Keywords: محاسبات DFT; 1D-NMR; 2D-NMR spectroscopy; Single crystal-XRD; DFT calculations; Antimicrobial activities
مقالات ISI محاسبات DFT (ترجمه نشده)
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: محاسبات DFT; DFT calculations; X-ray crystal structures; Cyclic voltammetry; Nickel dimers; 1,4-Hydroquinone; Phosphines
Keywords: محاسبات DFT; Zeolites; 1,2,4-Trimethylbenzene disproportionation; Reaction intermediates; GC-MS; DFT calculations;
Keywords: محاسبات DFT; Methyl aziridine-2-carboxylate; Matrix isolation infrared spectroscopy; DFT calculations; Photoisomerization; Photofragmentation
Keywords: محاسبات DFT; DFT calculations; Manganese complexes; Redox-active ligands; Valence tautomerism; Spin-forbidden reactions; Minimum energy crossing points;
Keywords: محاسبات DFT; 2-Bromofluorene; 2,7-Dibromofluorene; Enthalpy; Gibbs energy; Combustion; Phase transitions; Vapour pressure; DFT calculations;
Keywords: محاسبات DFT; 6-Nitro-1,3-benzothiazole-2(3H)-thione; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: محاسبات DFT; Barium cation; Antamanide; Complexation; DFT calculations; Structures
Keywords: محاسبات DFT; Univalent thallium cation; Antamanide; Complexation; Extraction and stability constants; DFT calculations; Structures
Keywords: محاسبات DFT; Michael addition; DMAD; DFT calculations; 1,3-Prototropic shift; α-Imino ester;
Keywords: محاسبات DFT; Potassium cation; Antamanide; Complexation; DFT calculations; Structures;
Keywords: محاسبات DFT; Nanoneedles; Carbon nanotubes; Boron nitride nanotubes; DFT calculations; Topological analysis;
Keywords: محاسبات DFT; H3O+ cation; Antamanide; Protonation; DFT calculations; Structures;
Keywords: محاسبات DFT; 'Aldo'-keteniminium salts; Cyclobuteniminiums; [2+2] cycloaddition; Diels-Alder reaction; Cyclobutenone; DFT calculations;
Keywords: محاسبات DFT; Aza-Michael addition; Maleic anhydride; 1,3-Prototropic shift; DFT calculations; Reactant-complex;
Keywords: محاسبات DFT; DFT calculations; Graphene; Graphene nanoribbon; External electric field
Keywords: محاسبات DFT; Raman spectroscopy; Dft calculations; Scytonemin; Radiation protectant; Astrobiology; Extremophilic cyanobacteria;
Keywords: محاسبات DFT; Schiff base; Sn(IV) complex; Formation constants; Thermodynamics; DFT calculations;
Keywords: محاسبات DFT; Copper; Nitric acid; Inhibitors; Quinoxalines; DFT calculations
Keywords: محاسبات DFT; Phthalocyanine; Zinc; Cadmium; DFT calculations; Microwave synthesis
Keywords: محاسبات DFT; Twin Polymerization; Germanium; 4H-1,3,2-benzo[d]dioxagermine; IR spectroscopy; Mass spectrometry; DFT calculations
Keywords: محاسبات DFT; Flexible MOF; CO2 sorption; Silver pyrazolate; X-ray structure; DFT calculations
Keywords: محاسبات DFT; Oxyluciferin; Photoinduced dissociation; Isotope labeling; DFT calculations; Bioluminescence; Scrambling;
Keywords: محاسبات DFT; Raman spectra; Alcohols; Low-frequency vibrations; DFT calculations; Conformers
Keywords: محاسبات DFT; Polycyclic aromatic hydrocarbons; Dimethylanthracene isomers; DFT calculations; Environmental pollutants; Biodegradation rates; Mutagenicity;
Keywords: محاسبات DFT; Polymer; Twin polymerization; 2,2â²-spirobi[4H-1,3,2-benzodioxasiline]; ReaxFF; Reactive molecular dynamics; DFT calculations;
Keywords: محاسبات DFT; Nipecotic acid; Squaric acid; Hydrogen-bonded complex; X-ray; FTIR and NMR; DFT calculations;
Keywords: محاسبات DFT; Atom-solid interactions; Silicon; Bismuth; Silver; Scanning tunneling microscopy; DFT calculations;
Keywords: محاسبات DFT; 2-Furoic acid; DFT calculations; Molecular structure; Intermolecular hydrogen bond; Vibrational spectra
Keywords: محاسبات DFT; Phenyl radical; Redox potential calculation; Phenyllithium; DFT calculations; Coupled cluster calculations; Explicit solvation;
Keywords: محاسبات DFT; Hydroxyphenylacetic acid isomers; Polymer; Electropolymerization; DFT calculations; Radical cation; Spin density
Keywords: محاسبات DFT; Amino acids; Proton affinity; Gas-phase acidity; Kinetic method; DFT calculations
Keywords: محاسبات DFT; Manganese-Schiff base complex; Crystal structure; Noncovalent interactions; DFT calculations; Catecholase-like Activity;
Keywords: محاسبات DFT; Bromopyrazone; Vibrational spectroscopy; UV–vis. spectroscopy; DFT calculations; Electronic properties
Keywords: محاسبات DFT; Kinetic solvent effect; Naringenin; DPPH radical; Ethanol-water mixtures; Reichardt and KAT parameters; DFT calculations;
Keywords: محاسبات DFT; 6-Acetyl-2,2-dimethyl-chromane; DFT calculations; IR and Raman spectroscopy; NBO analysis; X-ray crystal structure determination
Keywords: محاسبات DFT; 2,3,4,5,6-Pentafluorophenylacetic acid; Vibrational spectra; DFT calculations; First hyperpolarizability; HOMO and LUMO
Keywords: محاسبات DFT; FT-IR; Crystal structure; Hydrogen bonds; DFT calculations; Ionophores; X-537A
Keywords: محاسبات DFT; Raman Spectroscopy; DFT calculations; Tripeptides; Bovine serum albumin; Betalactoglobulin; Lysozyme
Keywords: محاسبات DFT; Ampicillin; FTIR/ATR spectroscopy; Raman microscopy; DFT calculations; X-ray powder diffraction; Thermal analysis;
Keywords: محاسبات DFT; Ethane; Ethene; Detecting; AlNNT; SiCNT; DFT calculations
Keywords: محاسبات DFT; Thallium; Zinc; Arene complex; Ether complex; Weakly coordinating anion; Crystal structure; DFT calculations
Keywords: محاسبات DFT; Boron nitride nanotube; Al-doped boron nitride nanotube; Cis-platin; Neda-platin; DFT calculations;
Keywords: محاسبات DFT; 1-Alkenes; Norbornenes; Catalysis; Tantalacyclopentanes; Carboalumination; DFT calculations;
Keywords: محاسبات DFT; Polynorbornanes; Acid chloride; Polycycles; Quadricyclane; DFT calculations;
Keywords: محاسبات DFT; Gold nanostructures; DFT calculations; Hydrogen transfer;
Keywords: محاسبات DFT; DFT calculations; Lithium niobate; Electronic properties; Optical properties;
Keywords: محاسبات DFT; Gas-phase sulfate esters reactivity; Nucleophilic substitution at S vs C; DFT calculations; Energy profiles of reactions; Dynamic hindrance of reaction channels;
Keywords: محاسبات DFT; N2/CH4 separation; Gas purification; DFT calculations;
Keywords: محاسبات DFT; Allyl formates; Thermal decomposition; Mechanism; DFT calculations;