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This study investigates the potential use of phosphomolybdic acid (POM) as an adsorbate for hazardous organic gases (CH3X, where X = F, Cl, and Br). Density functional theory (DFT) is employed to analyze the interaction between POM and the gases. Structural optimization using the TPSSh/Lanl2Dz level of theory is performed to determine the stable configurations. The adsorption energy of CH3X on POM is calculated to understand the adsorption capabilities and identify the most favorable complex. The results show that CH3F/POM has two optimal adsorption sites, while CH3Br/POM has a larger bond distance and stronger adsorption energy. CH3Cl/POM exhibits three bonding sites. The HOMO-LUMO energy difference decreases after binding, indicating improved conductivity. QTAIM, bond order, and NCI analysis reveal the inter- and intramolecular interactions and bond characteristics. Overall, POM is found to be suitable for adsorbing these gases, especially CH3Br. [ABSTRACT FROM AUTHOR]

In this study, we developed and explored a methodical image augmentation technique for swimmer localisation in northern German outdoor lake environments. When it comes to enhancing swimmer safety, a main issue we have to deal with is the lack of real-world training data of such outdoor environments. Natural lighting changes, dynamic water textures, and barely visible swimming persons are key issues to address. We account for these difficulties by adopting an effective background removal technique with available training data. This allows us to edit swimmers into natural environment backgrounds for use in subsequent image augmentation. We created 17 training datasets with real images, synthetic images, and a mixture of both to investigate different aspects and characteristics of the proposed approach. The datasets were used to train YOLO architectures for possible future applications in real-time detection. The trained frameworks were then tested and evaluated on outdoor environment imagery acquired using a safety drone to investigate and confirm their usefulness for outdoor swimmer localisation. [ABSTRACT FROM AUTHOR]

Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface. [ABSTRACT FROM AUTHOR]

We have investigated the potential energy curves (PECs) of the LiN heteronuclear diatomic molecule, including its ionic species LiN+ and LiN−, using explicitly correlated multi‐reference configuration interaction (MRCI‐F12) calculations in conjunction with the correlation consistent quintuple‐휁 basis set. The effect of core–valence correlation, scalar relativistic effects, and the size of the basis sets has been investigated. A comprehensive set of spectroscopic constants determined based on the above‐mentioned calculations are also reported for the lowest electronic states and all systems, including dissociation energies, harmonic and anharmonic vibrational frequencies, and rotational constants. Additional parameters, such as the dipole moments, equilibrium spin‐orbit constants, excitation energies, and rovibrational energy levels, are also documented. We found that the three triplet states of LiN, namely, X 3∑−, A 3Π, and 2 3∑−, exhibit substantial potential wells in the PEC diagrams, while the quintet states are repulsive in nature. The ground state of the anion also shows a deep potential well in the vicinity of its equilibrium geometry. In contrast, the ground and excited states of the cation are very loosely bound. Charge transfer properties of each of these states are also analyzed to obtain an in‐depth understanding of the interatomic interactions. We found that the core–valence correlation has a substantial effect on the calculated spectroscopic constants. [ABSTRACT FROM AUTHOR]

We reported a three-component, simple, one-pot, and novel method for the synthesis of 1,2,4-triazol-3-selones from the condensation of potassium selenocyanate and aroyl chlorides with furan-2-carbohydrazide at room temperature. The structures of the compounds were deduced from elemental analysis and their IR, 1H NMR, and 13C NMR spectra. This new protocol offers advantages such as mild reaction conditions, easy work-up, and high yields. This prompted us to establish a novel 1,2,4-triazole ring formation method to find promising bioactive 1,2,4-triazole compounds. They are found to have exhibit diverse pharmacological properties. [ABSTRACT FROM AUTHOR]

This paper addresses a linear programming problem with interval right-hand sides, forming a family of linear programs associated with each realization of the interval data. The paper focuses on the outcome range problem, which seeks the range of an additional function—termed the outcome function—over all possible optimal solutions of such linear programs. We explore the problem's applicability in diverse contexts, discuss its connections to certain existing problems, and analyze its computational complexity and theoretical foundations. Given the inherent computational challenges, we propose three heuristics to solve the problem. The first heuristic employs a reformulation–linearization technique (RLT) to obtain an outer approximation of the range of the outcome function. We also present two algorithms—a gradient-restoration-based approach (GI) and a bases inspection method (BI)—for computing an inner approximation of the range. Computational experiments illustrate the competitive advantage of our proposed approaches versus off-the-shelf solvers. The GI and BI methods present promising results in finding a cheap but tight inner approximation, while the performance of the RLT technique decreases as problem size and uncertainty increase. [ABSTRACT FROM AUTHOR]

This study explores intermolecular interactions between the polyoxometalate (POM) compound, decatungstate acid, and CX2O (X=H, F, Cl, and Br). Initial optimizations were conducted using the PBE0 and M06‐2X /Lanl2DZ level of theory, renowned for adsorption studies. Computational results revealed a notable sequential increase in binding affinity for reactive compounds on POM surfaces optimized with PBE0, TPSSH, M06‐2X, CAM‐B3LYP, and ωB97XD/Lanl2Dz methods. Interestingly, the findings indicated a high binding affinity between reactive compounds and POM surfaces, affirming M06‐2X functional suitability for studying decatungstate acid interactions. Additionally, adsorption energy (Eads) values were negative, indicating stable adsorption processes. Careful examination of quantum theory of atoms in molecules (QTAIM), natural charge calculations, and hybridization calculations unveiled impressive intermolecular interactions, with non‐covalent interactions (NCIs) revealing deep blue iso‐surfaces in (CH2O@POM) and (CF2O@POM) complexes, indicating significant electrostatic force of interaction and presence of hydrogen bond interactions, enhancing POM surface's gas interaction capacity and smooth sensing. The analyzed complexes displayed slight increases in HOMO‐LUMO energy gap compared to POM, with the order of increase as follows: CH2O@POM (0.0819 eV)>CF2O@POM (0.0772 eV)>CBr2O@POM (0.0747 eV)>CCl2O@POM (0.0705 eV), suggesting POM′s suitability as an adsorbent. The study's major findings reveal the effective adsorption of CBr2O and CH2O facilitated by hydrogen bond interactions on the POM surface, making decatungstate acid a potential adsorbent for removing polluting gases from the atmosphere. [ABSTRACT FROM AUTHOR]

