Design, Synthesis and Characterization of N‐Substituted Heteroaromatics: DFT‐Studies and Organic Light Emitting Device ApplicationBlue emissionCarbazoleDensity functional calculationsFluorescenceOLEDSchiff's base condensation of 4,5〥imethyl2﹑henylenediamine with various aldehydes namely fluorenearboxaldehyde ...
Synthesis and optimization of activated carbon from Doum (Chamaerops humilis) fiber via pyrolysis-assisted H<inf>3</inf>PO<inf>4</inf> activation for removal of bisphenol A and α-Naphthol 2024, Diamond and Related Materials Show abstract Removal of congo red from water by adsorption onto act...
Fig. 1. Overview of the application of artificial intelligence technology in the design and synthesis of energy catalytic materials. 2.1. Machine learning models for intelligent design of materials ML method belongs to AI technology, which studies selecting appropriate algorithms from data, automatically...
The synthesis and characterization of the pyrazole-derived molecule BM-01 were conducted using spectroscopy (1H,13C NMR, ATR-IR). Subsequently, its corrosion inhibition on carbon steel was assessed using a HCl solution (1 M). Evaluations involved various methods (electrochemical, weight loss, compu...
Also, Density functional theory (DFT) including HOMO-LUMO energies, ESP map, thermochemical parameters, and theoretical IR spectrum was employed to study the reactivity descriptors of 9i and 9a as the most and least potent compounds respectively. Based on the DFT study, compound 9i was softer ...
synthesis, and characterization of various analogous of quinolin-2-one nucleus and evaluation of their anticancer activity against MCF-7 cells (adenoma breast cancer cell line). Fourteen new compounds have been synthesised using suitable synthetic route and are characterized by FTIR,1H NMR,13C NMR ...
Design of state machines, data paths, arbitration and clock domain crossing logic Logic synthesis, and timing constraints Exposure to Design For Test, understanding of scan concept and writing DFT friendly RTL Unified Power Format for simulation, synthesis and electrical rule checking Equivalence checking...
Our trajectory has been one where trial-and-error has been followed by intuition, and often rapid progress is made if the synergy between theorists, who can often generate and suggest a list of compounds for possible synthesis, and experimentalists is exploited. High-throughput calculations based ...
3) shows, a well known Hantzsch dihydropyridine synthesis to obtain final derivative. The structures of various synthesized compounds were assigned on the basis of different chromatographic, spectral studies and qualitative and quantitative organic analytical studies. The physical data, FTIR, and 1H NMR...
Structures and activities of some of these derivatives indicated that, the C-2 anilino substituents are largely solvent-exposed. Show abstract New pyrimidine derivatives as efficient organic inhibitors on mild steel corrosion in acidic medium: Electrochemical, SEM, EDX, AFM and DFT studies 2015, ...