electride nature is the electronic structure of the CnP cage, which has its lowest unoccupied molecular orbital located in the void adjacent to the N−H groups at the back of the bowl‐shaped CnP cage. [ABSTRACT FROM AUTHOR]

Optical atomic clocks are the most accurate and precise measurement devices of any kind, enabling advances in international timekeeping, Earth science, fundamental physics, and more. However, there is a fundamental tradeoff between accuracy and precision, where higher precision is achieved by using more atoms, but this comes at the cost of larger interactions between the atoms that limit the accuracy. Here, we propose a many-ion optical atomic clock based on three-dimensional Coulomb crystals of order one thousand Sn2+ ions confined in a linear RF Paul trap with the potential to overcome this limitation. Sn2+ has a unique combination of features that is not available in previously considered ions: a 1S0 ↔ 3P0 clock transition between two states with zero electronic and nuclear angular momentum (I = J = F = 0) making it immune to nonscalar perturbations, a negative differential polarizability making it possible to operate the trap in a manner such that the two dominant shifts for three-dimensional ion crystals cancel each other, and a laser-accessible transition suitable for direct laser cooling and state readout. We present calculations of the differential polarizability, other relevant atomic properties, and the motion of ions in large Coulomb crystals, in order to estimate the achievable accuracy and precision of Sn2+ Coulomb-crystal clocks. Scaling up the number of atoms or ions in optical atomic clocks enables better precision, but this is often accompanied by interactions that limit the accuracy. Here, the authors propose and discuss using a three dimensional Coulomb crystal of one thousand Sn2+ ions as an optical atomic clock with both high precision and high accuracy. [ABSTRACT FROM AUTHOR]

The main objective of the study is to analyze the structural behavior, NLO, and docking analysis of 4-ethoxy-3-methoxy benzaldehyde (EMBA) by experimental and theoretical spectroscopic techniques. Its computational result is compared with experimental results. The optimized structural parameters of the title compound were computationally obtained at B3LYP/6-311++G (d, p) basis set. The fundamental modes of vibration were examined by experimental FT-IR and FT-Raman techniques. The distribution of the vibrational bands were performed with the help of normal coordinate analysis (NCA). The optical nature of the grown crystal was evaluated by using the UV-Vis optical transmittance spectrum. The lower wavelength absorption range and various optical constants, for instance, energy band gap, and Urbach energy values were evaluated. Hirshfeld surface analysis was performed to determine the intermolecular interactions and crystal packing of the title molecule. Natural bond orbital analysis (NBO) has been performed on the title compound in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT), and delocalization of electron density. The formation of C–H...O intermolecular interactions was analyzed using reduced density gradient (RDG) analysis. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), electron localization function (ELF), and localized orbital locator (LOL) analysis were performed. The emission behavior of EMBA was analyzed by fluorescence spectral analysis. Non-linear optical properties (NLO) such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The molecular docking studies were performed to investigate the binding affinity of legend with target receptor. [ABSTRACT FROM AUTHOR]

In this study, we determined the refractive index of the air at different pressures and temperatures using a home-built Mach–Zehnder interferometer. The pressure and temperature were controlled using a home-built gas flow system and a temperature controller. A He–Ne laser operating at wavelengths of 632.8 nm was used to illuminate the Mach–Zehnder interferometer to obtain interference fringes. The changes in the number of fringes that crosses the field of view were exploited to calculate the variation in the refractive index with temperature and pressure. Some refractive index-dependent physical constants such as the thermo-optical constant (refractive index temperature coefficient dn/dT), dielectric constant, molar refractivity, and molecular polarizability were calculated for the air at different temperatures and pressure. In the pressure (66–80 cmHg) and temperature (303–338 K) range, the refractive index, dielectric constant, molar refractivity, and molecular polarizability of the air were found to vary between 1.000189 ± 0.000006–1.000281 ± 0.000007, 1.000379 ± 0.000010–1.000562 ± 0.000014, 4.03396 ± 0.13693–4.42908 ± 0.10860 cm3/mol, and 2.01 ± 0.07 × 10–29–2.21 ± 0.05 × 10–29 m3, respectively. [ABSTRACT FROM AUTHOR]

This study was planned to prepare new mixed ligand chelates derived from N‐(4,6‐dimethylpyrimidin‐2‐yl)‐3a,4,5,6,7,7a‐hexahydro‐1H‐benzimidazol‐2‐amine (BIP), and imidazole (I). They identified through CHN study, spectroscopic (NMR, FT‐IR, and UV–Vis), conductivity, magnetic susceptibility, mass analysis, and thermal analysis. Correlation between all results exposed that the BIP ligand performed as a bi‐dentate ligand through NN donation locations, where the co‐ligand shows as N–H monodentate. The optimization for the studied chelates led to the formation of distorted octahedral geometry for BIPICu and BIPIVO chelates, distorted (tetrahedral and square planar) geometry for BIPIAg and BIPIPd chelates, respectively, around the metal salt. The B3LYP level, B3LYP/6‐311G** level for the free ligand, and B3LYP/6–311G**‐LANL2DZ functional level for the solid chelates were used in density functional theory (DFT) calculations. The findings showed that DFT calculations produce conclusions that are consistent with those of the experiments. The resulting compounds' nonlinear optical properties were examined by calculating the hyperpolarizability (β) and molecular polarizability (α) parameters, which gave rise to several unexpected optical properties for the synthesized compounds. Using the agar well diffusion method, the antimicrobial activity of the produced compounds was experimentally confirmed against a subset of G+ and G− bacteria. To ascertain how these substances attach to the targeted protein binding sites, a molecular docking mechanism between the microbially resistant chelates and their suppressed microbial protein pocket receptors was investigated. Also, DNA binding estimated for studied structures was tested by electronic absorption spectrum, viscosity estimation, and gel electrophoresis. Data proposed that all tested compounds link with DNA using an intercalation, electrostatic, and covalent binding mechanism. Moreover, antioxidant performance for studied compounds was governed by radical scavenging techniques in vitro. In addition, an MTT assay has been worked out to explore in vitro cytotoxic impending. All the tested chelates assumed antimicrobial, antitumor, and antioxidant performances that cause them to suggest drugs. [ABSTRACT FROM AUTHOR]