Background: We aimed to assess the in vitro effects of the green synthesized silver nanoparticles (Ag NPs) via Thymus vulgaris (thyme) against Leishmania major infection. Methods: We have prepared T. vulgalis silver nanoparticles (TSNPs) by adding thyme extract to the silver nitrate aqueous solution (0.2 mM), and evaluated their antileishmanial activity. The viability of L. major promastigotes was assessed in the presence of various concentrations of TSNPs by direct counting after 24 h. The MTT assay was used to identify the viability of promastigotes. The same procedures were assessed in uninfected macrophage cells. The apoptotic effects of nanoparticles on L. major promastigotes were determined by flow cytometry assay using annexin staining. To evaluate anti-amastigotes activity of TSNPs, light microscopic observation was used to determine the number of parasites within the macrophages in each well. Results: The effect of TSNPs on promastigotes and amastigotes of L. major was effective and had a reverse relationship with its concentration. TSNPs, inhibited the growth rate of L. major amastigotes and, the IC50 value of these nanoparticles was estimated 3.02 µg/mL (28 µM) after 72h. The results of flow cytometry showed that the toxic effects of TSNPs on promastigotes after 24 hours were statistically significant (P<0.05) and showed 69.51% of apoptosis. Conclusion: TSNPs had an inhibitor effect on promastigote and amastigote forms of L. major in vitro. It might be considered as a candidate for the treatment of this infection. [ABSTRACT FROM AUTHOR]

The emergence of hydrogen storage materials has drawn a lot of insurmountable attention in the scientific community due to the burgeoning demand for energy. As hydrogen not only performs well in various processes but can also be used as a source of alternative energy when paired with a cell technology like a fuel cell, it has gained increased significance. Herein, efforts are being undertaken to create effective hydrogen storage materials based on Ca 12 O 12 nanocages that have been endohedrally encapsulated with transition metals (TMs) (zinc, cadmium, and mercury). The synthesis of endohedrally doped Ca 12 O 12 is a complex process that involves solid-state reaction and diffusion of the modelled dopant atoms (zinc, cadmium, and mercury) into the internal cage. Thus, DFT calculations herein provide valuable insights into the underlying mechanisms and properties of the resulting doped materials. For all the systems under study, quantum chemical calculations were carried out using density functional theory (DFT) and time-dependent DFT at the PBE0/def2SVP level of theory. The adsorption energies of 10H 2 @ Ca 12 O 12 , 10H 2 @ZndopCa 12 O 12 , 10H 2 @CddopCa 12 O 12 , and 10H 2 @HgdopCa 12 O 12 systems were obtained in the range of −34.47 to 130.86 kcal/mol respectively and portrayed the efficient adsorption of H 2 on the metal-encapsulated systems. Also, considerable stabilization of the systems was obtained with higher charge separation which evidently correlates with the adsorption energy parametric values. Strong hydrogen bond and van der waals interaction was observed as the dominant interactions with a considerable binding energy of −9.72 kcal/mol. The proposed designed H 2 -adsorbed metal-encapsulated Ca 12 O 12 systems are effective systems for designing time-ahead hydrogen storage materials, according to the results of all investigations and global descriptions of reactivity. [Display omitted] • DFT study of metal doped Ca 12 O 12 for hydrogen storage at PBE0/def2SVP method. • The adsorption energies portrayed the efficient adsorption of H 2 on the metal-encapsulated systems. • Strong hydrogen bond and van der waals interaction was observed as the dominant interactions. • Designed H 2 -adsorbed metal-encapsulated Ca 12 O 12 systems are effective systems. • The results of all investigations and global descriptions of reactivity. [ABSTRACT FROM AUTHOR]

Objective(s): Immunotherapy has changed the landscape of oncology over the last decade and has become a standard of care for various cancers. Researchers previously demonstrated that B16-F10 melanoma in C57Bl6 mice is resistant to immune checkpoint inhibitors. The goal of this study was to investigate how anti-PD1 antibodies functioned in combination with a new antimicrobial peptide (AMP) called moronecidin-like peptide (MLP). Materials and Methods: We studied the cytotoxic effect of AMP on the B10-F16 tumor cell line with the MTT experiment. The necrotic and apoptotic cells were determined by Presidium iodide (PI) /Annexin V staining and flow cytometry-based methods. Mice were inoculated subcutaneously with B10-F16 tumor cells in the mammary gland. Each group was sacrificed two weeks after the last injection to examine tumor-specific CD8+ T cell responses using flow cytometry. Results: Annexin V and PI staining assay revealed that MPL significantly induces apoptosis in B16F10 cells. It should be noted that MLP in combination with anti-PD-1 improved antigen-specific T-cell responses synergistically (P=0.01) when compared with respective monotherapy. Furthermore, when compared with the respective monotherapies, combination therapy significantly controlled tumor growth in B10-F16 tumor cells and increased survival rate. Conclusion: Treatments with anti-PD-1 inhibitors alone had only a minor effect on tumor size, whereas combination therapy resulted in significant tumor growth control and increased animal survival. MLP therapy combined with anti-PD-1 antibody improves anti-tumor immune response in addition to inducing tumor cell apoptosis. As a result, the evidence suggests that intratumoral injection of MPL can improve anti-PD-1 antibody antitumor response. [ABSTRACT FROM AUTHOR]

Context: The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor–donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives. Methods: To optimize the geometric structures, the study used four different functionals (B3LYP, CAM-B3LYP, MPW1PW91, and ɷB97XD) along with a double zeta valence basis set 6-31G(d, p) basis set. The study compared the results of the tailored derivatives with a reference molecule (R-P2F) to determine improvements in performance. The light harvesting efficiency of the molecules was analyzed by performing simulations in the gas and solvent phases (chloroform) based on the spectral overlap between the solar irradiance and the absorption spectra of the molecules. The open-circuit voltage (VOC) of each molecule was also analyzed, representing the maximum voltage that can be obtained from the cell under illuminated conditions. The findings indicated that the M1-P2F designed derivative is a more effective, with energy gap of 2.14 eV, and suitable candidate for non-fullerene organic solar cell application, based on various analyses such as power conversion efficiency, quantum chemical reactivity parameters, and electronic features. [ABSTRACT FROM AUTHOR]

Herein, a compound has been developed via melt blending and curing of poly(styrene–ethylene butylene–styrene) triblock copolymer (SEBS) with silicone rubber (SR). The cure characteristics, mechanical, thermal, and dynamic mechanical properties of the SR/SEBS blends of different mass ratios (100/0, 90/10, 75/25, 50/50, 25/75, and 0/100) are investigated. The cure characteristics reveal that the crosslinking and cure rate of SEBS are lower than SR. The cure rate of SEBS is 0.35 dN.m/min, while it is 15.35 dN.m/min for SR. Also, in the blends, as the content of SR increased, the crosslinking and cure rate of the blends show an upward trend. The results of mechanical properties indicate that the presence of SEBS with a formed (simultaneously physical and chemical) double network can strengthen the mechanical properties of SR, as the tensile strength and elongation at break of the blends improve by increasing the content of SEBS. It is found that adding 25% of SEBS to SR enhances the tensile strength and elongation at break of the SR blend from 5.66 to 7.56 MPa and from 116 to 185%, respectively. Thermogravimetry demonstrates the better thermal stability of SR than SEBS and the blends. The obtained primary thermal parameters reveal that the thermal stability of the SEBS phase in the blends improves with growing the SR content. Dynamic mechanical thermal analysis exhibits two loss tangent peaks for SEBS at 119.61 and − 45.36 °C, which are related to the glass transition temperatures of polystyrene (as a physical crosslinker phase) and ethylene–butylene blocks, respectively. Also, two peaks are observed for SR at − 37.16 and − 134.16 °C. Differential scanning calorimetry confirms that the two temperatures are related to the melting and glass transition temperatures of SR, respectively. [ABSTRACT FROM AUTHOR]

