Keywords: محاسبات DFT; GMAKMHATMBHDEX-HMEFTMDHSA-N; CBFRACFWVSTNFN-DMDRBTLESA-N; Protected muramic acid; Structural analysis; X-ray crystallography; DFT calculations;
مقالات ISI محاسبات DFT (ترجمه نشده)
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Keywords: محاسبات DFT; Excess electron localization; Electron evolution dynamics; Hydrated protonated imidazole clusters; DFT calculations; Ab initio molecular dynamics simulations;
Keywords: محاسبات DFT; Nucleic acid bases; (Hyper)polarizabilities; NLO properties; Ab initio calculations; DFT calculations; Solvent effects;
Keywords: محاسبات DFT; Sucralose; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Keywords: محاسبات DFT; Infrared and Raman spectra; Conformations; DFT calculations; 1-Chloro-1-methyl-1-silacyclohexane;
Keywords: محاسبات DFT; Thiourea derivative; Crystal structure; DFT calculations; Vibrational studies; NMR and electronic spectra; Molecular electrostatic potential (MEP);
Keywords: محاسبات DFT; Lumazine; Fluorescence; Hydrogen bonding; DFT calculations; Charge redistribution; Intrinsic reaction coordinate analysis;
Keywords: محاسبات DFT; Hydration; Sarcosine; Oligomer; Zwitterion; DFT calculations; Raman spectra;
Keywords: محاسبات DFT; Phenylazoindole dye; Azo-hydrazone tautomer; Crystal structure; DFT calculations; Antimicrobial activity;
Keywords: محاسبات DFT; Gliadins; Coumarin; Anthocyanidin; Raman spectroscopy; NMR spectroscopy; DFT calculations;
Keywords: محاسبات DFT; Gold-boron clusters; Reactivity indexes; DFT calculations;
Keywords: محاسبات DFT; Chemical agglomeration; Electric precipitator; DFT calculations; PM2.5;
Keywords: محاسبات DFT; Kekulene; Polycyclic aromatic hydrocarbons (PAHs); Nheterocycles; DFT calculations; Hâ¢â¢â¢H interaction; Energy decomposition analysis (EDA); H stripping;
Keywords: محاسبات DFT; Alkoxychalcone; Crystal structure; FT-IR; NMR spectroscopy; DFT calculations
Keywords: محاسبات DFT; Syntheses; Single-crystal X-ray structure; DFT calculations; ABaMQ4 compounds
Keywords: محاسبات DFT; Mannich bases; DFT calculations; Tautomerism; pKa differences; OH stretching frequency predictions
Keywords: محاسبات DFT; Hydrogen bonds; Proton transfer; Phosphoric acid; Sulfuric acid; N,N-dimethylformamide; DFT calculations
Keywords: محاسبات DFT; Organic–inorganic hybrid material; Crystal structure; IR absorption; DFT calculations
Hydrogen-bonded complexes of ethynethiol and hydrogen cyanide trapped in low-temperature argon matrices
Keywords: محاسبات DFT; Matrix-isolation; Hydrogen-bonded complexes; Photochemistry; Thiazole; Infrared spectroscopy; DFT calculations;
Identification of a narrow band red light-emitting phosphor using computational screening of ICSD: Its synthesis and optical characterization
Keywords: محاسبات DFT; Nitride phosphors; ICSD; LED; DFT calculations; Materials discovery;
Diffusion of interstitial species (H and O atoms) in fcc systems (Al, Cu, Co, Ni and Pd): Contribution of first and second order transition states
Keywords: محاسبات DFT; Diffusion; Hydrogen and oxygen; Metallic systems; DFT calculations;
Structural and spectroscopic differences among the potassium 5-hydroxypentanoyltrifluoroborate salt and the furoyl and isonicotinoyl salts
Keywords: محاسبات DFT; Potassium 5-hydroxypentanoyltrifluoroborate salt; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Phase transformation in the C form of myristic-acid crystals and DFT calculations
Keywords: محاسبات DFT; Myristic-acid crystals; Phase transformation; Raman scattering; X-ray powder diffraction; DFT calculations;
Case study of 2-vinyloxypyridine: Quantitative assessment of the intramolecular CHâ¯N hydrogen bond energy and its contribution to the one-bond 13C1H coupling constant
Keywords: محاسبات DFT; Intramolecular CHâ¯N hydrogen bond; Energy of intamolecular hydrogen bond; One-bond 13C1H; Coupling constants; DFT calculations; 2-Vinyloxypyridine;
Adsorption of SF6 decomposition components over Pd (1â¯1â¯1): A density functional theory study
Keywords: محاسبات DFT; SF6 decomposition components; Pd(1â¯1â¯1) adsorbent; Surface adsorption; DFT calculations;
Competing intramolecular vs. intermolecular hydrogen bonding in phosphoryl-containing secondary alkanols: A structural, spectroscopic and DFT study
Keywords: محاسبات DFT; Secondary P,P-diphenylphosphorylalkanols; Hydrogen bonding; X-ray diffraction; FTIR spectroscopy; DFT calculations; Solutions;
Spectroscopic characterization, crystallographic elucidation and DFT investigation of 5-fluoro-6-(4-methylpiperazin-1-yl)benzo[d]thiazol-2-amine
Keywords: محاسبات DFT; 2-aminobenzothiazole; Single-crystal X-ray; H-bonding interactions; Amino-imino tautomer; DFT calculations;
Synthesis, molecular structure analyses and DFT studies on new asymmetrical azines based Schiff bases
Keywords: محاسبات DFT; Azines; Crystal structures; DFT calculations; TD-DFT calculations;
Synthesis and DFT calculations of 2-thioxo-1,2-dihydropyridine-3-carbonitrile as versatile precursors for novel pharmacophoric hybrid molecules
Keywords: محاسبات DFT; Pyridinethiones; Thieno[2,3-b]pyridines; Alkylation; Cyclization; Bis(thieno[2,3-b]pyridines); DFT calculations;