The effective calculation of static nonlinear optical properties requires a considerably high accuracy at a reasonable computational cost, to tackle challenging organic and inorganic systems acting as precursors and/or active layers of materials in (nano‐)devices. That trade‐off implies to obtain very accurate electronic energies in the presence of externally applied electric fields to consequently obtain static polarizabilities (αij) and hyper‐polarizabilities (βijk and γijkl). Density functional theory is known to provide an excellent compromise between accuracy and computational cost, which is however largely impeded for these properties without introducing range‐separation techniques. We thus explore here the ability of a modern (double‐hybrid and range‐separated) Range‐Separated eXchange Quadratic Integrand Double‐Hybrid exchange‐correlation functional to compete in accuracy with more costly and/or tuned methods, thanks to its robust and parameter‐free nature. [ABSTRACT FROM AUTHOR]

This study utilizes Density Functional Theory (DFT) alongside the Chemical Bond Overlap (OP) Model and Quantum Theory of Atoms in Molecules (QTAIM) to reinterpret the well‐established trans effect in square‐planar Pt(II) complexes. Investigating ligand exchange mechanisms in trans‐[Pt(NH3)2${\rm Pt}{({\rm NH}_3)}_2$(H2O${\rm H}_2{\rm O}$)T] (T = F−${\rm F}^-$, NH3${\rm NH}_3$, Cl−${\rm Cl}^-$, CH3−${\rm CH}_3^-$, CO, CN−${\rm CN}^-$) via transition state localization and intrinsic reaction coordinate calculations, overlap descriptors (OP/TOP) such as density, repulsion, and polarizability are computed for Pt−T and Pt−L bonds for reactants and transition states. Through OP/TOP and QTAIM, key descriptors correlating are identified with the trans‐directing effectiveness of ligands, revealing higher electron density donation and more electron‐rich bonds in stronger trans‐directing ligands. This combined methodology offers insights into ligand trans‐directing character, enhancing understanding of their reactivity and bonding behavior. [ABSTRACT FROM AUTHOR]

This study investigates the supramolecular interactions between perylene diimides (PDI) and nucleotides, specifically adenosine monophosphate (AMP) and cytidine monophosphate (CMP). Ten complexes (complex 1 (l-ala-PDI-AMP), complex 2 (B-ala-PDI-AMP), complex 3 (GLY-PDI-AMP), complex 4 (IMI-PDI-AMP), complex 5 (PYR-PDI-AMP, complex 6 (l-ala-PDI-CMP), complex 7 (B-ala-PDI-CMP), complex 8 (GLY-PDI-CMP), complex 9 (IMI-PDI-CMP), and complex 10 (PYR-PDI-CMP), were simulated using the B3LYP/6-31G(d,p) level of DFT method. The study explores NMR, IR, UV, hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), noncovalent interactions (NCI), iso-surface analysis, atom in molecule (AIM), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), and electron–hole analysis (EHA) using differential functional theory (DFT). The weak bonds formed were visualized using Discovery Studio Visualizer. The electronic properties of the complexes were examined through natural bond orbital (NBO) and natural population analysis (NPA), leading to nonlinear optics (NLO) study. Complex 6 demonstrates the highest NLO activity with γ static of 17,424,700.00, and complex 10 exhibits the weakest NLO activity with second dipole hyperpolarizability (γ static) at 25,116.10. Moreover, global reactivity factors for complexes 1–5 show EA ranging from 6.53 to 7.7, and ionization potential (IP) spans 7.8–8.8. Global hardness values highlight complex 4 as the hardest (η = 0.55) and complex 1 as the softest (η = 0.51). Electronegativity (X) varies from 7.28 to 8.25, with complex 3 being the most electronegative. Chemical potential (μ) ranges from − 7.9 to − 8.25, global softness (σ) identifies complex 1 as the softest (0.2575) and complex 4 as the hardest (0.435). Electrophilicity (ω) ranges from 33.30 to 61.87. Complexes 6–10 show EA from 6.7 to 7.53. IP values range from 8.4 to 8.6, with complexes 7 and 10 highest. Global hardness spans 0.53 to 0.85. X ranges from 7.55 to 8.06, with complex 7 the most electronegative. μ varies from − 7.55 to − 8.06, and complex 7 has the lowest. From σ values, complexes 9 and 10 are the softest. ω ranges from 35.53 to 60.78, with complex 7 the most electrophilic. [ABSTRACT FROM AUTHOR]

We calculate the bound state energies of the hydrogen atom in semiclassical dense hydrogen plasmas modeled by the effective screened interaction potential developed by Ramazanov et al. [Phys. Rev. E 92, 023104 (2015)]. It is shown that the quantum degenerate and exchange-correlation effects of plasma electrons do not play significant roles in the region where the system exhibits bound states. The bound-continuum critical transition lines and the distribution of the ground state energies in the plasma density-temperature phase diagrams are obtained, both with and without taking into account the screening effect of the plasma ions. The dipole transition oscillator strengths and static dipole polarizabilities of the electron-ion subsystems in semiclassical dense hydrogen plasmas are calculated in a wide range of plasma parameters. [ABSTRACT FROM AUTHOR]

Very recently, N-heterocyclic carbenes (NHCs) have found a wide range of applications in the fields of catalysis and nonlinear optics. Herein, we have employed 1,3-bis-(1(S)-benzyl)-4,5-dihydro-imidazol-based carbene as a reference molecule and substituted one H atom from each CH2 of the benzyl groups in both sides by CH3, NH2, and CF3 to study the thermodynamic and opto-electronic properties of NHCs theoretically. It was observed that the enthalpy (H), Gibb's free energy (G), specific heat capacity (Cv), and entropy (S) increase significantly in the presence of the electron-withdrawing groups compared to the electron-donating groups. The IR active in-plane bending vibrations of the CH (NHC) group are shifted to the higher frequency region for the considered substituted molecules compared to the reference carbene. The analysis of the electronic properties shows that the CH3-substituted carbene is more reactive for catalytic activities compared to other NHCs. The calculated nonlinear optical (NLO) properties reveal that the NH2-substituted NHC has the largest hyperpolarizability value whereas the CH3-substituted NHC has the largest dipole moment and polarizability among all, making them potential candidates for the development of NLO materials. [ABSTRACT FROM AUTHOR]

