Keywords: محاسبات DFT; Praziquantel; Calcium carbonate; Solid state characterization; DFT calculations; IR spectroscopy; Molecular modeling;
مقالات ISI محاسبات DFT (ترجمه نشده)
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Keywords: محاسبات DFT; β-Aminoenone tautomer; Crystal structure; DFT calculations; Hydrogen bonding; Hirshfeld surface analysis;
Keywords: محاسبات DFT; Dieldrin; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: محاسبات DFT; Carquejiphenol; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: محاسبات DFT; Gold-aryl nanoparticles; Organometallic nanoparticles; Aryldiazonium gold(III) salts; 9-BBN reducing agent; DFT calculations;
Keywords: محاسبات DFT; Ninhydrin; Potentiometry; UV-visible spectroscopy; Cyclic voltammetry; Stability constants; DFT calculations;
Keywords: محاسبات DFT; Dye sensitized solar cells; Liquid crystals; Dye-desorption; High stability; DFT calculations;
Keywords: محاسبات DFT; Curcumin-sulfonamide; Antioxidant; Anti-inflammatory; Anticancer; Molecular docking; DFT calculations;
Keywords: محاسبات DFT; 1-Butyl-3-methylimidazolium nitrate; Vibrational spectra; Molecular structure; Quantum-chemical descriptors; DFT calculations;
Keywords: محاسبات DFT; Imidazolium salt; Hydrogen bonding; Anion-Ï interaction; Ï-Ï stacking; Halogen bonding; Crystal structure; DFT calculations;
Keywords: محاسبات DFT; DFT calculations; NO-synthase; NÏ-Hydroxy-arginine; Tetrahydrobiopterin; Electron tunneling; Catalytic efficiency;
Keywords: محاسبات DFT; Amino acids; IRMPD; Infrared spectroscopy; Gas-phase zwitterions; DFT calculations;
Keywords: محاسبات DFT; Squarylium dye; Sulfonate groups; Optical properties; Charge transfer; Dye sensitized solar cells (DSSC); DFT calculations;
Keywords: محاسبات DFT; Phenylurea herbicide; Hydroxyl radical; Dehalogenation; Advanced oxidation processes; Radiolysis; DFT calculations;
Keywords: محاسبات DFT; DFT calculations; Organoarsenicals; Adsorption; Iron (oxyhydroxides); Dispersion; Monomethylarsonic acid;
Keywords: محاسبات DFT; Melamine - squaric acid dihydrate; X-ray structure; FT-IR spectroscopy; Raman spectroscopy; DFT calculations;
Keywords: محاسبات DFT; Nanostructures; Carbon Nanotubes; Catalyst; Half-metallicity; DFT calculations;
Keywords: محاسبات DFT; Conical intersection; Crystal structure refinement; DFT calculations; Excited states; Quinaldic acid;
Keywords: محاسبات DFT; Coal structure; Hydroxyl group; DFT calculations;
Keywords: محاسبات DFT; Quinoline phosphate; Crystal structure; DFT calculations; Hydrogen bond; Topological analysis;
Keywords: محاسبات DFT; Fullerenes; [2]Catenanes; [2]Rotaxanes; DFT calculations;
Keywords: محاسبات DFT; Nitrogen activation; Electrochemical ammonia formation; DFT calculations; Transition metal nitrides; Reaction mechanisms; Mars-van Krevelen mechanism;
Keywords: محاسبات DFT; Azomethine diimides; Photoluminescence; Electrochemistry; DFT calculations;
Antioxidative mechanisms in chlorogenic acid
Keywords: محاسبات DFT; 5-O-caffeoylquinic acid (PubChem CID: 1794427); ESR experiment; DFT calculations; Thermodynamic approach; Kinetic approach;
Understanding the fragmentation mechanisms of methoxy-, mesyl-, and tosyl-lapachol derivatives by computational chemistry and mass spectrometry analysis
Keywords: محاسبات DFT; Fragmentation mechanisms; Gas-phase reactivity; DFT calculations;
Molecular structure and spectral properties of 4-(1-pyridinium)-butyrate dihydrate and its hydrobromide
Keywords: محاسبات DFT; 4-(1-Pyridinium)-butyric acid bromide; 4-(1-Pyridinium)-butyrate dihydrate; X-ray diffraction; FTIR and Raman spectra; DFT calculations;