Whey-less cheese (WLC) containing different concentrations (1% and 2%) of purple carrot powder (PCP) was produced, then its physical, chemical, and sensorial characteristics were investigated during a six-week storage period (SP). The PCP-2% sample showed the highest total phenolic content at the beginning of the SP (163.58 mg gallic acid/100 g) and achieved the highest overall acceptance (3.95). Total anthocyanin content and a ∗ value were statistically stable during the SP. The antioxidant activity for PCP-2% was enhanced. Fortified WLC samples showed less hardness compared to the control. The results indicated that fortification of WLC with PCP could improve properties, and due to the acylated anthocyanins provided by PCP, the color remained constant during the SP. Furthermore, bioactive components of milk are preserved in WLC. Also, it is more cost-efficient and environmentally friendly. In conclusion, WLC fortified with PCP can be suggested as a dairy product with significant improved properties. [ABSTRACT FROM AUTHOR]

A high concentration of trimethylamine (TMA) in the body can be converted to trimethylamine N-oxide (TMAO), which is a well-known proatherogenic substance capable of accelerating atherosclerosis disease in humans. Hence, there is a pressing need for the development of fast, accurate and reliable nanomaterials for the detection of TMA. In this study, the interaction of TMA with aluminium nitride nanotube (AlNNT) and gallium-doped aluminium nitride nanotube (AlNGaNT) was investigated using density functional theory at the M06-2X, B3LYP, ωB97XD at 6-311G(d)/6-31G(d) levels of theory. The results of the interaction energy between AlNGaNT and TMA for the 6-31G(d) increased remarkable in the order of M06-2X: −1.57 < B3LYP-D3:1.58 < ωB97XD: 1.89 kcal mol−1, while the 6-311G(d) showed higher interaction energy in the order of B3LYP-D3: −1.96 < M06-2X: −1.99 < ωB97XD: −2.03 kcal mol−1. Generally, the interaction of TMA with AlNNT and AlNGaNT increases the global reactivity parameter. From topological, a strong interaction was observed from −0.010 to −0.050 a.u. for signλ2(r)ρ(r) function and 0.000 to 0.00 to 0.400 for aRDG in TMA/AlNGaNT, where at signλ2(r)ρ(r) more scattered plot was observed between −0.050 to −0.020 a.u. While the small scattered plot was observed for TMA/AlNGaNT at 0.00 to −0.010 a.u. for signλ2(r)ρ(r) and aRDG of 0.00 to 0.400. Therefore, it was proposed that an electrostatic interaction is the mechanism between TMA and the AlNNC, and the strength of the interaction increase with the addition of Ga-atom as in AlNGaNT. [ABSTRACT FROM AUTHOR]

Objective: Some cationic anti-microbial peptides show a wide range of cytotoxic action versus malignant cells, which may lead to developing a novel group of antitumor medications. In the present study, the anticancer activity of pleurocidin-like peptide WF3 isoform X2 (AMP-WF3), from the Poecilia Mexicana fish, against leukemic cell line Jurkat was evaluated, and the cytotoxicity compared with the effects on normal cells, including peripheral blood mononuclear cells (PBMCs) and human dermal fibroblast (HDF) cells. Materials and Methods: In this experimental study, cells were treated with various dosages of AMP-WF3 for 24 hours. Using methyl thiazole tetrazolium salt reduction (MTT test), the effects of the AMP-WF3 on cell viability and toxicity were evaluated. The impact of this peptide on apoptotic pathways was examined using flow cytometry and Annexin V-PI stains. Additionally, the relative expression of the P53, P21, and BCL-2 genes was evaluated using a real-time polymerase chain reaction. Results: The Jurkat cell line was more susceptible to AMP-WF3 cytotoxicity [half-maximal inhibitory concentration (IC50)=50 μM], while normal cells (PBMCs and HDF) were less susceptible. Flow cytometry verified that the apoptotic activity of AMP-WF3 on Jurkat cells was significantly higher than that of HDF and PBMCs. Peptide-treated Jurkat cells were associated with increased expression of P21, and P53 genes. In contrast, the changes in P21, P53, and BCL-2 genes differed in PBMCs and HDF cells. In HDF cells, simultaneous increase of P21, P53, and BCL-2, and in PBMCs, only the increase of BCL-2 was observed. Conclusion: Our research showed that AMP-WF3 could be developed as a novel treatment agent with minimum side effects for ALL patients. [ABSTRACT FROM AUTHOR]

Applying density functional theory (DFT), an attempt has been made to investigate the intermolecular interactions between the serine amino acid and pristine boron nitride, Al-doped boron nitride, and carbon boron nitride nanotubes (BNNT, BNAlNT, and BC2NNT, respectively). One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) were consistent and favored physical adsorption in all systems. Al-doped nanotube provides more adsorption energy than others. The HOMO–LUMO energy gaps were as follows: BNNT: 6.545, BNAlNT: 8.127, and BC2NNT: 7.027 eV at B3LYP-D3/6-311G (d) model chemistry. The adsorption sensitivity increased when an amino acid molecule interacted with doped BNNT and could be used to design a nanocarrier for serine amino acid. [ABSTRACT FROM AUTHOR]

Context: Density functional theory (DFT) method was employed to investigate the electronic structure properties, excited state dynamics, charge transfer, and photovoltaic potential of benzo [1,2,5] thiadiazole fused to 3,7-dimethyl-3a,6,7,7b-tetrahydro-5H-thieno[2′,3′:4,5]thieno[3,2-b]pyrrole to form 3,9,12,13-tetramethyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2″,3″:4,5]pyrrolo[3.2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole as the acceptor (A), bridge with thiophene as π-spacer to the donor moieties (D) which are 2,3-dihydrobenzo [b]thiophene-6-carboxylic acid (M4) and functionalized R, M1, M2, M3, and M5 to give a D-π-A-π-D. Here is the reverse combination for our molecules: the A-π-D-π-A type of chromophore configuration. It is also observed that tuning the dono-bridge configuration significantly increases the ease of charge transfer as the energy gap decreases in the order of 1.29 eV in M4 < 1.59 eV in M3 < 1.67 eV < 1.99 in M2 and 2.06 eV. The reorganization energy (RE) of M3 (0.0031) and M5 (0.0031) indicates an increase in the order of M3 > M5 > R > M2 > M4 > M1. The HOMO-LUMO indicates that the reactivity decreased, while the stability increased for the reference R at 0.990 eV, compared to the designed molecules M1–M5, with M1 being the least stable at 0.970 eV, while M4 exhibited the highest stability at 1.550 eV. The stability of the designed molecule decreased in the order of M4:1.550 > M3:1.257 > M5:1.197 > M2:1.010 > M1:0.970. Therefore, all results point to the electron-deficient core as an effective end-capped electron acceptor in M1–M5 compounds. As the ideal pair for successfully optimizing optoelectronic properties by reducing the HOMO-LUMO energy levels, reorganization energy, and binding energy and enhancing the absorption maximum and open-circuit voltage values in these designed molecules. Methods: DFT and TDDFT calculations were performed with Gaussian 16 program. The modelled compounds were optimized fully using the CAM-B3LYP, WB97XD, B3LYP, and MPW1PW91 functionals with the 6-31 G (d,p) basis set. The graphs for the density of states were plotted using the PyMOlyze software. Other molecular properties like the transition density matrix (TDM) and electron density difference maps (EDD) were rendered via the Multiwfn software. [ABSTRACT FROM AUTHOR]

