Keywords: مطالعه DFT; Ezetimibe; DFT study; Hydrogen bonding; Vibrational analysis; Chemical reactivity;
مقالات ISI مطالعه DFT (ترجمه نشده)
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Keywords: مطالعه DFT; Steel; Acid inhibition; DFT study; Fukui indices analysis; MD Simulation;
Keywords: مطالعه DFT; Indophenol; Sodium borohydride; Reduction mechanism; DFT study; Theoretical calculations;
Keywords: مطالعه DFT; Anion exchange membrane; Ion-conducting channel; Imidazolium; Oligo(ethylene glycol); DFT study;
Keywords: مطالعه DFT; Thermal elimination; Stepwise mechanism; Nitroalkene; DFT study;
Selective fluorescence sensing and quantification of uric acid by naphthyridine-based receptor in biological sample
Keywords: مطالعه DFT; Naphthyridine-based chemosensor; Uric acid; Quantification; Fluorescence “On-Off”; DFT study; Live cell imaging;
Keywords: مطالعه DFT; Diels-Alder reaction; Nitroalkenes; DFT study; Mechanism;
Keywords: مطالعه DFT; Quinoline; Optical properties; Solvatochromism; DFT study; Intracellular probe;
Effect on catecholase activity and interaction with biomolecules of metal complexes containing differently tuned 5-substituted ancillary tetrazolato ligands
Keywords: مطالعه DFT; Metal tetrazolato complexes; Catecholase like activity; DNA binding; Protein binding; DFT study;
Keywords: مطالعه DFT; 3,3-Sigmatropic rearrangement; Elimination; Aromatisation; DFT study; Chugaev; Thiotetracene;
Keywords: مطالعه DFT; Metformin; Bovine serum albumin; Fluorescence quenching; DFT study; Docking
Keywords: مطالعه DFT; Dye-sensitized solar cell; Double donor-acceptor dyes; DFT study; Alkyl chain length; Diffusion length
Keywords: مطالعه DFT; Guanine; Cytosine; Solvent effect; DFT study; QTAIM;
Keywords: مطالعه DFT; DFT; density functional theory; B3LYP; Becke, three-parameter, Lee-Yang-Parr; BDE; bond dissociation energy; IP; ionization potential; ZPE; zero point energy; NBO; natural bond orbital; IC50; the half-maximal inhibitory concentration; DPPH; 2,2-diphen
Keywords: مطالعه DFT; Conformational analysis; DFT study; 2-Oxo(thioxo)-1,2,3,4-tetrahydropyrimidines; X-ray study;
Keywords: مطالعه DFT; 1,2-bis(2-Methoxy-6-formylphenoxy)ethane; 2-aminoethanesulfonic acid; Ni(II) complex; DFT study; Photocatalytic activity
Binuclear mercury (II) complexes of ambidentate sulfonium ylides in comparison with analogous phosphonium-based complexes; synthesis, characterization and a comprehensive theoretical study
Keywords: مطالعه DFT; Sulfonium ylide; Phosphonium ylide; Synthesis; Mercury(II) complex; DFT study;
Mixed phenoxo and azido bridged dinuclear nickel(II) and copper(II) compounds with N,N,O-donor schiff bases: Synthesis, structure, DNA binding, DFT and molecular docking study
Keywords: مطالعه DFT; Dimeric copper and nickel; Mixed bridging; X-ray structure; DNA binding; DFT study; Molecular docking;
0D Bi nanodots/2D Bi3NbO7 nanosheets heterojunctions for efficient visible light photocatalytic degradation of antibiotics: Enhanced molecular oxygen activation and mechanism insight
Keywords: مطالعه DFT; Bi nanodot; Bi3NbO7 nanosheet; 0D/2D heterojunction; Molecular oxygen activation; DFT study;
Theoretical study of the interaction of SF6 molecule on Ag(1â¯1â¯1) surfaces: A DFT study
Keywords: مطالعه DFT; SF6; Ag(1â¯1â¯1); Absorption; DFT study;
Effectual binding of gallic acid with p-sulfonatocalix[4]arene: An experimental and theoretical interpretation
Keywords: مطالعه DFT; pâSulfonatocalix[4]arene; Gallic acid; Host-guest; Fluorescence; Cyclic voltammetry; NMR analysis; DFT study;
β-Trifluoromethylated nitroethenes in Diels-Alder reaction with cyclopentadiene: A DFT computational study
