The generation of controlled microstructures functionalized nanoparticles has been a crucial challenge in nanoscience and nanotechnology. Efforts have made to tune ligand charge states that can affect the aggregation propensity modulate self-assembled structures. In this work, we modeled zwitterionic Janus-like monolayer ligand-protected metal nanoclusters (J-MPCs) studied their self-assembly using atomistic molecular dynamics on-the-fly probability-based enhanced sampling simulations....

Multicomponent reactions that involve carbenes with nucleophiles and electrophiles have demonstrated broad applications in synthetic chemistry. However, because of the high reactivity transient carbenes, involving two carbene precursors nucleophile presence a metal catalyst remain unexplored. Herein, three-component stereoselective gem-difunctionalization diazo compounds thiols vinyl sulfoxonium ylide is disclosed via Co(II)-based metalloradical catalysis. The key aspect present strategy to...

Abstract A Friedel‐Crafts alkylation of electron‐deficient arenes with aldehydes through ′′catalyst activation′′ is presented. Through hydrogen bonding interactions, the solvent 1,1,1,3,3,3, ‐hexafluoroisopropanol (HFIP) interacted added Brønsted acid catalyst p TSA•H 2 O, increasing its acidity. This activated enabled Friedel–Crafts electron‐neutral as well arenes. Strongly electron withdrawing including multiple halogen atoms, NO , CHO, CO R, and CN, groups acted efficient nucleophiles in...

Understanding the mechanism for formation of metal nanoclusters is an open challenge in nanoscience field. Computational modeling can provide molecular details nanocluster that are otherwise inaccessible. However, even with advanced computational resources, simulating nucleation a solution presents significant challenges, including inaccurate energy predictions and limitations on system size timescale. This work addresses these challenges by integrating deep neural networks (DNN)...

Understanding self-assembly of atomically precise nanoclusters is paramount interest in designing various aggregated super-structures. Here pH-mediated reported Ag44(MNBA)30 (MNBA = 5-mercapto-2-nitrobenzoic acid) aqueous solution. These formed hexagonal close-packed (hcp) structures when the pH solution reduced from basic to neutral. High-resolution transmission microscopy result confirms bilayer and multilayer assembly at neutral pH. X-ray photoelectron spectroscopy (XPS), Fourier...

Understanding the mechanism for formation of metal nanoclusters is an open challenge in nanoscience. Computational modeling can provide molecular details nanocluster that are otherwise inaccessible. However, simulating nucleation solution presents significant challenges, including inaccurate energy predictions and limitations on system size time scale. This work addresses these challenges by combining deep neural networks (DNNs) with well-tempered metadynamics (WT-MetaD) to model a...

Monolayer-protected atomically precise metal nanoclusters (MPCs) have potential applications in catalysis, imaging, and drug delivery. Understanding their interactions with biomolecules such as peptides is of paramount interest for use cell imaging Here we carried out atomistic molecular dynamics simulations to investigate the between MPCs an anticancer peptide, melittin. Melittin gets attached surface by formation multiple hydrogen bonds its amino acid residues ligands. Additionally,...

Oxidative coupling of benzylamines and alcohols with methyl substituted N-heteroarenes such as quinolines quinoxalines has been achieved using chloride, a sea abundant anion the catalyst for practical synthesis wide range E-disubstituted olefins in aqueous medium. Detailed mechanistic studies control experiments were carried out to deduce reaction mechanism which indicated that situ formed ClO2- is active form catalyst. We have successfully 1 g scale this methodology, five pharmaceutically...

The in situ generated aminodiborane (μ-NH 2 B H 5 ) using NH 3 BH and elemental iodine (I is used for the reduction of carboxamides to amines.