Novel glass-free low-temperature cofiring NaCaLn(MoO 4) 3 (Ln = Nd, Sm) ceramics were prepared by a conventional solid-state reaction method, and their sintering characteristics, phase composition, micro-morphology and microwave dielectric properties were comprehensively investigated. The pure tetragonal scheelite structure of NaCaLn(MoO 4) 3 (Ln = Nd, Sm) ceramics were disclosed by the XRD patterns. The extremely dense micro-morphology was revealed in the SEM images, which corresponds to the density measurements results. Those results showed that the change of ε r values is closely related to relative density and molecular polarizability. The change in Q × ƒ value are considered influenced by both grain size and packing fraction. In addition, the largest contribution of Mo–O bonds to the Q × ƒ of NaCaLn(MoO 4) 3 (Ln = Nd, Sm) ceramics was revealed by P–V–L theory. The best dielectric properties were obtained at 850 °C and 875 °C for NaCaNd(MoO 4) 3 and NaCaSm(MoO 4) 3 , respectively: ε r = 11.06, Q × ƒ = 58,442 GHz, τ ƒ = −37.7 ppm/°C and ε r = 11.02, Q × ƒ = 47,190 GHz, τ ƒ = −43.8 ppm/°C. Furthermore, the good compatibility of these two ceramics with silver powder indicated that they have potential for LTCC applications. [ABSTRACT FROM AUTHOR]

A fluorometric method based on boron, bromide-codoped carbon dots (BBCNs) was developed for the first time for the highly selective detection of p-nitroaniline (PNA) in wastewater samples. It should be noted that the introduction of bromine greatly increases the molecular polarizability of the probe, which can regulate the energy level matching between the probe and PNA, resulting in the interaction between BBCNs and PNA. In the presence of PNA, the fluorescence of BBCNs is obviously quenched and accompanied by a red shift of the fluorescence band, which might be attributed to the formation of aggregates caused by the polar adsorption of BBCNs and PNA. It is beneficial for constructing a highly selective sensing platform for PNA determination compared to its isomers (o-nitroaniline and m-nitroaniline) through atomic bromine-mediated polarization of the BBCNs. With the help of this mechanism, an excellent linear range of 0.5–300 μM with a low detection limit of 0.24 μM toward PNA was obtained. This work further confirms that there is a significant relationship between the nature of doping elements and the optical and physicochemical properties of fluorescent materials. [ABSTRACT FROM AUTHOR]

In the present research, a new ferrocene‐appended linear donor‐π‐acceptor (D‐π‐A) ester chromophore Fc‐(C6H4)2‐COOC2H5 (2) was synthesized and characterized using various spectroscopic techniques. The molecular structure of chromophore 2 was determined using single‐crystal X‐ray diffraction analysis, revealing its crystallization in the monoclinic crystal system with the P21/n space group. The chromophore Fc‐C6H4‐COOC2H4 (1) was utilized to compare its photophysical and nonlinear optical characteristics with those of 2. Cyclic voltammetry revealed a single‐electron transfer mechanism from Fe2+↔Fe3+. The emission solvatochromism studies show a polarized excited state in response to increasing solvent polarity, indicating charge transfer processes. Interestingly, in mixed aqueous media (THF/H2O), the chromophores exhibit intensified fluorescence due to restricted intra‐molecular rotation (RIR), despite weak emission in THF solvent. Chromophore 2 demonstrated 1.5 times higher second harmonic generation (SHG) efficiency than 1, attributed to its extended π‐conjugation from an additional phenyl ring and reduced antiparallel alignments. Despite its centrosymmetric crystal packing, chromophore 2 exhibited SHG efficiency due to non‐covalent interactions (C−H⋅⋅⋅π) in the crystal lattice. Density Functional Theory (DFT) calculations, employing various functionals, provided insights into dipole moment and first hyperpolarizability, with B3LYP‐hybrid functional underestimating hyperpolarizability values owing to long‐range charge transfer interactions within the D‐π‐A systems, aligning closely with experimental findings. [ABSTRACT FROM AUTHOR]

The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic LinClK (n = 1–6) clusters were studied within the density functional theory. Based on the dissociation energy, second order energy difference and GH-L (HOMO-LUMO gap), the LinClK (n = 2, 4, 6) clusters are more stable. According to their ionization energies, the clusters can be classified as a superalkali. From the NBO analysis, the clusters are excess electron systems. The obtained first static hyperpolarizability (βo) values are in the range of 1.56 × 104 − 4.33 × 104 au while the second static hyperpolarizability vary within 2.47 × 106 au to 13.9 × 106 au for the LinClK (n = 1–6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li5ClK is transparent in the deep UV region (λ < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials. [ABSTRACT FROM AUTHOR]

The electronic properties, absorption spectra, and nonlinear optical properties of triamantane substituted with alkali metals were investigated. Upon the substitution of triamantane via alkali metals affect the absorption capacity drastically that also reflect form EHOMO-ELUMO (H–L) gap. Compared to triamantane, which has H–L gap of 9.06 eV, the designed molecule 9 has the H–L gap (3.474 eV). Alkali metal substitution at different position in triamantane reviled that specific position is important for enhancing the first order hyperpolarizability (βtot) value. Out of different molecules, 9 has a highest first hyperpolarizability among the designed molecules. Calculated results reviled that the lower crucial transition energy (ΔE = 1.648 eV) is responsible for the significant increase in first hyperpolarizability (βtot). We have also calculated frontier molecular orbitals (FMO), transition density matrix (TDM), and densities of states (DOS) at same level of the theory. The absorption shifts from ultraviolet to visible was observed when triamantane was substituted via alkali metal. It is also observed form spectra that as the size of the alkali metal atoms increases the red shift takes place. [ABSTRACT FROM AUTHOR]

