Keywords: محاسبات DFT; Titanium; Sulfoxide; DFT computations; Hydrobenzoin; Oxidation mechanism; IDCNEUZYHIVVIS-UHFFFAOYSA-N; JARHZORQWSMXBM-UHFFFAOYSA-N;
مقالات ISI محاسبات DFT (ترجمه نشده)
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Keywords: محاسبات DFT; H-bond; DFT computations; Self-assembly;
Keywords: محاسبات DFT; DFT computations; QTAIM analysis; Polarized continuum model; Regioselectivity; Ruthenium catalyst; Click reaction;
Keywords: محاسبات DFT; Electrocatalyst; ORR; 2D materials; DFT computations;
Keywords: محاسبات DFT; Pyrimidine-2,4,6(1H,3H,5H)-trione; Barbituric acid; DFT computations; α-Glucosidase inhibition; Post-prandial hyperglycemia; Molecular docking
Synthesis, spectroscopic properties and DFT studies of copper(II) complex of (E)-1-((2,4-dichlorophenylimino)methyl)naphthalen-2-ol
Keywords: محاسبات DFT; Schiff base Cu(II) complex; X-Ray diffraction; FT-IR spectroscopy; DFT computations; UV-Vis. spectroscopy; NBO analysis;
A theoretical design of some silole-based dibenzothiophene-S,S-dioxide semiconducting compounds for red phosphorescence
Keywords: محاسبات DFT; Dibenzothiophene-S,S-dioxide; Siloles; Red phosphorescence; PhOLED; DFT Computations;
Zinc and copper complexes of stilbene iminopyridine ligands with η2-Olefin binding mode
Keywords: محاسبات DFT; Iminopyridine; Olefin; Zinc complexes; Copper(I) coordination polymer; X-ray diffraction; DFT computations;
Nitric oxide photo-release from a ruthenium nitrosyl complex with a 4,4â²-bisfluorenyl-2,2â²-bipyridine ligand
Keywords: محاسبات DFT; Nitric oxide; Ruthenium complexes; Two-photon absorption; Photochemistry; DFT computations;
Isomerization and luminescent properties of Schiff-base aluminum complexes containing 1H-pyrrole-2-carbaldehyde moieties
Keywords: محاسبات DFT; Aluminum complexes; Schiff-base ligands; DFT computations;
X-ray crystal structure, Hirshfeld surface analysis and DFT computations of a γ-hydroxyphosphine oxide derivative [(4âhydroxyâ2-methylpentan-2-yl)diphenylphosphine oxide]
Keywords: محاسبات DFT; γ-hydroxyphosphine oxide; Intramolecular hydrogen bonding; X-ray diffraction; Hirshfeld surface; DFT computations;
Mechanism and oxidation state involved in the nitric oxide (NO) photorelease in a terpyridine-bipyridine-based ruthenium nitrosyl complex
Keywords: محاسبات DFT; Ruthenium complexes; Nitric oxide; NO release; DFT computations;
Highly twisted tetra-N-phenylbenzidine-phenanthroimidazole based derivatives for blue organic light emitting diodes: Experimental and theoretical investigation
Keywords: محاسبات DFT; TPB; Phenanthroimidazole; DFT computations; Photoluminescence; Electrochemical; Electroluminescence;
Another look at structure of gold clusters Aun from perspective of phenomenological shell model
Keywords: محاسبات DFT; Gold clusters; Au20; Phenomenological shell model; Frank-Kasper structure; DFT computations;
Furan-based diketopyrrolopyrrole chromophores: Tuning the spectroscopic, electrochemical and aggregation-induced fluorescent properties with various intramolecular donor-acceptor spacers
Keywords: محاسبات DFT; Diketopyrrolopyrroles; Syntheses; Photophysics; Electrochemistry; DFT computations;
Structural, spectroscopic, electronic, nonlinear optical and thermodynamic properties of a synthesized Schiff base compound: A combined experimental and theoretical approach
Keywords: محاسبات DFT; Vibrational spectroscopy; NMR chemical shifts; Electronic properties; DFT computations; NLO analysis; Thermodynamic properties;
DFT computational study on the phosphate functionalized SWCNTs as efficient drug delivery systems for anti-osteoporosis zolendronate and risedronate drugs
Keywords: محاسبات DFT; DFT computations; (4,4)-armchair CNT; Drug delivery; Phosphate functionalization; Anti-osteoporosis drug;
Phosphate functionalized (4,4)-armchair CNTs as novel drug delivery systems for alendronate and etidronate anti-osteoporosis drugs
Keywords: محاسبات DFT; (4,4)-Armchair CNT; Phosphate functionalization; Drug delivery; Anti-osteoporosis drug; DFT computations;
Methionine one-electron oxidation: Coherent contributions from radiolysis, IRMPD spectroscopy, DFT calculations and electrochemistry
