Adsorption of molecular hydrogen (H) on a fullerene (C) surface: insights from density functional theory and molecular dynamics simulation.

Understanding the adsorption behavior of molecular hydrogen (H) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H (∼2800 configurations) molecules on the surface of fullerene (C) using a combined approach of density functional theory (DFT) and molecular dynamics (MD) simulations with an improved Lennard-Jones (ILJ) potential force field. First, we determined the adsorption energies and geometries of H on the C surface using DFT calculations.

A review on synthesis of MOF-derived carbon composites: innovations in electrochemical, environmental and electrocatalytic technologies.

Carbon composites derived from Metal-Organic Frameworks (MOFs) have shown great promise as multipurpose materials for a range of electrochemical and environmental applications. Since carbon-based nanomaterials exhibit intriguing features, they have been widely exploited as catalysts or catalysts supports in the chemical industry or for energy or environmental applications. To improve the catalytic performance of carbon-based materials, high surface areas, variable porosity, and functionalization are thought to be essential.

Photocatalytic degradation of indigo carmine dye by hydrothermally synthesized graphene nanodots (GNDs): investigation of kinetics and thermodynamics.

Graphene nano dots (GNDs) are an intriguing emerging class of materials at the nano scale with distinctive characteristics and exciting potential applications. Graphene oxide was synthesized in a lab setting using a modified version of Hummers' approach and used as a precursor for synthesis of graphene nano dots. Graphene oxide is then treated through hydrothermal treatment to produce GNDs with exact control over their size and form.

Radiolabeling and preclinical animal model evaluation of DTPA coupled Tc-labelled flutamide complex ([Tc]DTPA-FLUT) as a potential radiotracer for cancer imaging.

Background: Advances in molecular imaging strategies have had an effect on precise diagnosis and treatment. Research has been intensified to develop more effective and versatile radiopharmaceuticals to uplift diagnostic efficiency and, consequently, the treatment.

Purpose: To label the flutamide (FLUT) coupled with diethylenetriamine pentaacetate (DTPA) with technetium-99 m (Tc) and to evaluate its binding efficiency with rhabdomyosarcoma (RMS) cancer cells.

Adsorption of molecular hydrogen on BeAl(SiO)-beryl: theoretical insights for catalysis, hydrogen storage, gas separation, sensing, and environmental applications.

Employing a combination of Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations, the adsorption of molecular hydrogen (H) on BeAl(SiO)-beryl, a prominent silicate mineral, has been studied. The crystal structure of beryl, which consists of interconnected tetrahedral and octahedral sites, provides a fascinating framework for comprehending H adsorption behavior. Initial investigation of the interaction between H molecules and the beryl surface employed DFT calculations.

Exploring HCl-HCl interactions: QZVPP calculations, improved Lennard-Jones potential, and second virial coefficient analysis for thermodynamics and industrial applications.

In this paper, we present a comprehensive analysis of HCl-HCl interactions, including QZVPP calculations, energy fitting, conformation validation, and the determination of the second virial coefficient using improved Lennard-Jones (ILJ) potential parameters. To acquire accurate interaction energies, initial QZVPP calculations are performed on approximately 1851 randomly generated HCl-HCl conformations. Then, these energies are used to fit an improved Lennard-Jones potential energy surface, allowing for a robust description of HCl-HCl interactions.

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods.

Molecular hydrogen (H) adsorption plays a crucial role in numerous applications, including hydrogen storage and purification processes. Understanding the interaction of H with porous materials is essential for designing efficient adsorption systems. In this study, we investigate H adsorption on CHA-zeolite using a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations.

Recent advances in synthesis and characterization of iron-nickel bimetallic nanoparticles and their applications as photo-catalyst and fuel additive.

Iron-nickel bimetallic nanoparticles (Fe-Ni BMNPs) are prepared by combining two different metals by using the bottom-up approach. The resulting material has entirely different properties as compared to both the metals. The product is examined by using different analytical instruments such as.

Ab Initio Calculations of the Interaction Potential of the NO-NO Dimer: Strength of the Intermolecular Interactions and Physical Insights.

NO, or nitrous oxide, is an important greenhouse gas with a significant impact on global warming and climate change. To accurately model the behavior of NO in the atmosphere, precise representations of its intermolecular force fields are required. First principles quantum mechanical calculations followed by appropriate fitting are commonly used to establish such force fields.

Exploring the Adsorption Mechanism of NO on Graphene: A DFT Study on Circum-Coronene for Catalysis, Sensing, and Energy Storage Applications.

We have investigated the adsorption potential of NO (nitrous oxide) over graphene. To do this, we utilized various methods and techniques to calculate the potential of NO over the graphene surface. We performed density functional theory (DFT) calculations for different conformations of NO on the graphene surface, including parallel, N-up, and O-up and random (∼1000) orientations.

All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations.

All-small-molecule acceptors (ASMAs) are considered as well-defined molecular structures with good sustainability and processability. Although these acceptor molecules did not exhibit high power conversion efficiency (PCE) as compared to polymer solar cells, a lot of research is yet to be focused on the development of ASMAs. In this report, a new series of ASMAs (ZMY1 to ZMY5) has been designed by end-capped alteration of recently synthesized ZR-Si4 molecule (PCE = 10.

Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a BN Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment.

Emission of harmful pollutants from different sources into the environment is a major problem nowadays. Organochlorine pesticides such as DDT (CHCl) are toxic, bio-accumulative, and regularly seen in water bodies, air, biota, and sediments. Various systems can be considered for minimizing the DDT (dichloro-diphenyl-trichloroethane) pollution.