We reported a three-component, simple, one-pot, and novel method for the synthesis of 1,2,4-triazole-3-selones from the condensation of potassium selenocyanate and aroyl chlorides with ethyl carbazate at room temperature. The structures of the compounds were deduced from elemental analysis and their IR, 1H,13C, and 77Se NMR NMR spectra. This new protocol offers advantages such as mild reaction conditions, easy work-up, and high yields. [ABSTRACT FROM AUTHOR]

Herein, the aim of this work was to investigate the intermolecular interactions between polyoxometalate (POMs) as a drug‐delivery system with nitrosourea at different sites: CH3, COOH, NH2, NO2 and OCH3 using density functional theory (DFT) at the M062X/LanL2DZ level of theory. The result showed that, the lowest bond lengths recorded for the adsorbate and the nanocage were 1.40Å, 1.64Å, 1.40Å and 1.57Å for NU/POM(CH3), NU/POM(NH2), NU/POM(NO2) and NU/POM(OCH3) respectively. The NU/POM(NO2) system had the highest adsorption energy in the three phases: −32.039, −26.95, and −29.38 kcal/mol for gas, solvent, and benzene respectively and the lowest was shown in NU/POM(OCH3) with −14.10, −10.33, −12.29 kcal/mol. The energy gap was found to be the highest in NU/POM(NO2) with 5.061eV followed by NU/POM and NU/POM(COOH) 4.020eV and 4.003eV respectively. It has been clearly shown that NU/POM(NO2) density peak in the Highest occupied molecular orbital and Lowest unoccupied molecular orbital (HOMO/LUMO) plot was above 5 and this go in line with the electronic properties possessing a stable nature. In the NBO analysis, after adsorption of the nitrosourea (NU), the NU/POM(NO2) system recorded the highest energy with 1309.42 kcal/mol and the lowest in NU/POM(OCH3) with 921.75 kcal/mol. The system with NO2 possess more stability, chemical hardness, electrophilicity index and strong interactions. It has a better surface interaction than other compounds found in Nitrosourea. [ABSTRACT FROM AUTHOR]

Experimental measurements of thermophysical properties including densities (ρ) and dynamic viscosities (η) at temperature 298.15 K and pressure 87 kPa were performed for the binary mixtures benzene (1) + cyclohexane (2), benzene (1) + N,N-dimethylacetamide (2), and cyclohexane (1) + N,N-dimethylacetamide (2) as well as the ternary mixture of benzene (1) + cyclohexane (2) + N,N-dimethylacetamide (3). The experimental data have been utilized to extract the derived properties, such as excess molar volume (VE) and viscosity deviation (Δη). The data obtained from two-component mixtures were used to fit the parameters of the Redlich–Kister polynomial equation. Also, in addition to the binary mixtures data, the parameters of the Cibulka equation were fitted using the experimental data obtained from the ternary mixtures measurements. Consequently, the adjusted parameters, as well as the fitting standard deviations, were reported. Moreover, for further validation of the viscosity of the binary mixtures the McAllister three-body interaction model for kinematic viscosity (ν) and Grunberg–Nissan model for dynamic viscosity was examined. Derived properties were used to understand the nature of intermolecular interactions between components participating in these solutions. [ABSTRACT FROM AUTHOR]

Speech is a user-friendly signal for identity recognition with low computational complexity and implementation cost. However, the use of speech samples to identify persons involves several limitations, such as degraded performance in real environments due to the presence of different noises and channel effects. In recent years, deep neural network (DNN)-based approaches have provided good results in speaker verification and outperformed the i-vector based methods. The x-vector is a DNN-based speaker embedding that, in combination with probabilistic linear discriminant analysis (PLDA), increases both the accuracy and robustness of speaker verification systems. In this paper, we propose weighted x-vectors as a method for enhancing the speaker verification system in both clean and noisy environments. It exploits the statistical properties of target speaker enrollment x-vectors for weighting the test x-vector to enhance the scoring accuracy and thus the whole verification system. Experiments were conducted using the VoxCeleb dataset, MFCC feature vectors, and PLDA scoring method. The VoxCeleb is a large-scale dataset that contains real-world short-duration speech samples from over 6,000 speakers. Multicondition training for LDA and PLDA was also employed to improve the system's performance under mismatched noisy circumstances. The findings showed that using weighted x-vectors led to 18% and 10% reductions in equal error rate (EER) term for clean and noisy conditions, respectively. Also, the experiments show that the increase of the number of enrollment x-vectors results in superior performance of the proposed method. [ABSTRACT FROM AUTHOR]

Type I hypersensitivity (allergic reaction) is an unsuitable or overreactive immune response to an allergen due to cross-link immunoglobulin E (IgE) antibodies bound to its high-affinity IgE receptors (FcεRIs) on effector cells. It is needless to say that at least two epitopes on allergens are required to the successful and effective cross-linking. There are some reports pointing to small proteins with only one IgE epitope could cross-link FcεRI-bound IgE through homo-oligomerization which provides two same IgE epitopes. Therefore, oligomerization of allergens plays an indisputable role in the allergenic feature and stability of allergens. In this regard, we review the signaling capacity of the B cell receptor (BCR) complex and cross-linking of FcεRI which results in the synthesis of allergen-specific IgE. This review also discusses the protein-protein interactions involved in the oligomerization of allergens and provide some explanations about the oligomerization of some well-known allergens, such as calcium-binding allergens, Alt a 1, Bet v 1, Der p 1, Per a3, and Fel d 1, along with the effects of their concentrations on dimerization. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between acrolein (C3H4O) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The sensitivity of the adsorption increased when a gas molecule interacted with doped C60, and this capability could be used to design nanosensors to detect acrolein gas. [ABSTRACT FROM AUTHOR]

