Keywords: محاسبات DFT; Sum frequency generation; Orientation analysis; Interfaces; DFT calculations;
مقالات ISI محاسبات DFT (ترجمه نشده)
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Keywords: محاسبات DFT; Cesiated surface; DFT calculations; Work function; Molecular dynamics; Surface processes;
New cyrhetrenyl and ferrocenyl sulfonamides: Synthesis, characterization, X-ray crystallography, theoretical study and anti-Mycobacterium tuberculosis activity
Keywords: محاسبات DFT; Organometallic sulfonamide; Cyrhetrene; Ferrocene; Anti-Mycobacterium tuberculosis activity; DFT calculations;
Keywords: محاسبات DFT; Tetraphenylphosphonium; Bis(trifluoromethanesulfonyl)imide; FT-Raman; Infrared spectra; DFT calculations;
Keywords: محاسبات DFT; Electronic states; Corrosion inhibitors; Selenourea; DFT calculations;
Keywords: محاسبات DFT; 4-amino-1,2,4-triazole; DFT calculations; NMR chemical shifts; FT-IR vibrational frequencies; Antileishmanial activity;
Fingerprinting of [60]fullerene derivatives substitution patterns
Keywords: محاسبات DFT; Cycloaddition; DFT calculations; [60]Fullerene derivatives; Structure elucidation; Vibrational spectroscopy;
Keywords: محاسبات DFT; Sumanene; Diffuse excess electron; Hyperpolarizability; DFT calculations;
Vibrational spectroscopic and supramolecular studies applied to a chloramphenicol derivative
Keywords: محاسبات DFT; Chloramphenicol derivative; Vibrational spectroscopy; DFT calculations; Full interaction maps;
Keywords: محاسبات DFT; 3-Hydroxyphenylacetates; Spectroscopic study; DFT calculations; Microbial analysis;
Keywords: محاسبات DFT; Single crystal structure analysis; Hydrogen bonding; Oxime ligands; DFT calculations;
Molecular structure and vibrational spectra of quercetin and quercetin-5'-sulfonic acid
Keywords: محاسبات DFT; Quercetin and quercetin-5'-sulfonic acid; FT-IR and FT-Raman studies; DFT calculations; Molecular structure; Hydrogen bonds;
Keywords: محاسبات DFT; Transition metal complexes; Schiff base of indole-3-carboxaldehyde; Single crystal X-ray diffraction study; DFT calculations; Corrosion inhibition properties;
Keywords: محاسبات DFT; Natural polymer; Potassium-ion batteries; Long life; DFT calculations; Nitrogen-doped carbon;
Keywords: محاسبات DFT; Diphenylacettylene derivatives; Fluorescence; ICT; Intramolecular hydrogen bond; DFT calculations; Excited state;
Keywords: محاسبات DFT; Crystal structures; Spectroscopy; DFT calculations; Isoniazid; Schiff bases;
Keywords: محاسبات DFT; Cycloaddition; Selectivity; Mechanism; DFT calculations; Intramolecular; Isoxazolidines;
Keywords: محاسبات DFT; Strontium cation; Macrocyclic lactam receptor; Complexation; DFT calculations; Structures;
Keywords: محاسبات DFT; Diarylmethylium salts; Silyl enol ethers; Diastereoselectivity; DFT calculations;
Keywords: محاسبات DFT; Coumarin-pyrazolone hybrid; Fluorescence turn-on probe; Biothiols detection; Michael acceptor; ICT inhibition; DFT calculations;
Keywords: محاسبات DFT; Keteniminium salts; Cyclobutaniminium salts; [2+2] cycloaddition; Aminocyclobutane; DFT calculations;
Keywords: محاسبات DFT; Organo-germanium chemistry; Hybrid clusters; Germanium chalcogenide clusters; Nitrile ligands; X-ray diffraction; DFT calculations;
Keywords: محاسبات DFT; Organo-germanium chemistry; Hybrid clusters; Germanium chalcogenide clusters; Nitrile ligands; X-ray diffraction; DFT calculations