Keywords: محاسبات DFT; Methionine oxidation; Sulfoxide; Pulse radiolysis; Mass spectrometry; IRMPD; DFT computations; Electrochemistry;
Conformations of propargyl alcohol and its interaction with acetylene: A matrix isolation infrared and DFT computations
Keywords: محاسبات DFT; H-bonded complexes; Matrix isolation; Infrared; Acetylene; Propargyl alcohol; DFT computations;
Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate
Keywords: محاسبات DFT; Contact ion pair; Intermolecular hydrogen bonds; DFT computations; Polarizable continuum model; Classical MD simulations;
The first observation of cis and trans isomers for bibenzo[d]imidazole-based compounds influenced by halogen substituent effects
Keywords: محاسبات DFT; Cis–trans isomers; Bibenzo[d]imidazoles; Crystal structures; DFT computations
Regioregular electrochromic polymers based on thienyl derivatives of fluorescent pyrene monomers: Optical properties, spectroelectrochemistry and quantum chemical study
Keywords: محاسبات DFT; Thienyl derivatives; Pyrene; EPR/UV–vis–NIR spectroelectrochemistry; DFT computations
Molecular hyperpolarizabilities of push-pull chromophores: A comparison between theoretical and experimental results
Keywords: محاسبات DFT; Non linear optics; DFT computations; MP2 computations; Two-state model; Azo compounds; Heterocycles;
Weak coordination of neutral S- and O-donor proximal ligands to a ferrous porphyrin nitrosyl. Characterization of 6-coordinate complexes at low T
Keywords: محاسبات DFT; Iron porphyrins; Nitrosyl complexes; trans S-; O- and N-donors; UV–visible and FTIR spectra; DFT computations
Influence of the substitution pattern on the optoelectronic properties of oligofuran and oligothiophene–phosphole chains
Keywords: محاسبات DFT; Phosphole; Thiophene; Furan; UV spectra; DFT computations; Fluorescence
Interconversions between oxalic acid monoamide rotamers: Photochemical process versus tunneling
Keywords: محاسبات DFT; Rotamers; Energy levels; Matrix isolation infrared spectroscopy; Photochemistry; Quantum tunneling; DFT computations;
The 2,2′-diindolylmethane dianion supporting scaffold for group 15 compounds
Keywords: محاسبات DFT; 2,2′-Diindolylmethane; Phosphorus; Antimony; Aminostibine; DFT computations
Density functional theory Raman spectra of cyclic selenium clusters Sen (n = 5-12)
Keywords: محاسبات DFT; Selenium clusters; Raman spectra; DFT computations;
The nature of intramolecular interactions determining the σ− constants for aromatic systems
Keywords: محاسبات DFT; σ− constants; Substituents effects; DFT computations; Aromatic compounds; Hammett equation
retro-Cheletropic ene reactions with 2-carbena-1,3-dioxolane as chelefuge
Keywords: محاسبات DFT; retro-Cheletropic ene reactions; Dioxocarbenes; Ketenimines; Carbodiimides; DFT computations;
Determination of relative configuration of symmetrical bis-Tröger’s base derivatives
Keywords: محاسبات DFT; Bis-Tröger’s bases; Relative configuration; Spectral determination; Chromatographic determination; DFT computations
Solid-state structure of O-aminoalkyl derivatives of 7-hydroxy-4-methylcoumarin by 13C CP/MAS NMR and X-ray diffraction methods
Keywords: محاسبات DFT; 7-O-Aminoalkyl-4-methylcoumarins; X-ray diffraction data; 13C CP/MAS NMR analysis; DFT computations;
Matrix-isolation FT-IR study of (CsBr)n and (CsI)n (n = 1-3)
Keywords: محاسبات DFT; FT-IR spectroscopy; Matrix isolation; DFT computations; Caesium halides; Dimer; Trimer;
Structural and computational studies of Cp(CO)2(PCy3)MoFBF3, a complex with a bound BF4- ligand
Keywords: محاسبات DFT; Weakly coordinating ligand; DFT computations; Hydride transfer reactions; Metal hydride; Molybdenum complex;
Benzothiazole appended lower rim 1,3-di-amido-derivative of calix[4]arene: Synthesis, structure, receptor properties towards Cu2+, iodide recognition and computational modeling
Keywords: محاسبات DFT; 1,3-Di-benzothiazole-amido-derivative of calix[4]arene (L); Selective recognition of Cu2+; Fluorescence quenching; S2O2 binding core of L; DFT computations; ESI-MS
Reaction of Moore's ketene (tert-butylcyanoketene) with 1,3-cyclopentadiene and 1,3-cyclohexadiene. Is periselectivity controlled by the dynamic of trajectories at the bifurcation point?