An investigation of electro‐optical and nonlinear optical properties of pure and halogenated (−Cl, −Br) hexahexyloxytriphenylene (HAT6) molecule is presented employing a density functional theory (DFT) approach. The effect of halogenation on HAT6 molecule is studied by introducing single and double halogens (Cl, Br) in its molecular geometry. The geometries are optimized progressively to achieve stability using B3LYP method with 6‐311 basis sets. The physical properties encompassing electro‐optical, thermodynamic, and electronic properties of single molecule of HAT6 are computed using DFT method. The introduction of halogens to discotic HAT6 molecule to an augmentation in molecular polarizability, rendering halogenated HAT6 a suitable candidate for nonlinear optical devices due to its π–π conjugation and improved optical parameters. The UV‐Vis spectra indicate the predominant absorptions and changes in absorption depend on the halogenations of the HAT6 molecule. Also, the halogenation effect leads to a significant reduction in the energy bandgap directly associated with electron‐electron correlation, facilitating straightforward tuning. [ABSTRACT FROM AUTHOR]

A correction notice has been issued for a study published in the journal Nanomaterials. The correction addresses errors in the method of obtaining mean values for near-field enhancement (NFE) and optical chirality density (OCD) over the surface of spherical nanoparticles. The corrections involve recalculating values in several figures and a table to avoid overweighting values in the poles. Additionally, errors in Figure 3 and Figure 4a,b have been acknowledged and corrected. The correction notice provides a more accurate understanding of the research findings. The authors apologize for any inconvenience caused and confirm that the original publication has been updated. [Extracted from the article]

The kinetics and mechanism of osmium(VIII)-catalyzed oxidation of paracetamol (PAM) with N-bromosuccinimide (NBS) in acidic medium have been studied at a constant ionic strength of 0.50 M. The reaction is characterized by 1:1 stoichiometry. The main products were identified by spot test and IR and UV-visible spectroscopy. The activation parameters of the rate-determining step were computed and discussed, and the thermodynamic parameters were also calculated. First-order kinetics with respect to Os(VIII) was observed for the oxidation of paracetamol. The reaction rate decreased with increase in the acidity and NBS concentration. Variation of the ionic strength had no significant effect on the reaction rate. A plausible mechanism has been proposed on the basis of the kinetic studies, reaction stoichiometry, and product analysis. Quantum chemical study of the oxidation of paracetamol with NBS was performed in the framework of the density functional theory (DFT) using B3LYP/6-31G(d,p) basis set. The DFT studies included computation of various structural parameters, viz. electrostatic potential, electrophilicity, chemical potential, chemical hardness, thermodynamic properties at various temperatures, nonlinear optical (NLO) properties, Mulliken charges, electric dipole moments, polarizability, and first static hyperpolarizability, as well as natural bond orbital (NBO) and atom in molecule (AIM) analysis. [ABSTRACT FROM AUTHOR]

We investigate the polarizability of the negative ions of hydrogen and positronium embedded in nonideal classical plasmas using correlated exponential wavefunctions. The interactions among the charged particles in plasmas have been taken care of by a pseudopotential, derived from a solution of Bogolyubov's hierarchy equations. The effects of nonideality of plasma on the ground state energies and the static and dynamic dipole polarizabilities of the negative ions have been studied in detail for wide range of nonideality. The results show interesting features. [ABSTRACT FROM AUTHOR]

Hydrogels have broad application prospects in drug delivery due to their biocompatibility, high water content and three-dimensional structure. However, the regulation of drug release from hydrogels is an important issue in medical applications. At the same time, water also has an important impact on drug release. In this study, a hydrogel with hydrogen bond and ion dipole interaction (PAHDP) was prepared by introducing catechol group into polymer to regulate drug release. Ten model drugs were selected to explore the relationship and mechanism of action among polymer, drug and water. The results showed that PAHDP had excellent adhesion and safety. Drug release test showed that 10 kinds of drugs had different drug release trends, and the release amount was negatively correlated with drug polarizability and LogP. In addition, in vitro transdermal test and pharmacokinetic results showed that the hydrogel based on PAHDP achieved increased or decreased blood drug concentration, and the area under the concentration-time curve (AUC) of >1.5 times showed its potential to regulate drug release. The mechanism study showed that the hydrogen bond and ion dipole interaction between polymer and drug were affected by drug polarizability and LogP, and the distribution of water in different states was changed. Hydrogen bond and ion dipole interactions synergistically control drug release. Therefore, the mussel inspired PAHDP hydrogel has the potential to become a controllable drug delivery system. [Display omitted] [ABSTRACT FROM AUTHOR]

Phosphoric acid influenced the crystal structure of hexamine p-nitrophenol and their physico-chemical properties. Supermolecular assembly of hexamine, p-nitrophenol, phosphoric acid and water (HNPP) crystal was grown through slow evaporation process in acetone–water solvent. The HNPP crystal exhibits both second harmonic generation (SHG) and third order nonlinear consequences. Single crystal XRD reveals that the HNPP crystal belongs to monoclinic system with space group P21/c. To confirm structure, computational/investigational IR and UV–visible spectra were analysed. The molecular absorption, transparency and optical energy gap of HNPP was measured from experiments and compared to calculate TD-DFT quantities. The UV spectral wavenumbers of molecule were evaluated and the appropriate FMO intermolecular transitions into α (↑ ) and β(↓) offsets were assigned. The HNPP crystal is being used for the fluorescence spectral analysis. The powder SHG effect was obtained from Kurtz and Perry procedure is 0.73 times superior to standard urea. As well as, the static first hyperpolarizability value is 3.8 times superior to urea. Z-scan technique revealed that the HNPP possess third order nonlinear efficiency. The NLO and MEP, as well as Fukui functions were used to discuss the charge of the global molecule and local atoms respectively. [ABSTRACT FROM AUTHOR]

