Computational study of novel 2H chromium ditelluride as an anode material for Li/K-ion batteries.

The goal of metal-ion battery research is to develop anode materials with high storage capacity. This study explored the potential of 2H phase CrTe, composed of two hexagonally stacked layers, as an optimal anode material for Li/K-ion batteries using Density Functional Theory (DFT). Preliminary analyses revealed that the material possesses thermodynamic, structural, and mechanical stability.

Bismuthene as a novel anode material of magnesium/zinc ion batteries with high capacity and stability: a DFT calculation.

In our research, we utilize density functional theory (DFT) to explore the properties of magnesium and zinc atoms adsorbed on bismuthene. Our findings indicate that the hollow site is the most favorable adsorption site for Mg and Zn atoms on bismuthene. The results indicate that Mg and Zn adsorption on the bismuthene surface results in significantly high conductivity, with notable adsorption energies of -3.

Pristine and aurum-decorated tungsten ditellurides as sensing materials for VOCs detection in exhaled human breath: DFT analysis.

In this research, we employed density functional theory (DFT) to evaluate the sensing capabilities of transition metal-decorated two-dimensional WTe TMDs nanosheets toward VOCs such as (acetone, ethanol, methanol, toluene, and formaldehyde) that are exhaled in human breath and can serve as potential biomarkers for detecting specific physiological disorders and also gases interfering in exhaled breath (CO and HO) detection. Au can be physically decorated onto the surface of WTe. We analyzed the density of states (DOS), adsorption energy, charge transfer, and sensing behavior.

Adsorption behavior of different cresols on bismuthene: a DFT study.

Phenolic compounds present in wastewater were utilized for first-principle calculations based on DFT to observe adsorption effects. Results indicate that bismuthene exhibits different adsorption characteristics for different compounds. Following the adsorption process, the aromatic ring remains in the same plane, while CH and OH groups move upward, causing slight changes in the molecules' overall position.

Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study.

Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more sustainable world. We studied pure and Fe-decorated hexagonal boron nitride (h-BN) gas sensor for monitoring of carbon-based gases using density functional theory (DFT). The calculations utilized the Generalized Gradient Approximation with the Perdew-Burke-Ernzerhof (GGA-PBE) exchange-correlation functional.

Recent trends in wastewater treatment by using metal-organic frameworks (MOFs) and their composites: A critical view-point.

Respecting the basic need of clean and safe water on earth for every individual, it is necessary to take auspicious steps for waste-water treatment. Recently, metal-organic frameworks (MOFs) are considered as promising material because of their intrinsic features including the porosity and high surface area. Further, structural tunability of MOFs by following the principles of reticular chemistry, the MOFs can be functionalized for the high adsorption performance as well as adsorptive removal of target materials.

Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications.

Introduction: First-principles calculations were used to study the adsorption behavior of environmentally significant gases CO, CO, NO, NO, SO, and SO on pure buckled aluminene (b-Al) for gas sensing applications. Therefore, structural, electronic, and adsorption properties including adsorption energy values and recovery time have been calculated and discussed.

Methods: All the structures were optimized using Amsterdam Density Functional (ADF) code BAND.

Synthesis, Characterization, Crystal Structures, and Supramolecular Assembly of Copper Complexes Derived from Nitroterephthalic Acid along with Hirshfeld Surface Analysis and Quantum Chemical Studies.

Two new Cu(II) carboxylate complexes, and , were prepared by treating 2-nitroterephthalic acid with CuSO·5HO at room temperature. The synthesized complexes were characterized by elemental (CHN), FT-IR, and thermogravimetric analysis. The crystal structures of both complexes were explored by single crystal X-ray diffraction analysis, which inferred that the coordination geometry is slightly distorted octahedral and square pyramidal in and , respectively.

In Silico Designing of Thieno[2,3-]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells.

The performance of organic solar cells (OSCs) has been improving steadily over the last few years, owing to the optimization of device fabrication, fine-tuning of morphology, and thin-film processing. Thiophene core containing fused ring-type non-fullerene acceptors (NFAs) achieved significant proficiency for highly efficient OSCs. Quantum chemical computations are utilized herein with the motive of suggesting new NIR sensitive, highly efficient low-band gap materials for OSCs.

Computational Investigation of Near-Infrared-Absorbing Indeno[1,2-]indole Analogues as Acceptors in Organic Photovoltaic Devices.

Organic solar cells (OSCs) with fullerene-free acceptors have recently been in high demand in the solar cell market because OSCs are less expensive, more flexible, long-lasting, eco-friendly, and, most importantly, have better photovoltaic performance with a higher PCE. We used INTIC as our reference R molecule and designed five new molecules DF1-DF5 from this R molecule. We attempted to test the power conversion efficiencies of five designed novel molecules, DF1-DF5.

Exploring Highly Functionalized Tetrahydropyridine as a Dual Inhibitor of Monoamine Oxidase A and B: Synthesis, Structural Analysis, Single Crystal XRD, Supramolecular Assembly Exploration by Hirshfeld Surface Analysis, and Computational Studies.

Ethyl 4-(4-fluorophenylamino)-2,6-bis(4-(trifluoromethyl)phenyl)-1-(4-fluoro-phenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate () has been synthesized efficiently in an iodine-catalyzed five-component reaction of 4-fluoroaniline, 4-trifluoromethyl benzaldehyde, and ethyl acetoacetate in methanol at 55 °C for 12 h. Various spectro-analytical techniques such as H and C NMR and Fourier-transform infrared spectroscopy have validated the structure of . Further confirmation of the structure of has been established on the basis of single-crystal X-ray diffraction analysis.

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19.