Monolayer-protected atomically precise nanoclusters (MPCs) are an important class of molecules due to their unique structural features and diverse applications, including bioimaging, sensors, drug carriers. Understanding the atomistic dynamical details self-assembly process is crucial for designing system-specific applications. Here, we applied molecular dynamics on-the-fly probability-based enhanced sampling simulations study aggregation Au25(pMBA)18 MPCs in aqueous methanol solutions. The...

Herein, we report an efficient methodology for the reduction of esters, carbonates, and anhydrides to alcohols using in situ generated aminodiborane from iodine ammonia borane. This also finds use transformation esters iodides by varying stoichiometry reagents. The protocol has broad substrate scope with excellent yields. method is useful synthesizing pharmaceutically industrially important compounds such as a Cinacalcet precursor, Streptoindole analogue, 1,4-pentanediol. Control studies DFT...

Abstract An efficient, metal‐free, catalyst‐free and solvent‐free methodology for the reductive amination of levulinic acid with different anilines has been developed using HBpin as reducing reagent. This protocol offers an excellent method to avoid solvents added catalysts on synthesis kinds N ‐substituted pyrrolidones under metal free conditions. It is also first report by well methods. The proposed mechanism formation pyrrolidone supported DFT calculations control experiments.

We studied the effect of metal and molecular cations in aggregation atomically precise monolayer-protected nanoclusters (MPCs) explicit solvent using atomistic dynamics simulations. While divalent such as Zn$^{2+}$ Cd$^{2+}$ promote by forming ligand-cation-ligand bridges between MPCs, tetraethylammonium cholinium inhibit their getting adsorbed into MPC's ligand shell reducing ligands motion. Here we Au$_{25}$(SR)$_{18}$ with two types - para-amino benzoic Acid d-penicillamine prototypical examples.

We studied the effects of metal and molecular cations on aggregation atomically precise monolayer-protected nanoclusters (MPCs) in an explicit solvent using atomistic dynamics simulations. While divalent such as Zn

The effective farming means lossless which is a desired need of current scenario, since the cost increasing continuously. Weeds are big problem in agriculture because it major part agricultural losses. Nowadays, herbicides sprayed uniformly throughout field to control weed. This method not only expensive but also have bad impacts on environment and human health. Therefore, an automatic system needed for spot spray. Improvement drone technology leads availability high payload that suitable...

The hydroamination of electron-deficient olefins was carried out using the (CAAC)Cu-Cl (CAAC = cyclic (alkyl)(amino)carbene) catalyst with an excellent yield at room temperature and under open atmosphere. Furthermore, shows efficiency in hydroaryloxylation hydroalkoxylation alkenes mild conditions. tested for a wide range substrates different electronic steric functionalities. Detailed computational studies have been to understand mechanism these Cu(I) catalyzed reactions, which revealed...

Surface texturing using laser is one such technique exhaustively used for enhancing the surface properties of components. In this work, a 2D FEM built to simulate thermo-fluidic phenomena in preplaced IN718 powder. Transient heat transfer and fluid flow were predict temperature velocity fields. Experiments are conducted develop micro-convex dimple texture on surface, which usually enhances hydrophobicity tribological properties. The experimental numerical results good agreement reveal that...

Nowadays Vehicle Ad hoc Networks have an interesting research and application area in real time scenario. Vehicles are embedded with smart sensors, processing ability wireless communication capabilities will lead to efficient development of road safety, comfort, information sharing control while on the road. In this paper, traffic related issues like signal jumps, expiry RCs, Pollution status etc., can be identified corrective actions initiated. This system also used for other applications...

The field experiment was conducted at Mahatma Gandhi Chitrakoot Gramodaya Vishwavidyalaya, Chitrakoot, Satna (M.P.) during the kharif season of 2017-18 and 2018-19 to study effect green gram + sesame intercropping system on nutrient content in seed straw greengram. Nitrogen analysed significantly higher under sole crop over all with a pooled average 3.67%. Similarly, phosphorus potassium greengram noted more 0.34% 0.51%, respectively than that intercropped treatment. Among system, (8:4 row...