Self-burning is one way that some people choose to commit suicide, and it has been seen in many nations. This problem is considered as an uncommon method in developed countries and a common method of suicide in developing countries. The present study aimed to identify the factors associated with self-burning among Iranian women in reproductive age. This case-control study was conducted among 228 (57 cases and 171 controls) women in reproductive age from the Imam Khomeini Hospital of Ilam. A self-report questionnaire was used to determine factors associated with self-burning, including job status, domestic violence, mental health status, education levels, smoking and alcohol use, forced marriage, socioeconomic status, drug history, and family history of self-burning. Data analysis was performed using simple and multiple logistic regression to control the effects of possible confounders. There was a significant positive association between self-burning and being unemployed and a housewife. Also, the presence of self-burning was increasingly associated with high domestic violence and having history of forced marriage and decreasingly associated with post-diploma education level and a high socioeconomic level. It is recommended that health and social policy makers pay attention to the social and economic aspects that cause self-burning in women to prevent this problem. [ABSTRACT FROM AUTHOR]

In this study, an exploration of molecular interactions between CH 4 , CO, CO 2 , H 2 O, N 2 , NH 3 , NO, NO 2 , O 2 , SO 2 gas molecules and B 12 N 12 (Zn) nanocage is conducted using advanced computational techniques, ωB97XD/Def2tzvp, unraveling fundamental behaviors. Employing global optimization methods and sophisticated tools like the bee colony algorithm in ABCluster software, the research offers insights into energy adsorption processes, confirming molecular stability through DFT calculations. The determination of electrophilicity index values through conceptual DFT analysis sheds light on relative reactivity levels and charge transfer phenomena, emphasizing that in some cases the nanocage's role as a potential electron acceptor. Natural bond analysis of charge transfer direction and valence shell orbital interactions enriches understanding, supported by comprehensive parameter compilation and critical point visualization. Further confirmation of interaction types and strengths through G(r)/V(r) ratios and ELF values enhances comprehension through quantum theory of atoms in molecule analysis. Ultimately, this study contributes significantly to computational chemistry, laying foundations for molecular design and engineering advancements. It sets the stage for future progress in materials science and catalysis, promising innovation in sustainable energy solutions and technological development. [Display omitted] • Molecular interactions explored: CH 4 , CO, CO 2 , H 2 O, N 2 with B 12 N 12 (Zn) nanocage. • Advanced computational techniques employed: ωB97XD/Def2tzvp. • Insights into energy adsorption processes revealed. • Role as electron acceptor highlighted; charge transfer phenomena analyzed. • Contribution to computational chemistry for molecular design advancements. [ABSTRACT FROM AUTHOR]

We examined the gas sensing abilities of Li-decorated B 12 C 6 N 6 (B 12 C 6 N 6 Li) hybrid nanocage, introducing B 12 C 6 N 6 for the first time in sensing applications. The toxic gas molecules like Cl 2 , COCl 2 , H 2 S, and NH 3 were considered. The B 12 C 6 N 6 nanocage with C 2 V symmetry displayed the lowest energy among its isomers. Li exhibited stronger anchoring above B 3 C 2 N ring compared to B 2 C 2 , B 2 N 2 , and B 3 CN 2 rings of B 12 C 6 N 6 nanocage, displaying a binding energy of −3.30 eV. Li decoration resulted in asymmetric spin-up and spin-down states near Fermi level, indicating magnetic nature of complexes. B 12 C 6 N 6 , an electron-deficient nanocage, displayed charge transfer from Li atom to the nanocage. Substantial changes in electronic states occurred following the adsorption of Cl 2 and COCl 2 molecules. COCl 2 , H 2 S, and NH 3 adsorption is thermodynamically favourable over a wide temperature and pressure range, while Cl 2 adsorption is favourable only within a confined range. Earlier findings indicate dissociative adsorption of Cl 2 on nanocages rendering the substrate to be non-reusable. B 12 C 6 N 6 Li considered here is superior over other nanocages as Cl 2 adsorbs in molecular form while B 12 C 6 N 6 Li also demonstrates significant sensitivity. B 12 C 6 N 6 Li nanocage is unsuitable for sensing H 2 S and NH 3 gas molecules but holds promise as a potential candidate for sensing Cl 2 and COCl 2 gas molecules. [Display omitted] • B 12 C 6 N 6 Li is not suitable for NH 3 and H 2 S sensing. • B 12 C 6 N 6 Li shows promise as a potential candidate for sensing Cl 2 and COCl 2 • Li bound more strongly with B 3 C 2 N ring than other rings. • B 12 C 6 N 6 Li exhibits magnetic nature and a significant dipole moment. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between cysteine (C3H7NO2S) amino acid molecule with pristine boron nitride, Al-doped boron nitride and carbon boron nitride nanotubes (BNNT, BNAlNT, BC2NNT, respectively) in vacuum. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G(d), which has been used in both optimization calculations and calculations related to wavefunction analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions and quantum theory of atoms in molecules were consistent and in favour of physical adsorption in all systems. Al-doped nanotube provides more adsorption energy than others. The highest occupied molecular orbital and lowest unoccupied molecular orbital energy gaps were as follows: BNNT: 6.545, BNAlNT: 8.127 and BC2NNT: 7.027 eV at B3LYP-D3/6-311G(d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped BNNT, and could be used to design a nanocarrier for cysteine amino acid. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between bromine monochloride (BrCl) with pristine boron nitride nanotube (BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT in vacuum. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ω B97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules (QTAIM) were consistent and in favor of physical adsorption in all systems. Gallium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: BNNT (5,5): 10.296, BNNT (7,0): 9.015, BC2NNT (5,5): 7.022, and BC2NNT (7,0): 5.979 eV at B3LYP-D3/6-311G (d) model chemistry. The strongest interaction is related to the BC2NNT (7,0)/BrCl cluster: − 0. 4 8 8 eV. The results of QTAIM and NCI analysis identified the intermolecular interactions of the type of strong van der Waals interaction for these nanotubes. The sensitivity of the adsorption increased when a gas molecule interacted with carbon-doped BNNT, and the change in the frontier orbital gap could be used to design nanosensors to detect BrCl gas. The interactions between BrCl with BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT were studied. The sensitivity of the adsorption increased when the gas molecule interacted with carbon doped BNNT. The results of conceptual DFT, NBO, NCI, and QTAIM analyses were consistent and in favor of physical adsorption in all systems. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between cysteine (C3H7NO2S) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6–311 G (d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped C60, and this capability could be used to design nanocarrier to carry cysteine amino acid. [ABSTRACT FROM AUTHOR]

In this critical note, the thermal stability behavior of ultra-fine grained (UFG) and nano-structured (NS) metals and alloys produced through severe plastic deformation (SPD) techniques is reviewed. For this case, the common engineering metals with body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP) crystal structures such as aluminum, copper, nickel, magnesium, steel, titanium, and their relating alloys were assessed. Microstructural evolution in these severely deformed materials following post-processing annealing treatment was investigated for various times and temperatures below the recrystallization point. The microstructure development reported in the literature was studied in terms of the stable grain structures correlated with different levels of plastic straining. The stacking fault energy (SFE) is noted to be a key issue which has a critical influence in predicting the coalescence or coarsening behavior of ultra-fine and nanoscale grains after SPD treatment by controlling the cross-slip phenomenon for screw dislocations. [ABSTRACT FROM AUTHOR]

