Keywords: محاسبات DFT; Ru complexes; Redox-active ligands; Cyclic voltammetry; X-ray crystal structure; DFT calculations;
مقالات ISI محاسبات DFT (ترجمه نشده)
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Keywords: محاسبات DFT; Isothiosemicarbazone; Uranyl complex; Tetradentate ligand; DFT calculations; Fluorescence; X-ray analysis;
Keywords: محاسبات DFT; Difluoroboron acetylacetonates; X-ray diffraction; IR and Raman spectra; DFT calculations; Frequency shift correlations; Intermolecular interactions; ZIPITEXCCHWJTM-UHFFFAOYSA-N; MOWGMPMNCDDRSE-UHFFFAOYSA-N; DZJSJZADQWQZHW-UHFFFAOYSA-N;
Keywords: محاسبات DFT; Strain; FTS; d-Band; DFT calculations;
Keywords: محاسبات DFT; Bisindolylmaleimide; Heat-resistant polymer; Photoluminescence; DFT calculations;
Keywords: محاسبات DFT; Terahertz spectroscopy; Amino acids; Conformational freedom; DFT calculations; Side chain;
Keywords: محاسبات DFT; Low coordination; Chelating ligand; Tetrylenes; NMR spectroscopy; DFT calculations;
Keywords: محاسبات DFT; Nickel; Linear trinuclear compounds; Tetradentate Schiff bases; X-ray crystal structure; DFT calculations; Crystal packing;
Keywords: محاسبات DFT; 2-(Hydroxymethyl)-1-methyl-piperidine; p-Hydroxybenzoic acid; Hydrogen bonds; DFT calculations; FTIR and NMR spectra;
Keywords: محاسبات DFT; Graphene-based heterostructures; DFT calculations; Electronic properties; Schottky contact;
Keywords: محاسبات DFT; Hydroxyapatite; Surface structure; Hydroxyl migration; Surface activity; DFT calculations;
Keywords: محاسبات DFT; Hexose; Oligosaccharides; Lactose; Lactic acid; Gramicidin S; Calcium; Potassium; Probe electrospray ionization; Dipping PESI; Remote sampling; Point-of-care analysis; Lactose intolerance; Dairy food; DFT calculations;
Keywords: محاسبات DFT; Oxidized carbon nanostructures; Cisplatin; Drug delivery systems; DFT calculations; Spectroscopic properties;
Keywords: محاسبات DFT; Iron pincer complexes; X-ray crystallography; Solid-state magnetic susceptibility; Mössbauer spectroscopy; DFT calculations;
Keywords: محاسبات DFT; Bifunctional electrocatalysts; Biomass-derived carbon; Oxygen reduction reaction; Oxygen evolution reaction; DFT calculations;
Keywords: محاسبات DFT; Tetraketones; X-ray analysis; DFT calculations; Zirconium; Keto-enol tautomerism;
Keywords: محاسبات DFT; Bis(thiosemicarbazone); Copper; Cyclic voltammetry; DFT calculations; Redox potential;
Keywords: محاسبات DFT; Substituent effects; DFT calculations; Cyclopropanones; Oxyallyls;
Keywords: محاسبات DFT; 2D-SiC; Nonmetal atoms; Magnetic properties; DFT calculations;
Keywords: محاسبات DFT; DFT calculations; Di-o-quinones; Acenes; Metal complexes; Magnetic properties;
Keywords: محاسبات DFT; Aryl pyridine; NLO studies; X-ray structure; DFT calculations;
Keywords: محاسبات DFT; DFT calculations; Molybdenum carbides; Pt-like catalysts; Hydrogen evolution reaction;
Keywords: محاسبات DFT; Sulfonamide; SCXRD; Hirshfeld surface analysis; DFT calculations; Vibrational analysis;
Keywords: محاسبات DFT; N-maleanilinic acids; vibrational spectroscopy (FT-IR and Raman), mass spectrometry; Thermal analyses; XRD; DFT calculations;
Keywords: محاسبات DFT; Chalcone; Flavanone; X-ray structures; DFT calculations;