Keywords: محاسبات DFT; Ketene (Moore's Ketene); 1,3-Cyclic diene; Periselectivity; DFT computations; X-ray diffraction;
Conformational properties of the disaccharide building units of hyaluronan
Keywords: محاسبات DFT; Hyaluronan; DFT computations; Conformation; Hydrogen bonding; NBO analysis
Metal-ligand interactions in Fe(II)-dioxime complexes
Keywords: محاسبات DFT; Transition metal dioxime complexes; Hydrogen bonding; Charge transfer interactions; DFT computations; Natural bond orbital analysis;
FT-IR and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) and the complexes CoL2(H2O)2(NO3)2, NiL2(H2O)2(NO3)2
Keywords: محاسبات DFT; 3,5-Dimethyl-1H-pyrazole-1-carboxamidine; Transition metal complexes; DFT computations; FT-IR; Scaled quantum mechanical analysis
Modeling of ZnS quantum dots synthesis by DFT techniques
Keywords: محاسبات DFT; Quantum dots; Luminescent materials; DFT computations; ZnS, Local density approximation
Cobalt(II) complexes with disubstituted 3-aminopyrazole derivative: Mononuclear Co(II) complex with in situ prepared formamidine ligand
Keywords: محاسبات DFT; Cobalt(II); 4-Acetyl-3-amino-5-methylpyrazole; Formamidine; FT-IR; DFT computations
Theoretical study of the strong intramolecular hydrogen bond and metal–ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes
Keywords: محاسبات DFT; Transition metal complexes; Hydrogen bonding; Charge transfer interactions; DFT computations; Natural bond orbital analysis
Conformational studies on the prion protein 115-122 fragment
Keywords: محاسبات DFT; Prion; β-Sheet; Hydrogen bonding; DFT computations; Aqueous solution;
Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone
Keywords: محاسبات DFT; FT-IR; FT-Raman; Scaled quantum mechanical method; DFT computations; Conformation;
Synthesis under self-controlled reaction conditions: Reaction of tetraamminezinc(II) chloride with 3,5-dimethyl-1-thiocarboxamide pyrazole
Keywords: محاسبات DFT; Crystal growth; XRD; FT-IR; Thermal analysis; DFT computations
Mechanism of the gas phase reactions of the C5H5Ni+ and C5H5Co+ ions with substituted pyridines. A combined experimental and theoretical study
Keywords: محاسبات DFT; ITMS techniques; C5H5Co+ and C5H5Ni+ ions; DFT computations; Reaction mechanism
Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity
Keywords: محاسبات DFT; Transition metal complexes; Computational chemistry; NMR; Optical activity; Relativistic effects; Solvent effects; DFT computations
The mechanism of transition metal catalyzed carbonylation of allyl halides: A theoretical investigation
Keywords: محاسبات DFT; Carbonylation; Transition metal catalysis; Reaction mechanism; DFT computations
Softening of the potential-energy surface in polymer electrolytes on the addition of nanoparticles
Keywords: محاسبات DFT; Polymer electrolytes; Cation mobility; Nanoparticles; Quasi-elastic neutron scattering; Inelastic neutron scattering; DFT computations; Molecular dynamics computation;