[Display omitted] • Polarizability and Raman intensity of the simplest quinoid hydrocarbon BQM. • SVD analyses for orbital deformations by the electric field and molecular vibrations. • NPOs give an unique orbital representation for electronic deformations in the field. • Large long-axis polarizability and Raman intensity due to HOMO-LUMO promotion. • Mechanism of the weak Raman intensity of the breathing-like CCC stretch mode. The polarizability and Raman intensity of the smallest quinoid hydrocarbon p -benzoquinodimethane were analyzed as electronic deformations in the electric field. The perturbed canonical MOs (CMOs) were transformed to NPOs using the singular value decomposition. The NPOs can represent the intrinsic characters of the electronic deformations that CMOs cannot describe properly. The electronic deformations of HOMO-LUMO type dominate the long-axis polarizability and the strongest Raman intensities. TDDFT calculations demonstrated the relevance of the NPOs to the singly-excited wavefunctions of excited states. The mode-specific predictivity of Raman intensity was discussed based on the polarizability components obtained by B3LYP and CCSD(T) calculations. [ABSTRACT FROM AUTHOR]

• Modulation of first-hyperpolarizability (β) due to higher-lying excited states. • Significant oscillator of higher-lying excited states influence β. • Donor-π-acceptor dyads with twisted intramolecular CT state show lower β. • FRET/PET based emission quenching of Donor-π-acceptor dyads. The hyperpolarizabilities often fall short of the fundamental quantum limits. However, in case of 5-(diphenylamino)thiophen-2-yl substituted 1 H -indene based donor-π-acceptor (D-π-A) chromophores, in spite of the preponderance of twisted intramolecular charge transfer state, we find that the first hyperpolarizability is modulated (limited!) due to the possible interference of the higher-lying excited states of significant oscillator strength with the lower-lying excited state. [Display omitted] [ABSTRACT FROM AUTHOR]

The calculation of nuclear electromagnetic sum rules by directly solving for numerous eigenstates in a large basis is numerically challenging and has not been performed for A > 2 nuclei. With the significant progress of high performance computing, we show that calculating sum rules using numerous discretized continuum states obtained with the ab initio no-core shell model in the harmonic oscillator basis is achievable numerically. Specifically, we calculate the 4He electric dipole (E 1) polarizability, that is an inverse energy weighted sum rule, employing the Daejeon16 NN interaction. We demonstrate that the calculations are numerically tractable as the dimension of the basis increases and are convergent. Our results for the 4He electric dipole polarizability are consistent with the most recent experimental data and are compared with those of other theoretical studies employing different techniques and various interactions. [ABSTRACT FROM AUTHOR]

This study focuses on the synthesis and characterization of three azonaphtharylmide dyes, APAS, APASD, and APASTR, using naphthol AS, ASD, and ASTR couplers. The research also observes the presence of a hydrazone tautomer in a DMSO solution. It was characterized through spectroscopic analysis, which revealed three characteristic carbonyl carbon peaks in the 13C NMR spectrum. The calculated low LUMOs (−3.46 eV to −3.54 eV) align closely with experimental calculations (−3.45 eV to −3.48 eV), indicating the potential of these dyes as electron acceptors. Furthermore, the alignment of frontier molecular orbital (FMO) values supports their suitability for electron acceptance. When applied to wool, silk, and polyester materials, these dyes confer UV protection properties, with wool-dyed fabrics achieving a UV Protection Factor (UPF) of 50+. Additionally, these dyes exhibit significantly improved nonlinear optical responses, with beta (β 0) values ranging from 11 × 10−30 to 23 × 10−30 esu and gamma (γ 0) values ranging from 275 × 10−36 to 365 × 10−36 esu, indicating their functionality as nonlinear optical materials. [Display omitted] • Synthesis and characterization of three azonaphtharylmide dyes using naphthol couplers AS, ASD, and ASTR. • Analysis of hydrazone form in a DMSO solution, using 13C NMR spectroscopy.–C. • Possession of electron acceptors potency based on computed (−3.46 eV to −3.54 eV) and experimental (−3.45 eV to −3.48 eV) low LUMOs. • Realisation of efficient UV protection by wool, silk, and polyester achieving a UV Protection Factor (UPF) of 50+. • Significantly improved first order (β 0) and second order(γ) hyperpolarizability values; ranging from 11 to 23 × 10−30 esu and 275 to 365 × 10−36 esu respectively. [ABSTRACT FROM AUTHOR]

The photophysical properties of the [n]helicene (n = 5 and 6, respectively) derivatives were studied with the aid of the DFT calculations. [Display omitted] • Photophysical properties of the [n]helicene (n = 5 and 6, respectively) derivatives were firstly studied. • The electron transition properties of the studied derivatives were assigned. • The relation between substitutions and photophysical properties was established. • The studied derivatives are expected to be bipolar transport materials. • The studied derivatives may be potential excellent candidates for second-order nonlinear materials. Designing and synthesizing nonlinear optical materials with excellent performance has always been a persistent goal pursued by material chemists. In paper, based on the reported [6]heliceno-bis(naphthalimides) 2, four new molecules are designed by introducing 2-dicyanomethylene-1,3-dithiole on the two middle benzene rings of the naphthalimide unit and replacing CH 3 units on the R 1 and R 2 substituents with NH 2 /NO 2 moieties, or their combination. The electronic spectra, reorganization energy and second-order nonlinear optical properties of the reported derivatives 1 and 2, as well as four newly designed derivatives, have been systematically investigated by means of (time-dependent) density functional theory calculations. Frontier molecular orbital analysis, electron excitation analysis, reorganization energy, and the calculation of the static and dynamic first hyperpolarizability all indicate that the studied system is greatly influenced by the number of benzene rings in helicene core and the terminal substituents attached at both ends of helicene core. Further analysis of depolarization, hyperpolarizability density and unit sphere representation reveals the nature of the nonlinear optical response of the studied system. Considering that the studied derivatives all have large static first hyperpolarizabilities (e.g., 210 × 10-30 esu for derivative 5) and small reorganization energy (e.g., 0.092 eV of hole reorganization energy and 0.118 eV of electron reorganization energy for derivative 3), they are expected to become potential nonlinear optical materials with excellent performance and bipolar transport materials. This work contributes to the rational design of high-performance molecules based on [n]helicenes derivatives and further explores their potential applications in optical materials. [ABSTRACT FROM AUTHOR]