Theoretical Framework for Encapsulation of Inorganic BN Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials.

The increasing demand for energy storage materials has gained considerable attention of scientific community toward the development of hydrogen storage materials. Hydrogen has become more important, as it not only works efficiently in different processes but is also used as an alternative energy resource whenever it is combined with a cell technology like fuel cell. Herein, efforts are being made to develop efficient hydrogen storage materials based on alkaline earth metal (beryllium, magnesium, and calcium)-encapsulated BN nanocages.

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine-Based Hole Transport Materials? Theoretical Understanding and Prediction.

Perovskite solar cells have gained immense interest from researchers owing to their good photophysical properties, low-cost production, and high power conversion efficiencies. Hole transport materials (HTMs) play a dominant role in enhancing the power conversion efficiencies (PCEs) and long diffusion length of holes and electrons in perovskite solar cells. In hole transport materials, modification of π-linkers has proved to be an efficient approach for enhancing the overall PCE of perovskite solar cells.

In Silico Modeling of New "Y-Series"-Based Near-Infrared Sensitive Non-Fullerene Acceptors for Efficient Organic Solar Cells.

This work was inspired by a previous report [Janjua, M. R. S.

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells.

Chrysene core containing fused ring acceptor materials have remarkable efficiency for high performance organic solar cells. Therefore, present study has been carried out with the aim to design chrysene based novel Z-shaped electron acceptor molecules (Z1-Z6) from famous Z-shaped photovoltaic material FCIC (R) for organic photovoltaic applications. End-capped engineering at two electron-accepting end groups 1,1-dicyanomethylene-3-indanone of FCIC is made with highly efficient end-capped acceptor moieties and impact of end-capped modifications on structure-property relationship, photovoltaic and electronic properties of newly designed molecules (Z1-Z6) has been studied in detail through DFT and TDDFT calculations.

Synthesis of manganese-tin oxide microparticles by the solvothermal method and study of application as a catalyst and additive.

Manganese-tin bimetallic oxide (MnSnO) is synthesized by the solvothermal approach using manganese acetate and stannic chloride as precursors and urea as a precipitating agent in an aqueous medium. The crystallinity, purity and lattice parameters of the product are analysed by the X-ray diffraction analysis. The morphology of the product is analysed with the help of a scanning electron microscopy.

The first morphologically controlled synthesis of a nanocomposite of graphene oxide with cobalt tin oxide nanoparticles.

In the present research, the degradation and decolorization of Reactive Black 5 synthetic dye at 30 ppm concentration under sun irradiation in the presence of a newly synthesized graphene based cobalt tin oxide nanocomposite were investigated. These nanoparticles were synthesized by a simple hydrothermal approach using precursor chloride salt , stannous chloride and cobalt chloride and then adsorbed on the surface of RGO by a solvothermal process by changing the condition. The newly synthesized product was subjected to various instrumentation to study the morphology and other properties.

Photocatalytic degradation of reactive black 5 on the surface of tin oxide microrods.

A simple co-precipitation technique is proposed for synthesis of tin oxide (SnO) microrods. Stannous chloride and urea were used during synthesis. X-ray powder diffraction (XRD) analysis revealed that the annealed product consists of SnO microrods having tetragonal unit cells, while scanning electron microscopy (SEM) analysis revealed the rod-like morphology of a synthesized product.

Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials.

A chemical cosubstitution strategy was implemented to design potential ultraviolet (UV) and deep-UV nonlinear optical (NLO) materials. Taking the classic β-BaBO as a maternal structure, by simultaneously replacing the Ba and [BO] units with monovalant (K), divalent (alkaline earth metal), trivalent (rare-earth metal, Bi) ions, and the [BO] clusters through two different practical routes, 12 new mixed-metal noncentrosymmetric borates KMRE(BO) (M = Ca, Sr, Ba, K/RE; RE = Y, Lu, Gd) as well as KMBi(BO) (M = Pb, Sr) were successfully designed and synthesized as high-quality single crystals. The selected KCaY(BO), KSrY(BO), and KBaY(BO) compounds were subjected to experimental and theoretical characterizations.

Morphologically controlled synthesis of ferric oxide nano/micro particles and their catalytic application in dry and wet media: a new approach.

Morphologically controlled synthesis of ferric oxide nano/micro particles has been carried out by using solvothermal route. Structural characterization displays that the predominant morphologies are porous hollow spheres, microspheres, micro rectangular platelets, octahedral and irregular shaped particles. It is also observed that solvent has significant effect on morphology such as shape and size of the particles.

Compositional difference in antioxidant and antibacterial activity of all parts of the Carica papaya using different solvents.

Background: Carica papaya is a well known medicinal plant used in the West and Asian countries to cope several diseases. Patients were advised to eat papaya fruit frequently during dengue fever epidemic in Pakistan by physicians. This study was conducted to establish Polyphenols, flavonoids and antioxidant potential profile of extracts of all major parts of the C.

The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5]2·H2O: a theoretical perspective.

In this work, a potential semiorganic nonlinear optical candidate NH4B[D-(+)-(C4H4O5)]2·H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[D-(+)-(C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex.

Electronic absorption spectra and nonlinear optical properties of ruthenium acetylide complexes: a DFT study toward the designing of new high NLO response compounds.

In this study we have used density functional theory (DFT) to calculate nonlinear optical properties and simulate the UV-VIS absorption spectra of ruthenium acetylide complexes.Among the studied systems, system 4 has shown highest non-linear optical properties (a = 72.92 × 10(-24)esu and b = 76.