Keywords: مطالعه DFT; Diel-Alder reaction; Trifluoromethylated; dienophiles; DFT study; Mechanism;
DFT study on the alternative NH3 formation path and its functional group effect
Keywords: مطالعه DFT; NH3 formation; DFT study; The functional group effect; Activation energy; Reaction energy;
Synthesis, structural investigation and DFT studies on the intramolecular interaction in group 14 (2-CH3OC6H4)CH2MPh3 (MÂ =Â Si, Ge, Sn, Pb) organometallic compounds
Keywords: مطالعه DFT; Donor-acceptor effects; Intramolecular interaction; Group 14 organometallic compounds; DFT study; Single crystal X-ray diffraction analysis;
Adsorptive mercaptan removal of liquid phase using nanoporous graphene: Equilibrium, kinetic study and DFT calculations
Keywords: مطالعه DFT; Adsorption; Nanoporous; Graphene; Kinetics; Equilibrium; DFT study;
Two D-Ï-A type fluorescent probes based on isolongifolanone for sensing acidic pH with large Stokes shifts
Keywords: مطالعه DFT; Isolongifolanone; Acidic range; Large Stokes shift; DFT study; Logic gate;
Perfluorinated porphyrazines. 3. Synthesis, spectral-luminescence and electrochemical properties of perfluorinated octaphenylporphyrazinatozinc(II)
Keywords: مطالعه DFT; Perfluorinated porphyrazine; Electronic absorption and emission spectra; Electrochemistry; Basic properties; DFT study;
Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies
Keywords: مطالعه DFT; Cadmium(II); Nitrogen donor linker; DFT study; Docking study; Coordination polymer;
Structural, solvatochromism and magnetic properties of two halogen bridged dinuclear copper (II) complexes: A density functional study
Keywords: مطالعه DFT; Dicopper (II) complex; Halogen bridged complexes; Magnetism; DFT study; Solvatochromism;
N-doped CNT nanocatalyst prepared from camphor and urea for gas phase desulfurization: Experimental and DFT study
Keywords: مطالعه DFT; Hydrogen sulfide; Nanocatalyst; Mesoporous nitrogen doped carbon nanotube (N-CNT); Metal-free catalyst; DFT study;
Viscosity induced emission of red-emitting NLOphoric coumarin morpholine-thiazole hybrid styryl dyes as FMRs: Consolidated experimental and theoretical approach
Keywords: مطالعه DFT; Hybrid coumarin styryls; Push-pull chromophores; ICT-TICT; Viscosity sensitivity; DFT study;
Ð theoretical study on ionization of sartans in aqueous media and on interactions with surfactant micelles
Keywords: مطالعه DFT; AT1 receptor antagonists; pKa; Ampholytes; DFT study; Molecular descriptors; B3LYP method;
Structural and luminescent properties of a new 1D Cadmium(II) coordination polymer: A combined effort with experiment & theory
Keywords: مطالعه DFT; Cd(II); X-ray structure; 1D coordination polymer; Supramolecular architecture; Spectroscopic study; DFT study;
Novel Isophthalohydrazide-cDB24C8 cryptand derivative for the selective recognition of fluoride ion: An experimental and DFT study
Keywords: مطالعه DFT; Cryptand; Fluoride; DFT study; Fluorescence; Anion sensing;
Viscometric, thermodynamic and theoretical DFT studies of dl-2-aminobutyric acid in aqueous sodium nitrate solutions at different temperatures
Keywords: مطالعه DFT; Pseudobinary systems; Dynamic viscosities; dl-2-Aminobutyric acid; Sodium nitrate; DFT study; Molecular modeling;
X-ray crystal structure, Hirshfeld surface analysis and DFT study of some cis-5âhydroxyâ2-phosphono-2,5-dihydrofurans
Keywords: مطالعه DFT; Heterocyclic phosphonates; 2-phosphono-2,5-dihydrofurans; Carbohydrate spacers; X-ray diffraction; Hirshfeld surface; DFT study; HOMO-LUMO;
Cyclometalated ruthenium(II) carbonyl complexes containing 2-(biphenylazo)phenolate ligands: Synthesis, structure, DFT study and catalytic activity towards oxidation and transfer hydrogenation