Keywords: محاسبات DFT; 6-Hydroxyquinolinium bromide monohydrate; X-ray diffraction; FTIR spectrum; Hydrogen bonds; DFT calculations;
Keywords: محاسبات DFT; Photocatalysis; Hierarchical structures; Oxygen vacancies; Water splitting; DFT calculations;
Keywords: محاسبات DFT; Polynuclear complexes; Metal ions; Nitrilotripropionic acid; Solution studies; DFT calculations;
Keywords: محاسبات DFT; Ferrocene; Thiols; Allylic thioethers; Nucleophilic substitution; Regioselectivity; DFT calculations;
Keywords: محاسبات DFT; Thiadiazole 1,1-dioxides; NMR; FTIR and UV-Vis spectroscopy; DFT calculations;
Keywords: محاسبات DFT; Cellulose fibers; Structural evolution; DFT calculations; Overall water splitting; Large scale;
Keywords: محاسبات DFT; Chiral phosphine ligands; Ruthenium(II) complexes; Asymmetric transfer hydrogenation; DFT calculations;
Keywords: محاسبات DFT; Charge separation; Oxygen vacancy; Photoelectrochemical water splitting; Photoanodes; DFT calculations;
Keywords: محاسبات DFT; Aza-Michael addition; Solvent-free; Catalyst-free; Raman spectroscopy; NMR spectroscopy; Gas chromatography/mass spectrometry; DFT calculations; Fitting a set of coupled differential equations; Amine-assisted transition state;
Keywords: محاسبات DFT; CS; chitosan; DFT; density functional theory; FTBH; Formaldehyde tert-butyl hydrazone; HOBt; 1-Hydroxybenzotriazole hydrate; TBME; tert-Butyl methyl ether; TMSCN; Trimethylsilyl cyanide; Acetophenone (PubChem CID: 7410); Ethyl benzoylformate (PubChem CID:
Keywords: محاسبات DFT; Peptide radical ions; Ion-molecule reaction; DFT calculations; Glutathione; Keto/iminol forms;
Keywords: محاسبات DFT; Hydrogen titanate nanotubes; Solar cells; DFT calculations;
Keywords: محاسبات DFT; Schiff base; X-ray diffraction; DFT calculations; 4-Pyridine carboxaldehyde;
Keywords: محاسبات DFT; Biopolymer cellulose; ZnO nanoparticle; Self-assembly mechanism; Interfacial property; DFT calculations;
Keywords: محاسبات DFT; Tautomers; FTIR spectra; UV-vis spectra; NMR spectra; DFT calculations;
Keywords: محاسبات DFT; Acetylcholine; Choline; Ion transfer voltammetry; Room-temperature ionic liquid membrane; Lipophilicity; DFT calculations;
Keywords: محاسبات DFT; Pyrazoles; Pyrazolones; Natural pyrazole; Tautomerism; DFT calculations; Antioxidants; Structural design;
Keywords: محاسبات DFT; Clavulanate potassium; Absolute configuration; DFT calculations; ECD; VCD;
Keywords: محاسبات DFT; Ru (II) complex; Oxime; X-ray structure; Electrochemistry; DFT calculations; Transfer hydrogenation;
Keywords: محاسبات DFT; Cobalt phosphide; S-doping; Bifunctional water-splitting electrocatalysts; DFT calculations; Urea-phosphate route;
Keywords: محاسبات DFT; Phosphorene; DFT calculations; Electronic properties; Strain engineering;
Keywords: محاسبات DFT; Mesoporous materials; SBA-15; Functionalization; Adsorption; Removal; Pharmaceuticals; DFT calculations;
Keywords: محاسبات DFT; kinetic studies; Polarizability; Hyperpolarizability; DFT calculations;
Keywords: محاسبات DFT; Levaquin; Potentiometry; UV-visible spectroscopy; Cyclic voltammetry; Stability constants; DFT calculations;
Keywords: محاسبات DFT; Bispyridinium compounds; FTIR; Raman; UV-vis; NMR spectra; DFT calculations; Antifungal activity;