We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and evaluated theoretically. The quantum simulations have been performed at the density functional theory (DFT) level with four different functionals (i.e., M06-2X, ωB97XD, CAM-B3LYP and B3LYP-D3) with a split-valence triple-zeta basis set (6-311G(d)). We found that adsorption on the SiCGeNT is most favourable, while that on the pristine CNT yields the lowest adsorption energy. Adsorption on these nanotubes is not accompanied by an active charge-transfer phenomenon; instead, it is driven by weak van der Waals forces. The HOMO–LUMO energy gaps drastically change when the dopant atom is added to the SiCNT, thereby improving their overall adsorption capability. Among all of the adsorbents investigated here, SiCGeNT shows the most favourable for designing effective HCFC-124 nanosensors. [ABSTRACT FROM AUTHOR]

Introduction: Leishmaniasis is a major public health problem that causes by parasite of the genus Leishmania. The pentavalent antimonial compounds that used for treatment are not safe or effective enough. The aim of the present study was preparation and evaluation of the efficacy of green synthesized silver nanoparticles against Leishmania major (L. major) in vitro. Methods: To synthesis silver (Ag) nanoparticles (NPs), ginger extract was added to the 0.2mM AgNO3 aqueous solution (1:20). Effects of different concentrations of Ag-NPs on the number of L. major promastigotes were investigated using counting assay. The MTT test was applied to determine the toxicity of Ag-NPs on promastigotes of L. major, as well as, macrophage cells. Then, to evaluate the anti-amastigotes effects of Ag-NPs, parasites within the macrophages were counted by light microscope. Furthermore, to determine the induced apoptosis and necrotic effects of Ag-NPs on promastigotes, flow cytometry method was employed using annexin staining. Results: The effect of Ag-NPs on promastigotes and amastigotes of L. major was effective and has a reverse relationship with its concentration. According to the results of anti-amastigote assay, the IC50 value of this nanoparticle was estimated 2.35 ppm after 72h. Also, Ag-NPs caused Programmed Cell Death (PCD) in promastigotes of L. major and showed 60.18% of apoptosis. Discussion: Based on the mentioned results, it can be concluded that Ag NPs has a beneficial effect on promastigote and amastigote forms of L. major in vitro. Hence, these nanoparticles could be applied as promising antileishmanial agents for treatment of Leishmania infections. [ABSTRACT FROM AUTHOR]

In this study, Density Functional Theory (DFT) was employed using Gaussian 09 software to optimize the molecular structures of reference and designed molecules. Various functionals (PBE0, B3PW91, TPSSh, CAM-B3LYP, MPW1P91, ωB97XD, and B3LYP) and basis sets (6-31G(d,p), 6-311-G(d,p), and def2-tzvp) were utilized to determine the optimal computational parameters. The computed results showed that the synthesized molecules with electron-donor groups exhibited decreased binding energies, indicating improved charge transfer. Dipole moments were calculated, revealing that the designed molecules had enhanced solubility in chlorobenzene solvent. These modifications also led to improved charge transmission and exciton dissociation, making the molecules potential candidates for organic solar cells. The designed compounds displayed altered voltage of open circuit (V OC) values and higher fill factor (FF) values compared to the reference molecule. The fill factor values indicated enhanced performance in charge collection and extraction efficiency. The power conversion efficiency (PCE) values of the designed molecules exceeded that of the reference molecule, with BTO-A5 (43.61 %) exhibiting the highest PCE value. Overall, the study demonstrated the potential of the designed molecules for high-performance solar devices. Further research could explore their application in solar energy conversion technologies. [Display omitted] • DFT reveals charge transfer enhancement in synthesized electron-donor group molecules. • Designed molecules improve solubility for chlorobenzene. • For designed molecules V OC and FF shows improved charge collection efficiency. • Designed molecules exhibit superior PCE for the BTO-A5 designed compound. • Tailored molecules offer high-performance in solar devices. [ABSTRACT FROM AUTHOR]

Anti-Leishmanial drug therapy faces significant challenges related to cytotoxicity and drug resistance. Thus, new and efficient anti-Leishmanial drugs need to be identified. Due to their broad-spectrum antimicrobial and also immunomodulatory activities, antimicrobial peptides (AMPs) have attracted considerable attention. In this study, we comparatively assessed the anti-Leishmanial activities of two recently identified AMPs (dicentracin-like and moronecidine-like) and the well-known AMP piscidin from the hybrid striped bass. AMPs were first assessed against Leishmania major promastigotes using MTS. Subsequently, macrophages were infected with L. major and treated with AMPs to evaluate anti-amastigotes activity of AMPs, and non-infected macrophages were treated with AMPs to determine cytotoxicity against mammalian cells using MTS. The induction of factors limiting L. major growth (IL-12, TNF-α and reactive oxygen species (ROS)) by AMPs was measured by ELISA and dichlorofluorescin-diacetate (DCFH-DA) assay, respectively. Piscidin was more efficacious against L. major promastigotes as compared to dicentracine-like or moronocidin-like peptides, whereas, dicentracine-like and moronocidin-like peptide exhibited a higher activity against L. major amastigotes compared to piscidin. In turn, piscidin was most cytotoxic in non-infected macrophages compared to the other two AMPs. A direct association was observed between hydrophobicity of AMPs and their anti-promastigote and cytotoxic activities. Dicentracine-like or moronocidin-like peptides induced higher levels of IL-12, TNF-α and ROS in macrophages compared to piscidin. Collectively, our results suggest that dicentracine-like and moronocidin-like peptides represent potentially promising multi-functional therapeutic agents that might not only directly kill L. major but also induce anti-Leishmania factors that can limit L. major growth and intracellular survival. [ABSTRACT FROM AUTHOR]

The resistance of hospital bacterial isolates against traditional germicides, which used frequently, is one of the important factors contributing to emerging nosocomial infections. Moreover, due to having the side effects of chemical substances, the development of novel low-risk natural compounds seems necessary for control the spread of resistant pathogens in hospital environments. The aim of this study was to compare the effect of carvacrol and glutaraldehyde against two common hospital acquired pathogens, including Pseudomonas aeruginosa and Staphylococcus aureus. In this study 365 samples were collected from different wards of hospitals of Khorramabad, Iran. One hundred and sixty samples were identified as P. aeruginosa and S. aureus by using standard microbiological methods. Then the antibacterial effects of four combinations including carvacrol+ethanol, carvacrol+dimethyl sulfoxide (DMSO), glutaraldehyde 2%, and pure glutaraldehyde (50%) were evaluated and determined using dilution broth and disk diffusion methods. Our results showed that the carvacrol had more antibacterial effects against selected bacteria compared to glutaraldehyde. Moreover, the optimal time and concentration of carvacrol+ethanol against hospital isolates of P. aeruginosa and S. aureus was determined after 1 h at concentration of 64 μl/ml and 8 μl/ml, respectively. In conclusion by comparing the results of carvacrol and glutaraldehyde, seem that carvacrol, as an herbal and natural agent, may be a suitable alternative to glutaraldehyde in hospital equipment's' sterilization. [ABSTRACT FROM AUTHOR]