Para-xylyl linked bis-imidazolium ionic liquids: A study of the conformers of the cation and of the anion-cation hydrogen bonding
Keywords: محاسبات DFT; α,αⲠdiimidazolium-p-xylene; Para-xylyl; Bis-imidazolium; Conformers; Raman measurements; DFT calculations;
Specific solvent effect on the photophysical behavior of substituted chromones: A combined fluorescence, DFT and MD study
Keywords: محاسبات DFT; Chromone; Fluorescence solvatochromism; DFT calculations; MD simulation; Specific hydrogen bonding;
2-hydroxy-5-methylisophthalaldehyde based fluorescent-colorimetric chemosensor for dual detection of Zn2+ and Cu2+ with high sensitivity and application in live cell imaging
Keywords: محاسبات DFT; Schiff base; Zn2+ and Cu2+ sensor; Spectroscopic analysis; Cell imaging; DFT calculations;
Experimental and theoretical interpretation of magnetic ground state of FeMnO3
Keywords: محاسبات DFT; Bixbyite; FeMnO3; Neutron diffraction; Magnetic structure; Mössbauer studies; Magnetodielectric studies; DFT calculations;
Fast dark cis-trans isomerization of azopyridine derivatives in comparison to their azobenzene analogues: Experimental and computational study
Keywords: محاسبات DFT; Azobenzene; Azopyridine; Photoisomerization reaction; DFT calculations;
FT-IR, FT-Raman, UV-Vis, NMR and structural studies of carquejyl acetate, a distinctive component of the essential oil from Baccharis trimera (less.) DC. (Asteraceae)
Keywords: محاسبات DFT; Carquejyl acetate; Baccharis trimera; Vibrational spectra; Molecular structure; Force field; DFT calculations;
Synthesis, characterization, NLO properties, antimicrobial, CT-DNA binding and DFT modeling of Ni(II), Pd(II), Pt(II), Mo(IV) and Ru(I) complexes with NOS Schiff base
Keywords: محاسبات DFT; Schiff base; Metal complexes; Spectroscopic characterization; DFT calculations; NLO properties; DNA-binding studies;
Vibrational spectroscopic (FT-IR, FT-Raman), anti-inflammatory, docking and molecular characteristic studies of Ni(II) complex of 2-aminonicotinaldehyde using theoretical and experimental methods
Keywords: محاسبات DFT; (Ni(II)CANA); DFT calculations; Homo-Lumo; In vivo anti-inflammatory activity; Molecular docking;
Local reactivity through fukui function on endohedral mono-metallofullerenes
Keywords: محاسبات DFT; Mono-endohedral fullerene; DFT calculations; Fukui function;
DFT and vibrational spectroscopy study of 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid
Keywords: محاسبات DFT; 1-Butyl-3-methylimidazolium trifluoromethanesulfonate; Vibrational spectra; Conformations; Molecular structure; Descriptor properties; DFT calculations;
Insight into phosphate doped BiVO4 heterostructure for multifunctional photocatalytic performances: A combined experimental and DFT study
Keywords: محاسبات DFT; Phosphate doped BiVO4; p-amino salicylic acid; Ibuprofen; Staphylococcus aureus; DFT calculations;
Mechanism of rhodium(III)-catalyzed formal C(sp3)H activation/spiroannulation of α-arylidene pyrazolones with alkynes: A computational study
Keywords: محاسبات DFT; Rhodium; Spiroannulation; CH activation; Reaction mechanism; DFT calculations;
Origin of p-type half-metallic ferromagnetism in carbon-doped BeS: First-principles characterization
Keywords: محاسبات DFT; Doping; Formation energetics; Half-metallic ferromagnetism; DFT calculations;
Cation-Ï interaction of the univalent sodium cation with [2.2.2]paracyclophane: Experimental and theoretical study
Keywords: محاسبات DFT; Sodium cation; [2.2.2]Paracyclophane; Cation-Ï interaction; Electrospray ionization mass spectrometry; DFT calculations; Structures;
Dirac-like band structure of LaTESb2 (TEâ¯=â¯Ni, Cu, and Pd) superconductors by DFT calculations
Keywords: محاسبات DFT; Electronic structure; DFT calculations; Dirac materials; Superconductivity;
Colorimetric oxygen sensor based on nano-sized black TiO2 catalysts: DFT modeling and experiments
Keywords: محاسبات DFT; Colorimetric O2 sensor; DFT calculations; Three-phase reaction; O2 re-uptake in black TiO2;
Van der Waals interactions and the properties of graphite and 2H-, 3R- and 1T-MoS2: A comparative study
Keywords: محاسبات DFT; DFT calculations; Molibdenum disulfide; Graphite; Elastic properties; Structural properties;
Transition metal ions in ZnO: Effects of intrashell coulomb repulsion on electronic properties
Keywords: محاسبات DFT; ZnO; Transition metal ions; Electronic structure; Exchange splitting; DFT calculations;
The computational probing of carrier transport in MAPbI3âxClx
Keywords: محاسبات DFT; MAPbI3âxClx perovskites; DFT calculations; Cl incorporation; Carrier transport performance;
A computational study on semiconducting Si60, Si59Al and Si59P nanocages
Keywords: محاسبات DFT; Silicon fullerenes; Nanostructures; Semiconductivity; DFT calculations;
Interaction of the univalent silver cation with [Gly6]-antamanide: Experimental and theoretical study
Keywords: محاسبات DFT; Univalent silver cation; [Gly6]-antamanide; Complexation; Extraction and stability constants; DFT calculations; Structures;