Keywords: محاسبات DFT; Push–pull chromophore; Hyperpolarizability; Synthesis; NLO; Inverted solvatochromic behavior; DFT calculations
Keywords: محاسبات DFT; BBXLTCJLMLXTQQ-SFHVURJKSA-N; DILYRUOFIDYKDM-KXBFYZLASA-N; MJALVYXIIUYLHJ-IBGZPJMESA-N; JQWKXHRCTIVVFU-SFHVURJKSA-N; Benzazaborole; Iodide; Fluorescence; Ozone; DFT calculations;
Keywords: محاسبات DFT; Vinca alkaloids; Vinblastine; Quaternization; Reaction mechanism; DFT calculations;
Keywords: محاسبات DFT; Phosphorous tribromide (PBr3); Intermolecular potential; DFT calculations; Force-field; Molecular dynamics simulation;
Keywords: محاسبات DFT; DFT calculations; Dispersion interactions; Montmorillonites; Interlayer counterions; Structural distortions;
Keywords: محاسبات DFT; Boron and aluminum hydrides; Nanoparticles; DFT calculations;
Keywords: محاسبات DFT; Magnesium tetraborate; Electronic structure; Optical properties; DFT calculations
Keywords: محاسبات DFT; Chalcone; Crystal structure; 3 di-thienyl-3yl-propenone; Cyclic voltammetry; DFT calculations
Keywords: محاسبات DFT; Methoxyphenols; Vibrational cross-sections; Far-IR spectroscopy; DFT calculations; Synchrotron infrared source;
Keywords: محاسبات DFT; Piperidine-4-carboxylic acid; 2,6-Dichloro-4-nitrophenol; X-ray diffraction; DFT calculations; Infrared spectra; Hydrogen bond
Keywords: محاسبات DFT; Molecular electronics; DFT calculations; Transport properties; Single-molecule junction
Keywords: محاسبات DFT; Band structure; DFT calculations; Tantalum doped diamond films; Raman spectroscopy; X-ray diffraction; Electrical properties;
Keywords: محاسبات DFT; Silicon nanocrystals; Quantum dots; Electronic properties; DFT calculations; Oxygenated dots; Stoichiometry;
Keywords: محاسبات DFT; Dinuclear copper(II) complex; Copper cuprizone; Electronic structure; DFT calculations
Keywords: محاسبات DFT; 1-Alkyl-3-ethylimidazolium bromide; Aqueous biphasic system; DFT calculations; Extraction of dyes; Ionic liquids; Liquid–liquid equilibrium.ABS, aqueouss biphasic system; DFT, density functional theory; IL, ionic liquid; LLE, liquid–liquid equilibrium; MD
Keywords: محاسبات DFT; Chlorogenic acid; Vibrational spectra; NMR spectra; UV spectrum; DFT calculations
Keywords: محاسبات DFT; 2,6-Dimethyl-5-hepten-2-ol; ORACFL assay; ABTS assay; DFT calculations; Structure-reactivity relationships; Synthetic odorants
Keywords: محاسبات DFT; Sulfonamides; Phenols; FTIR; Rietveld refinement; DFT calculations; Amide-imide tautomerism
Keywords: محاسبات DFT; Oxygen reduction reaction; Platinum shelled electrocatalysts; DFT calculations; Inexpensive metals
Keywords: محاسبات DFT; Steel; Pyrazine derivatives; DFT calculations; MD simulation;
Keywords: محاسبات DFT; Hybrid fuel cell; Carbonate/oxide composite; DFT calculations; Impedance spectroscopy;
Keywords: محاسبات DFT; DFT calculations; Prothionamide; Potential energy surface map; NBO; Vibrational spectra; ELF
Keywords: محاسبات DFT; Praziquantel; DFT calculations; IR spectroscopy; Schistosomiasis; Molecular modeling;
Keywords: محاسبات DFT; Cyclopropeneiminophosphazenes; Proton sponges; Organic superbases; DFT calculations;
Keywords: محاسبات DFT; Pyridazine perchlorate; IR spectra; DFT calculations; Phase transitions; Hydrogen bonds;
Keywords: محاسبات DFT; Alkoxychalcone; FT-IR; Raman; NMR and UV-vis spectroscopies; DFT calculations;
Keywords: محاسبات DFT; Light-emitting electrochemical cells; Iridium complexes; DFT calculations; Thiazole; Benzimidazole;