• A new fluorine-substituted benzyl triphenylphosphine tetrabromocobaltate(II) was synthesized and characterized. • The FT-IR and Raman spectra analysis were employed to identify the functional groups present in the molecule. • The HOMO-LUMO energy gap explains the interaction of charge transfer in molecules. • Non-linear optical properties were predicted by DFT calculations on the as-prepared crystal. A new organic-inorganic hybrid [4FBzTPP] 2 [CoBr 4 ](1) (4FBzTPP = 4-fluorobenzyltriphenylphosphonium) was synthesized and characterized by X-ray diffraction, DTA-TG measurement, FT-IR and Raman spectroscopies, Scanning Electron Microscope (SEM), Energy Dispersive Spectrometer (EDS) and UV–vis diffuse reflectance spectrum. [4FBzTPP] 2 [CoBr 4 ] crystallized in monoclinic system with P 2 1 / c space group, consisting of two [4FBzTPP]+ cations and one distorted tetrahedral [CoBr 4 ]2− anion. Powder X-ray diffraction analysis confirmed the bulk phase purity and homogeneity of the material. The UV–vis-DRS result indicated that the energy gap value of the electron transition was 1.60 eV, which was quite distant from the calculated value of 1.64 eV. The material showed fluorescent emission at 389 nm, 414 nm, 448 nm, and 495 nm under the excitation of UV light at 380 nm. Theoretical calculations were performed using the density functional theory method to derive the dipole moment and first hyperpolarizability of the as-synthesized molecule. The first hyperpolarizability value (β tot) was more than 11,600 times higher than those of standard KDP crystals, indicating that [4FBzTPP] 2 [CoBr 4 ] was an excellent material for applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• The Ni2+ ions were incorporated into BaZnP 2 O 7 ceramics that were synthesized via solid-state reaction method to improve their performance. • The most optimal microwave dielectric properties were observed for BaZn 0.94 Ni 0.06 P 2 O 7 sintered at 900 °C for 3h: ε r = 7.43, q × f = 102,538 GHz, and τ f = −64 ppm/ °C, and the quality factor was improved to at least 200% of the unsubstituted BaZnP 2 O 7 ceramics. • The lattice energy and band gap were calculated based on the P-V-L theory and DFT, respectively. The results showed that the optimized q × f value (102,538 GHz) of the BaZn 0.94 Ni 0.06 P 2 O 7 ceramics sintered at 900 °C stems from the increased bond energy of P1-O and Zn-O bonds and the larger band gap. In this work, we incorporated Ni2+ ions into BaZnP 2 O 7 ceramics with a low dielectric constant to improve their performance. Enhancement of microwave dielectric properties was observed for BaZn 0.94 Ni 0.06 P 2 O 7 sintered at 900 °C for 3 h: ε r = 7.43(±0.04), Q × f = 102,538(±3012) GHz, and τ f = -64(±2.4) ppm/ °C. XRD, SAED, and EDS mapping indicated that a solid solution was formed in all ceramic samples. The Ni2+ doping promoted grain growth and densification of the samples. The density was a major factor affecting dielectric constant ε r , and the pore-corrected ε rc was explained by the molecular polarizability. The vibrational characteristics were analyzed by Raman and FTIR spectroscopies. The FWHM of Raman peaks had a marked effect on the Q × f and τ f values. Furthermore, the higher lattice energy and larger band gap lead to the higher Q × f value of the BaZn 0.94 Ni 0.06 P 2 O 7 ceramic with lower density. The excellent performance of the prepared ceramics makes them a good candidate material for low-temperature co-fired ceramic technology. [Display omitted] [ABSTRACT FROM AUTHOR]

We report here the optical, photoluminescence (PL), and dielectric properties of Cd 0.40 Ni 0.60 ZnO 2 nanocomposites annealed between 200 and 600 °C. An increase in annealing temperature (T ann) up to 600 °C correlates with a gradual increase in the crystallite and particle sizes. The surface area, pore radius, and pore volume are increased as T ann increases from 200 °C to 300 °C, and then decreased, but still higher than of 200 °C. Similar behaviors were obtained for the absorbance carrier density, photocatlytic efficiency, degradation rate, PL intensity, dielectric constant, dielectric loss, ac conductivity, F-factor, series resistance, and electronic polarizability. While the energy gap, binding energy, impedance of grains and their boundaries, and effective capacitance show an opposite behavior. The relaxation times at the peak of dielectric parameters are between 11.54 and 159.24 ns and between 35.23 and 24273.73 ns, respectively. The Cole-Cole plot shows a single semicircle at T ann < 400 °C and two successive semicircles at T ann > 500 °C. The energy of PL °f visible emissions is independent on the chosen T ann. These findings indicated that the nanocomposite annealed at 300 °C can be used for water purification, telecommunications, solar cells, supercapacitor, and white light-emitting diodes (LEDs). • The impact of annealing temperature on the properties of Cd 0.40 Ni 0.60 ZnO 2 nanocomposites has been investigated. • Although the D and PZ are gradually increase against T ann , an increase in T ann from 200 to 300 °C correlates with an increase in the surface area, followed by a decrease with an increase in T ann to 600 °C. • Similar behaviors were obtained for the carrier density, dielectric constant, dielectric loss, ac conductivity, F-factor, series resistance, electronic polarizability, and PL intensity. An opposite trend could be obtained for the energy gap, binding energy, and effective capacitance. • The energy of PL of visible emissions indicates that PL is independent of the E g of the annealed composite. • It is approved that nanocomposites annealed at 300 or 400 °C are strongly recommended for water purification, telecommunications, solar cells, supercapacitors, and white light-emitting diodes (LEDs). [ABSTRACT FROM AUTHOR]