Unlabelled: The world is now facing intolerable damage in all sectors of life because of the deadly COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The discovery and development of anti-SARS-CoV-2 drugs have become pragmatic in the time needed to fight against this pandemic. The non-structural protein 3 is essential for the replication of transcriptase complex (RTC) and may be regarded as a possible target against SARS-CoV-2.

Isolation of Thioinosine and Butenolides from a Terrestrial Actinomycetes sp. GSCW-51 and Their in Silico Studies for Potential against SARS-CoV-2.

In our continuous screening for bioactive microbial natural products, the culture extracts of a terrestrial Actinomycetes sp. GSCW-51 yielded two new metabolites, i. e.

Shedding Light on the Synthesis, Crystal Structure, Characterization, and Computational Study of Optoelectronic Properties and Bioactivity of Imine derivatives.

Two imine compounds named as ()-2-(((3,4-dichlorophenyl)imino)methyl)phenol and ()-4-(((2,4-dimethylphenyl)imino)methyl)phenol are synthesized, and their crystal structures are verified using the single-crystal X-ray diffraction (XRD) technique. The crystal structures of the compounds are compared with the closely related crystal structures using the Cambridge Structural Database (CSD). The crystal packing in terms of intermolecular interactions is fully explored by Hirshfeld surface analysis.

Exploring the inhibitory potential of novel bioactive compounds from mangrove actinomycetes against nsp10 the major activator of SARS-CoV-2 replication.

Unlabelled: The current study reveals the inhibitory potential of novel bioactive compounds of mangrove actinomycetes against nsp10 of SARS-CoV-2. A total of fifty (50) novel bioactive (antibacterial, antitumor, antiviral, antioxidant, and anti-inflammatory) compounds of mangrove actinomycetes from different chemical classes such as alkaloids, dilactones, sesquiterpenes, macrolides, and benzene derivatives are used for interaction analysis against nsp10 of SARS-CoV-2. The six antiviral agents sespenine, xiamycin c, xiamycin d, xiamycin e, xiamycin methyl ester, and xiamycin A (obeyed RO5 rule) are selected based on higher binding energy, low inhibition constant values, and better-docked positions.

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene.

The present investigation highlights the two-dimensional design of several interesting superalkali-doped borophene derivatives for efficient nonlinear optics (NLO). The combination effects and resulting NLO responses of borophene (B) and superalkali units (LiO) were evaluated by orienting superalkali clusters at various sites, such as the hub, rim, and bridge, around an B molecule. The charge analysis was characterized by frontier and natural bond orbital analyses, a narrowed HOMO-LUMO bandgap and greater intramolecular charge transfers.

Synthesis, characterization, and computational study of copper bipyridine complex [Cu (CHN) (NO)] to explore its functional properties.

In the present study, copper (II) complex of 4, 4'-di-tert-butyl-2,2'-bipyridine [Cu (CHN) (NO)], is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound crystallizes in orthorhombic space group 222. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands.

Single-Crystal Investigation, Hirshfeld Surface Analysis, and DFT Study of Third-Order NLO Properties of Unsymmetrical Acyl Thiourea Derivatives.

In the current research work, unsymmetrical acyl thiourea derivatives, 4-((3-benzoylthioureido)methyl)cyclohexane-1-carboxylic acid and methyl 2-(3-benzoylthioureido)benzoate , have been synthesized efficiently. The structures of these crystalline thioureas were unambiguously confirmed by single-crystal diffractional analysis. The crystallographic investigation showed that the molecular configuration of both compounds is stabilized by intramolecular N-H···O bonding.

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component.

A novel Schiff base compound named as phenylmethanaminium ()-4-((benzylimino)methyl)benzoate CHN. CHNO () is synthesized by the chemical reaction of benzylamine and 4-carboxybenzaldehyde in ethanol, and the structure of the titled compound is verified using the single-crystal X-ray diffraction technique. Structural investigation inferred that the crystal packing is mainly stabilized by N-H···O and comparatively weak C-H···O bonding between the cation and anion and further stabilized by weak C-H···π and C-O···π interactions.

Experimental and computational study of naphthalimide derivatives: Synthesis, optical, nonlinear optical and antiviral properties.

The nonlinear optical (NLO) and antiviral properties of naphthalimide Schiff base compounds () were experimentally and computationally investigated. The synthesized compounds () were successfully characterized via UV-Vis, FTIR, H NMR, fluorescence spectroscopy, and elemental analysis. The calculated average third-order NLO polarizabilities (˂γ˃) of , , and were found to be 5, 9, and 21 times greater than the ˂γ˃ amplitude of -NA, respectively.

Benzene, Toluene, and Monosubstituted Derivatives: Diabatic Nature of the Oscillator Strengths of S ← S Transitions.

For benzene, toluene, aniline, fluorobenzene, and phenol, even sophisticated treatments of electron correlation, such as MRCI and XMS-CASPT2 calculations, show oscillator strengths typically lower than experiment. Inclusion of a simple pseudo-diabatization approach to perturb the S state with approximate vibronic coupling to the S state for each molecule results in more accurate oscillator strengths. Their absolute values agree better with experiment for all molecules except aniline.

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies.

Despite the extensive use of carbon steel in all industrial sectors, particularly in the petroleum industry, its low corrosion resistance is an ongoing problem for these industries. In the current work, two malonyl dihydrazide derivatives, namely 2,2'-malonylbis (-phenylhydrazine-1-carbothiamide (MBC) and '1, '3-bis(-2-hydroxybenzylidene) malonohydrazide (HBM), were examined as inhibitors for the carbon steel corrosion in 1.0 M HCl.