A major challenge for the development of anticancer vaccines is the induction of a safe and effective immune response, particularly mediated by CD8+ T lymphocytes, in an adjuvant‐free manner. In this respect, we present a simple strategy to improve the specific CD8+ T cell responses using KFE8 nanofibers bearing a Class I (Kb)‐restricted peptide epitope (called E. nanofibers) without the use of adjuvant. We demonstrate that incorporation of Tat, a cell‐penetrating peptide (CPP) of the HIV transactivator protein, into E. nanofibers remarkably enhanced tumor‐specific CD8+ T cell responses. E. nanofibers containing 12.5% Tat peptide (E.Tat12.5 nanofiber) increased antigen cross‐presentation by bone marrow‐derived dendritic cells as compared with E. nanofibers, or E. nanofibers containing 25 or 50% the Tat peptide. Uptake of KFE8.Tat12.5 nanofibers by dendritic cells (DCs) was significantly increased compared with KFE8 nanofiber lacking Tat. Peritoneal and lymph node DCs of mice immunized with E.Tat12.5 nanofibers exhibited increased presentation of the H2kb‐epitope (reminiscent for cross‐presentation) compared with DCs obtained from E. nanofiber vaccinated mice. Tetrameric and intracellular cytokine staining revealed that vaccination with E.Tat12.5 triggered a robust and specific CD8+ T lymphocyte response, which was more pronounced than in mice vaccinated with E. nanofibers alone. Furthermore, E.Tat12.5 nanofibers were more potent than E. nanofiber to induce antitumor immune response and tumor‐infiltrating IFN‐γ CD8 T lymphocyte. In terms of cancer vaccine development, we propose that harnessing the nanofiber‐based vaccine platform with incorporated Tat peptide could present a simple and promising strategy to induce highly effective antitumor immune response. [ABSTRACT FROM AUTHOR]

In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the outer surface of pristine fullerene (C 6 0 ), as well as C 5 9 X (X = Si , Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the HSEH1PBE functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD and M062X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and the quantum theory of atoms in molecules (QTAIM) were implemented using the B3LYP-D3/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor NBO interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the AMD molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. Among the doped fullerenes, Ge-doped structure has very high adsorption energy compared to other elements. Generally, it was revealed that the sensitivity of the adsorption will be increased when the AMD molecule interacts with the decorated fullerenes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanocarrier. The feasibility of detecting the amantadine molecule onto the outer surface of pristine fullerene, as well as C59X (X = Si, Ge, B, Al, Ga, N, P, and As) decorated structures, was carefully evaluated. Various analyses such as the total density of states, the Wiberg bond order, natural bond orbital, noncovalent interaction, and quantum theory of atom in molecule were performed to shed light on the nature of intermolecular interactions. Results show that the change in electronic properties can be used to design suitable nanocarrier. [ABSTRACT FROM AUTHOR]

In the present investigation, the feasibility of detecting the bromochlorodifluoromethane (BCF) gas molecule onto the outer surface of pristine single-wall silicon carbide nanotube (SiCNT), as well as its germanium-doped structures (SiCGeNT), was carefully evaluated. For achieving this goal, a density functional theory level of study using the Perdew, Burke, and Ernzerhof exchange-correlation (PBEPBE) functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single-point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBEPBE/6-311G(d) method, and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor-acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorping of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. The doped nanotubes have a very high adsorption energy compared with pristine nanotube. Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect BCF gas. [ABSTRACT FROM AUTHOR]

The article focuses on detecting the 1-chloro-1,2,2,2-tetrafluoroethane gas molecule on the outer surface of pristine single-walled boron nitride nanotube and its aluminium- and gallium-doped structures. Topics include the periodic boundary condition density functional theory level of study using both HSE06 and B3LYP-D3 functionals together with a 6-311G(d) basis set has been used, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies.

The feasibility of detecting the chlorofluoromethane (CFM) onto the outer surface of pristine silicon carbide nanotube (SiCNT), as well as its germanium doped structures (SiCGeNT), was carefully evaluated. Density functional theory level of study using the PBE0 functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6-311G(d) method. The total density of states (TDOSs), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All results denote that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong physical adsorption. It was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect CFM gas. [ABSTRACT FROM AUTHOR]

The feasibility of detecting a Chlorofluoromethane (CFM) gas molecule on the outer surface of a pristine single‐walled boron nitride nanotube as well as Al‐, Ga‐, P‐, and As‐doped structures. A periodic boundary condition (PBC), within a density functional theory (DFT) method, using the Perdew, Burke, and Ernzerhof exchange‐correlation (PBE0) functional, together with a 6‐311G(d) basis set was used. Subsequently, the B3LYP, CAM−B3LYP, ωB97XD, and M06‐2X functionals were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6‐311G(d). To explore the nature of the intermolecular interactions, density of state (DOS), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, the second‐order perturbation energies tests, and noncovalent interaction (NCI) analysis are performed. The sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes; therefore, the change of electronic properties can be used to design suitable nanosensors. [ABSTRACT FROM AUTHOR]

In the present investigation, the feasibility of detecting the chlorofluoromethane (CFM) gas molecule onto the outer surface of pristine single layer boron nitride nanosheet (BNNS), as well as its aluminum (Al)– and gallium (Ga)–doped structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the Perdew, Burke, and Ernzerhof exchange–correlation (PBEPBE) functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, wB97XD, and M062X functionals with a 6-311G(d) basis set were also employed to consider the single-point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the B3LYP-D3/6-311G(d) method, and the results were compatible with the electronic properties. In this regard, the total density of states (TDOSs), the Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses denote that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong chemical adsorption. Among the doped nanosheets, Ga-doped nanosheet has very high adsorption energy compared with other elements (i.e., Ga-doped > Al-doped > pristine). Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanosheets and decrease the HOMO-LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors to detect CFM gas. [ABSTRACT FROM AUTHOR]