Keywords: محاسبات DFT; Aluminum/melamine ratio; Mechanism; Mechanochemical synthesis; Nanostructured aluminum nitride ceramic; DFT calculations;
Keywords: محاسبات DFT; Severe plastic deformation (SPD); Ultrafine-grained (UFG) materials; Nanostructured materials; DFT calculations; Magnesium alloys; Phase transition;
Keywords: محاسبات DFT; Alkaline earth acetylacetonates; DFT calculations; Fourier transform IR and Raman spectra; Natural bond orbital theory; AIM analysis;
Keywords: محاسبات DFT; Characterization; Benzimidazole; FT-IR; 1H and 13C NMR; DFT calculations;
Keywords: محاسبات DFT; Dislocations; Stacking fault; Electron microscopy; DFT calculations; SrTiO3;
Keywords: محاسبات DFT; Ionophores; Crystal structure; NMR analysis; FT-IR analysis; Spectrometric analysis; DFT calculations; IBGRZFJSYBITAZ-VXGSOOKQSA-N;
Keywords: محاسبات DFT; Nicotine; Potentiometry; Cyclic Voltammetry; Stability Constants; DFT Calculations;
Keywords: محاسبات DFT; Polyfluorinated 2-chloroquinolines; Nucleophilic substitution; Ammonia; Polyfluorinated aminoquinolines; DFT calculations;
Keywords: محاسبات DFT; Free energy; Defect cluster; bcc Fe; DFT calculations;
Keywords: محاسبات DFT; Acetic acid; Steam reforming; DFT calculations; Solvent effect; Dehydrogenation;
Keywords: محاسبات DFT; Homoserine lactones; β-Keto amide; DFT calculations; Keto-enol tautomers; Quorum sensing;
Keywords: محاسبات DFT; supercapacitors; activated carbon; ageing mechanism; pore structure; DFT calculations;
Keywords: محاسبات DFT; Carbazole; Luminescence; Organic semiconductor; Amorphous materials; OLEDs; DFT calculations;
Keywords: محاسبات DFT; Dye sensitized solar cell; Organic dye; Phenoxazine(POZ); DFT calculations;
Comparative study of hydrolytic and electron-driven processes in carboplatin biotransformation
Keywords: محاسبات DFT; Carboplatin transformation; Electron-driven reactions; DFT calculations; Hybrid mechanism; Nonclassical Pt-water interactions;
Synthesis, characterization, density functional study and antimicrobial evaluation of a series of bischelated complexes with a dithiocarbazate Schiff base ligand
Keywords: محاسبات DFT; Crystal structure; DFT calculations; Dithiocarbazate; Antimicrobial activity; Cis/trans configuration;
Keywords: محاسبات DFT; Atom-solid interactions; Silicon; Bismuth; Indium; Sodium; Scanning tunneling microscopy; DFT calculations;
A path to design stronger superacids by using superhalogens
Keywords: محاسبات DFT; Superhalogen; Superacid; Gas phase acidity; Vertical detachment energy; DFT calculations;
Keywords: محاسبات DFT; Homogeneous catalysis; Ruthenium catalysis; DFT calculations; Green chemistry; Alkene; C-H alkylation;
Detection of an unusual intermediate in the photolysis of an iron tricarbonyl complex
Keywords: محاسبات DFT; Iron; Photolysis; Organometallic; IR spectroscopy; DFT calculations;
Keywords: محاسبات DFT; Oxygen reduction reaction; Non-precious metals; Graphene; Single iron site; DFT calculations;
Structure and hydrogen bonding in 5-(dimethylphenylammonium)-valeric acid bromide hydrate
Keywords: محاسبات DFT; 5-(Dimethylphenylammonium)-valeric acid bromide hydrate; X-ray diffraction; Hydrogen bond; FTIR and Raman spectra; DFT calculations;
Solid state bonding situation of benzyl silanes: Influence of an intramolecular ammonium group
Keywords: محاسبات DFT; Organosilanes; Benzyl compounds; Ammonium compounds; X-ray crystal structures; Bent's rule; DFT calculations;
Keywords: محاسبات DFT; Sum frequency generation; Orientation analysis; Interfaces; DFT calculations;