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251. Density functional theory and surface reactivity study of bimetallic Ag n Y m (n+m = 10) clusters

252. Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach

253. How can nickel decoration affect H 2 adsorption on B 12 P 12 nano-heterostructures?

254. Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion

255. Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations

256. Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes

257. Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells

259. A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake

260. Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses

261. C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach

262. Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors

263. Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome

264. Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications

265. Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations

266. Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study

267. First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability

268. Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response

269. Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages

270. High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study

271. Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C 20 fullerenes: A quantum-chemical study

272. Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation

273. Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation

274. Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome

275. Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study

276. Facile synthesis, DNA binding, Urease inhibition, anti-oxidant, molecular docking and DFT studies of 3-(3-Bromo-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone and 3-(3-Bromo-5 chloro-phenyl)-1-(2-trifluoromethyl-phenyl)-propenone

277. A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds

278. Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene

279. Supported protic ionic liquid membrane based on 3-(trimethoxysilyl)propan-1-aminium acetate for the highly selective separation of CO2

280. Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study

281. Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies

282. Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (S)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione: A combined experimental and DFT study

283. Binding affinity and permeation of X12Y12 nanoclusters for helium and neon

284. Benchmark study of bond dissociation energy of Si X (X F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)

285. Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages

286. Benchmark study of structural and vibrational properties of scandium clusters

287. O 3 and SO 2 sensing concept on extended surface of B 12 N 12 nanocages modified by Nickel decoration: A comprehensive DFT study

288. Adsorption of thiophene on the surfaces of X 12 Y 12 (X = Al, B, and Y = N,P) nanoclusters; A DFT study

289. DFT study of acceleration of electrocyclization in photochromes under radical cationic conditions: Comparison with recent experimental data

290. Density functional theory study of geometric and electronic properties of full range of bimetallic AgnYm (n + m = 10) clusters

291. Transportation of hydrogen atom and molecule through X 12 Y 12 nano-cages

292. Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides

293. DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster

294. Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles

295. Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach

296. Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study

297. Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent

298. Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

299. Theoretical investigation on radical anion promoted electrocyclization in photochromes

300. Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study

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