Keywords: مطالعه DFT; Ruthenium(II); C-H activation; Crystal structure; Redox properties; Catalytic activity; DFT study;
Experimental and DFT studies for the kinetics and mechanism of the pyrolysis of 2-(4-substituted-phenoxy)tetrahydro-2H-pyranes in the gas-phase
Keywords: مطالعه DFT; Kinetics; Mechanistic study; Gas phase; DFT study; Tetrahydropyranyl ethers;
Quaternary non-centrosymmetric sulfide Y4GaSbS9: Syntheses, structures, optical properties and theoretical studies
Keywords: مطالعه DFT; Y4GaSbS9; Crystal structure; Nonlinear-optical property; DFT study;
Density functional theory molecular modeling and antimicrobial behaviour of selected 1,2,3,4,5,6,7,8-octahydroacridine-N(10)-oxides
Keywords: مطالعه DFT; 1,2,3,4,5,6,7,8-Octahydroacridine-N(10)-oxide; Antimicrobial activity; DFT study; Disc diffusion; Minimal inhibitory concentration (MIC); Biofilm; Virulence;
DFT study on the C(N)-NO reaction with isolated and contiguous active sites
Keywords: مطالعه DFT; C(N)-NO reaction; DFT study; Reaction energy; Activation energy;
Theoretical study on the formation mechanism of pre-intermediates for PXDD/Fs from 2-Bromophenol and 2-Chlorophenol precursors via radical/molecule reactions
Keywords: مطالعه DFT; PXDD/Fs; Formation mechanism; Radical/molecule reactions; DFT study;
Combining DFT and QSAR computation to predict the interaction of flavonoids with the GABA (A) receptor using electronic and topological descriptors
Keywords: مطالعه DFT; QSAR model; DFT study; Flavonoid derivatives; GABA (A) receptor; Artificial neural network (ANN);
DFT studies and antioxidant activity of Schiff base metal complexes of 2-aminopyridine. Crystal structures of cobalt(II) and zinc(II) complexes
Keywords: مطالعه DFT; Antioxidant activity; Crystal structure; DFT study; Hydrolysis; Schiff base;
Ru(III) mediated CH bond activation of N-(naphthyl)salicylaldimine and related Schiff base ligands: Synthesis, structure, DFT study and catalytic activity
Keywords: مطالعه DFT; Ruthenium(III) Schiff base complexes; CH activation; Crystal structure; DFT study; Catalytic transfer hydrogenation;
Three Co(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand: Synthesis, crystal structures, DFT studies, urease inhibition and molecular docking studies
Keywords: مطالعه DFT; Co(II) complex; X-ray structure; DFT study; Urease inhibitor; Molecular docking; BZINTBFTCQXDSG-OHUAMDITSA-L; ZQVDCRAFHZKSSI-APQYHQPZSA-L; WPROOQPRBJJHBS-VPMYYQCNSA-L;
Synthesis, crystal structure, Hirshfeld surface analysis, electronic structure through DFT study and fluorescence properties of a new anthracene based organic tecton
Keywords: مطالعه DFT; Anthracene-2-(2â²-Pyridyl)imidazole tecton; CHâ¯Ï interaction; Ïâ¯Ï interaction; DFT study; Hirshfeld surface analysis; Fluorescence quenching; ICNMPTJGYOSTPH-UHFFFAOYSA-N; RHSQLEZTJXIUCK-UHFFFAOYSA-N; NQRCRSMUMDAGRR-UHFFFAOYSA-N;
Three Zn(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand: Synthesis, characterization, DFT studies, in vitro antimicrobial evaluation and molecular docking studies
Keywords: مطالعه DFT; Zn(II) complex; X-ray structure; DFT study; Antimicrobial activity; Molecular docking;
4â²-Phenyl-2,2â²:6â²,2â³-terpyridine derivatives-synthesis, potential application and the influence of acetylene linker on their properties
Keywords: مطالعه DFT; Terpyridines; Organic electronics; Luminescence; DFT study; Fluorene; Anthracene;
Synthesis and structural characterization of a dimethylformamide bound dioxouranium(VI) salen based complex with propylene linkage
Keywords: مطالعه DFT; Dioxouranium(VI) salen complex; DMF bound crystal structure; DFT study;