• The study investigated the relationship between the chemical bond parameters of Li 2 Zn 2 (MoO 4) 3 ceramic and its microwave dielectric properties using the P-V-L theory. • The investigation focused on understanding the relationship between structural parameters and dielectric performance. • Optimal microwave dielectric properties (ε r = 10.38, q × f = 69,400 GHz, and τ f = −72.81 ppm/°C) were achieved at 600 °C. Li 2 Zn 2 (MoO 4) 3 (LZMO) ceramics were prepared via solid-state method. XRD analysis showed LZMO phase had an orthorhombic structure with Pnma space group, representing the only crystalline phase. Ceramic sintered at 600 °C exhibited high relative density (96.2 %) and dense microstructure, demonstrating optimal microwave dielectric properties: ε r = 10.38, Q × f = 69,400 GHz, and τ f = -72.81 ppm/°C. Further investigations revealed close correlation between ε r and polarizability, emphasizing greater influence of relative density on Q × f than packing fraction. Increase in distortion of [Li/ZnO 6 ] octahedra resulted in deterioration of ceramics' τ f. Computation based on P-V-L theory revealed significant impact of ionicity, lattice energy, and bond energy on ε r , Q × f , and τ f , with Mo-O bonding dominating ceramics' microwave dielectric properties. Raman spectroscopy analysis showed majority of Raman bands attributed to vibrational modes of Mo-O bonds. LZMO ceramics have great potential in ULTCC field. [Display omitted] [ABSTRACT FROM AUTHOR]

• Sintering behaviors and microwave dielectric properties of Ba 3 P 4 O 13 ceramics. • A promising dielectric material for low-temperature co-fired ceramic technology (LTCC). • A sudden change in τ f from positive value to negative value. • Discussion of the microwave dielectric properties from the point view of molecular polarizability with Shannon's additive rule. In this study, a Ba 3 P 4 O 13 ceramic was synthesized adopting a conventional solid-state ceramic method. Optimal microwave dielectric properties were obtained in ceramic samples sintered at 840 °C for 4 h with a ε r (permittivity) = 7.9, a Q × f (Q = 1/dielectric loss, f = resonant frequency) = 14,200 GHz (at 11.18 GHz), and a τ f (TCF, temperature coefficient of resonant frequency) = + 48 ppm/°C. τ f value shifted from + 45 ppm/°C to ‒ 31.5 ppm/°C with sintering temperature rising from 860 °C to 900 °C, and this decrease in τ f value was mainly caused by the decomposition of Ba 3 P 4 O 13 into BaP 2 O 6 and Ba 2 P 2 O 7. Furthermore, a ceramic sample sintered at 890 °C achieved a near zero τ f (− 1.3 ppm/°C), together with a ε r = 7.7 and a Q × f = 13,000 GHz (at 11.44 GHz). Ba 3 P 4 O 13 ceramic has demonstrated potential as a material suitable for low-temperature co-fired ceramic technology (LTCC). [Display omitted] [ABSTRACT FROM AUTHOR]

This study describes the spintronic and optoelectronic improvements upon Eu substitution in Zn atomic site of the nanostructure ZnS thin films. The electron beam deposition technique has been used to deposit a series of Zn 1-x Eu x S thin films on a glass substrate with different Eu dopants (x = 0, 0.01, 0.03, 0.05, and 0.08). The nanostructure nature of the Eu-doped ZnS thin film has been confirmed from structural and morphology studies performed by the X-ray diffraction (XRD) and atomic force microscope (AFM) measurements. XRD investigations further show a hexagonal-type structure with no detectable extra phases with the lattice parameter c increasing, while a decrease linearly with increasing Eu-dopant in the ZnS hosted lattice. The microstructures analysis reveals a reduction in the mean crystallite size and increasing in the lattice strain of the films with rising Eu doping. The Fourier transform infrared spectra display the existence of chemical bonds in the thin films whereas photoluminescence reveals near-band edge emission. The linear optical parameters were obtained from the analysis of the transmission data measured by the spectrophotometer technique. The results reveal that the band gap energy (E g O p t ) reduces by raising ohe Eu doping ratio, which is ascribed to the structural deformation (strain and/or defects) confirmed from structural analysis, density of localized states and PL measurements. The index of refraction n was calculated using the Swanepoel method. The values were found to increase as the level of Eu doping grows, which is associated with the rise in polarizability. Wemple and DiDomenico's (WDD) model was utilized to compute the dispersive and oscillator energies (E o , and E d) , the nonlinear absorption coefficient β c , nonlinear refractive index n2 , and nonlinear optical susceptibility χ 3 . The results demonstrate that the adjustability of E g O p t , E o , and E d of ZnS: Eu films is conducted to improve the nonlinear optical characteristics, providing it well-suited for optoelectronic device implementations. On the other hand, ZnS doped with Eu film displays inherent ferromagnetic properties at room temperature, as evidenced by the results of the magnetic investigation. This finding could be attributed to the presence of sulphur defects (vacancies), as supported by photoluminescence (PL) measurements, which lead to the creation of the bound magnetic polaron. These discoveries indicate the potential of utilizing Eu-doped ZnS film in the effective development of spintronic devices. [Display omitted] • Electron beam Eu-doped ZnS films have been investigated structurally, morphologically, optically, and magnetically. • Hexagonal-type structure behavior for the Eu-doped ZnS films is observed with nanostructure nature. • The adjustability of E g O p t , E o , and E d of ZnS: Eu films is conducted to improve the optoelectronic characteristics. • Eu-doped ZnS films are a viable spintronics device candidate due to the observed room temperature ferromagnetic behavior. [ABSTRACT FROM AUTHOR]

Highly transparent novel Gd 2 Sn 2 O 7 pyrochlore ceramics, for the first time, were successfully fabricated by means of oxygen-assisted pressureless sintering. First-principles calculations and experimental test analysis revealed that the polycrystalline Gd 2 Sn 2 O 7 bulk material had a direct bandgap of ∼3.8 eV, low phonon energy of ∼502 cm−1, a high refractive index of ∼2.02 at 633 nm, a large Abbe's number of ∼32.7, optical basicity of 1.011 ± 0.015, and an oxygen ion polarizability of 2.53 ± 0.06 Å3. Al 2 O 3 was observed to be a beneficial additive for Gd 2 Sn 2 O 7 ceramic sintering, with an optimum concentration of 0.3 at.%. Al3+ substantially penetrated the octahedral interstice formed by Sn−O polyhedral to yield the interstitial Al i · · · defect, leading to lattice expansion. The point defect effect and solute drag mechanism jointly contributed to sintering densification. The grain boundary of the pure Gd 2 Sn 2 O 7 ceramic was quite clean with a width of ∼1.0 nm, while a 0.3 at.% Al3+ dopant broadened the grain boundary to ∼10.8 nm. The best Gd 2 Sn 2 O 7 ceramic sample exhibited a high transparency of ∼75.1 % at 633 nm and a fine average grain size of ∼3.2 μm. Upon UV excitation, the bulk samples presented green emission centering at ∼470 nm deriving from the oxygen-vacancy defect. The Al 2 O 3 dopants enhanced the photoluminescence intensity and shortened the fluorescence lifetime. The cathodoluminescence spectra emitted a white light similar to sunlight, which covered almost the full visible spectrum. The cathodoluminescence intensity also increased as the acceleration voltage increased, while the emission intensity from the grain boundary was slightly higher than that from the grain interior at each voltage level. [Display omitted] [ABSTRACT FROM AUTHOR]