Chenopodium album polcalcin (Che a 3) is characterized as a major cause of cross-reactivity inallergic patients to the Chenopodiaceae family. Therefore, the present study was conducted to develop a hypoallergenic Che a 3 derivatives as the candidate vaccine for type 1 allergy. Four derivatives were generated from Che a 3. The first was a mosaic peptide derivative computationally identified in Che a 3 which was coupled to keyhole limpet hemocyanin (KLH). The second one was a mutant Che a 3, and the other two derivatives included N- and C-terminal halves of Che a 3 that both coupled to KLH. The IgE-binding capacity of Che a 3 and its derivatives and also their ability to induce there combinant Che a 3 (rChe a 3)-specific IgG antibody, were determined using the enzyme-linked immune sorbent assay (ELISA). Moreover, the lymphopro liferative capacity of rChe a 3 or its derivatives and their pro-inflammatory cytokine response interleukin (IL)-5 and IL- 13 were measured in the human peripheral blood mononuclear cells (PBMCs). Among all derivatives, the N-terminal half peptide and mosaic peptide exhibited the lowest IgEbinding capacity. In addition, in comparison to other antigens, KLH-coupled mosaic peptide induced the highest level of the recombinant Che a 3 (rChe a 3)-specific IgG antibody and ther Che a 3 specific-blocking IgG antibody in mice. Moreover, the mosaic peptide lacked lymphopro liferative capacity and down-regulated expression of pro-allergic IL-5 and IL-13 cytokines. Therefore, a peptide-carrier fusion vaccine, composed of the B-cell epitope coupled to the carrier, could be considered as one of the promising hypoallergenic vaccines to treat patients with allergy to low molecular weight allergens such as Che a 3. [ABSTRACT FROM AUTHOR]

In this study, inverse emulsion polymerization (IEP) of acrylamide (AAm) and 2-acrylamido-2-methyl-1-propane sulfonic acid (AMPS) was conducted with a constant monomer AAm/AMPS feed ratio of 80%:20%. The effects of important reaction parameters on monomer conversion, intrinsic viscosity and molecular weight of nanostructured polymers (NSPs) were comprehensively assessed and the optimal synthesis conditions (in terms of the high molecular weight characteristics) was obtained using Box–Behnken design (BBD) combined with response surface methodology (RSM). The glass transition temperature (Tg) of the synthesized NSP was obtained at 165 °C by differential scanning calorimetry (DSC). The rheology measurements demonstrated the long–term stability of the synthetized NSPs after 50 days of aging at 90 °C within the 87,000 ppm brine. Regarding the high molecular weight and acceptable long–term stability at elevated temperatures and salinity levels, the synthesized NSP could be considered as potential candidates for enhanced oil recovery (EOR) applications under harsh condition reservoirs. [ABSTRACT FROM AUTHOR]

• Extended Drucker-Prager for concrete under non-uniform passive confinement. • A new approach for defining flow rule only by cyclic tests. • Isolating the effect of friction angle from hardening/softening rule. • Proposing two styles for Drucker-Prager plasticity parameters. Extended linear Drucker–Prager (DP) model has been a proper choice to capture the stress-strain of cylindrical concrete columns confined by fiber reinforced polymers (FRPs). However, most existing DP models calibrated by uniform active/passive tests are unsuitable for concrete under non-uniform passive confinement. This paper aims to calibrate the key parameters i.e., friction angle, plastic dilation angle and hardening needed for the DP model based on tri-axial test results on concrete cube subjected to non-uniform confinement. The effect of friction angle parameter is isolated from the hardening parameter within the yield function while the friction angle is defined as a function of concrete grade and hardening as a function of lateral confinement stiffness ratio. Here, the plastic lateral strains of non-uniform confined concrete, which could be obtained in cyclic tests but were usually left aside, are used to define a function for plastic dilation angle which works compatibly with the yield parameters. The resultant extended DP model could capture the stress-strain behaviour of concrete under both uniform or non-uniform passive pressure as well as the variable flow rules and different load paths occurring across the section of FRP-confined non-circular concrete. [ABSTRACT FROM AUTHOR]

One of the basic tools to describe uncertainty in a linear programming model is interval linear programming, where parameters are assumed to vary within a priori known intervals. One of the main topics addressed in this context is determining the optimal value range, that is, the best and the worst of all the optimal values of the objective function among all the realizations of the uncertain parameters. For the equality constraint problems, computing the best optimal value is an easy task, but the worst optimal value calculation is known to be NP-hard. In this study, we propose new methods to determine bounds for the worst optimal value, and we evaluate them on a set of randomly generated instances. [ABSTRACT FROM AUTHOR]

[Display omitted] • Fullerene-like nanocages (C 59 Al and C 59 Ga) exhibit exceptional gas adsorption properties. • State-of-the-art DFT method validates strong interaction between nanocages and DCS gas. • The frequency calculations have been performed to show the stability of structures. • QTAIM and NCI techniques provide unprecedented insights into non-covalent interactions. • Research paves the way for advanced gas detection technologies in various domains. Within the framework of this investigation, an array of fullerene-like nanocages, denoted as C 59 X (where X represents C, Si, Ge, B, Al, Ga, N, P, and As), has been deftly employed as adsorbent for the purpose of detecting H 2 SiCl 2 (DCS) gas. The detection mechanism utilized a state-of-the-art density functional theory (DFT) method, integrating four advanced functionals (PBE0, ωB97XD, M06-2X, and B3LYP-D3), in conjunction with 6-311G(d) basis set. The discerning outcomes derived from the rigorous NBO (Natural bond orbital) bond order analysis, specifically focusing on the intricacies of the Wiberg bond index (WBI), served as compelling validation, unequivocally affirming the remarkable interaction capabilities harbored by C 59 Al and C 59 Ga nanocages with the gas. Notably, the adsorption energy values recorded for C 59 Al and C 59 Ga fullerene-like nanocages were strikingly amplified, serving as further testimony to their exceptional potential as nanosorbents. It is essential to underscore the comprehensive investigations conducted, employing QTAIM (Quantum Theory of Atoms in Molecules) and NCI (Non-covalent Interactions) techniques, as they played an integral role in corroborating and further substantiating the preferential adsorption exhibited by C 59 Al and C 59 Ga nanocages in relation to DCS gas. The in-depth analyses facilitated by these advanced techniques have provided unprecedented insights into the complex interplay of intermolecular forces, notably robust van der Waals forces, underlying the non-covalent interactions involved in the adsorption process. In light of the multifaceted findings, it is unequivocally established that C 59 Al and C 59 Ga nanocages exhibit exceptional properties as nanosorbents, thereby rendering them supremely suited for the deployment as adsorbent in the precise and efficient detection of the elusive DCS gas. [ABSTRACT FROM AUTHOR]

Writing identification based on handwriting has many applications in the real world. Due to various forms of written letters in different languages, one of the major challenges in this context is offering an efficient method not being dependent on any specific language. In this paper, we have proposed a new approach based on image mining techniques for offline and text independent writer identification. In this method, each writers' prominent features are found from training samples, and then identification is done according to them. In the image mining part of the proposed approach, certain techniques including SVM classifier and genetic algorithms are employed. To evaluate this method and show its performance in different languages, CASIA for Chinese, IAM dataset for English and two datasets for Kannada and Persian language handwriting were examined. The experiment results demonstrate that the presented method has over 99% accuracy for these languages. Regarding the results in tested languages and the method details, it is highly likely that our method would have good results in other languages also. [ABSTRACT FROM AUTHOR]