The development of various industries and technologies necessitates a greater utilization of ionizing radiation, such as gamma rays. Herein, we investigate the shielding parameters and the stability of the optical parameters of sodium alumino-borate glasses against gamma rays by different iron oxide (Fe 2 O 3) additives. We found that the Fe 2 O 3 additives improved the shielding parameters. Moreover, the influence of various doses of γ rays (50, 100, and 150 kGy) on the optical characteristics of the performed glasses was studied. For example, the influence of gamma doses on the optical absorbance (A), optical band gap (E g), Urbach energy (E U), refractive index (n o), electronegativity (X), electron polarizability (α o), and nonlinear refractive index (n 2). The optical absorbance of all glass samples increased, particularly in the visible range, with further irradiation. Furthermore, the reduced optical band gap and Urbach energy values grow as the gamma irradiation increases, which are attributed to the increased number of donor centres. Conversely, an investigation was conducted on the ability of the material to protect against radiation. We found that the Fe 2 O 3 additives improved the shielding parameters. Furthermore, the half-value layer results of the glassy samples in question were compared to those of conventional radiation shielding materials and glasses. Therefore, the glass samples work better at blocking radiation than conventional window glass when employed for radiation shielding purposes. • Optical parameters of sodium alumino-borate glasses against gamma rays by different iron oxide (Fe 2 O 3) additives have been studied. • The influence of different doses of gamma rays (50, 100 and 150 kGy) on the optical properties of the prepared glasses has been studied. • Optical absorbance of all glass samples increased, particularly in the visible range with increasing gamma irradiation. • Fe 2 O 3 additives improved the shielding parameters. • Prepared glasses work better at blocking radiation than commercial window glass when used in radiation-shielding situations. [ABSTRACT FROM AUTHOR]

The magnetic proximity effect in Bi 2 Se 3 (BS)/La 0.7 Sr 0.3 MnO 3 (LSMO) heterostructures is studied by first-principles calculations based on the density functional theory (DFT). Two heterogeneous structures LSMO (La, Sr, O termination layer, labeled as LaSrO)/BS and LSMO (Mn, O termination layer, labeled as MnO 2)/BS are configured. In the LaSrO/BS system, the larger interfacial distance (2.88 Å) and higher interfacial binding energy (−6.36 eV) indicate a greater degree of stability for this structure. The spin polarization density distribution and spin magnetic moment results show BS can be effectively magnetized in both heterostructures. The magnetic coupling effect and observed charge transfer in MnO 2 /BS are more pronounced, suggesting potential differences in the magnetic exchange mechanisms between LaSrO/BS and MnO 2 /BS. The projected density of states (PDOS) and spin polarizability suggest that electron exchange and orbital hybridization between Mn-3 d orbitals and BS play a crucial role in inducing magnetic order in BS. In MnO 2 /BS, the magnetic proximity effect is stronger, and more spin electron transfer between Mn- d and Se- p orbital of BS. These results may promote the application of TIs in the spintronic devices field. • Molecular dynamics simulations evaluate the thermodynamic stability of different interfacial termination layers of LSMO. • The magnetic coupling mechanism at the interface with different interfacial termination layers of LSMO was discovered through calculations. • The crucial factor for a net magnetic moment via a magnetic substrate is revealed through spin polarizability calculation. [ABSTRACT FROM AUTHOR]

• Quantum chemical simulations using DFT and vibrational analysis were performed. • Molecular interactions with several solvents were investigated. • Molecular reactive centers discovered using FUKUI, dual descriptors, and MEP analysis. • Multiwfn analysis like ELF, LOL, and ALIE depict electron density and localization. • Docking with E. coli proteins demonstrated the inhibitor action of the compound. Density functional quantum mechanical research yield a comprehensive theoretical approach on the selected organic molecule of 9,9-dihydroxynanoic acid. The DFT approach is implemented to optimise the molecular structure. The geometrical parameters of molecule were calculated. The vibrational spectrum studies were done with FT-IR and FT-Raman and their results were investigated. VEDA software is utilised to simulate PED for the basic vibrational frequencies in order to find all the vibration modes. UV–Vis analysis is performed for the gaseous phase and on solvent phases such as water, ethanol, ethyl ethanoate, acetone, and DMSO by TD-DFT-B3LYP with 6-311++G (d,p), and band gap energies are calculated. FMO investigations reported analysing the compound energy gap, softness, hardness, and electrophilicity index in gaseous phase along with a variety solvent phase. To further understand the molecule's reactive areas, Mulliken atomic charge evaluation, Fukui functions, and dual descriptors were conceptually investigated. The electro static MEP map of the compound in distinct solvent phases is provided in order to comprehend the molecular shape, size, and reactive region. The molecule's hyperpolarizability is observed to be 201.8 a.u for gas, 146.6 a.u for acetone, 138.9 a.u for DMSO, 136.3 a.u for water, and 169.8 a.u for ethyl ethanoate, will supports the molecule is good NLO material. The donor acceptor interaction has been explored so as to explain the intramolecular hyper conjugative interaction and stability. To understand the topology Multiwfn analysis like ELF, LOL and ALIE were done. The E.coli proteins are downloaded from the PDB database and fictitiously docked with our selected ligand molecule using Auto Dock software to determine hydrogen bonding and binding energy. [ABSTRACT FROM AUTHOR]