Keywords: مطالعات DFT; Benzothiazoline; Boron complexes; Molecular simulation; DFT studies; NLO properties;
مقالات ISI مطالعات DFT (ترجمه نشده)
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Keywords: مطالعات DFT; Benzylamine; Chlorobenzene; Copper-catalyzed; CN coupling; DFT studies;
Keywords: مطالعات DFT; Carbazoles; Fluorescence activity; Au nanoparticles; Green synthesis; Micelles; DFT studies;
Keywords: مطالعات DFT; Dianionic corroles; Anion-induced deprotonation; Spectral properties; DFT studies;
Keywords: مطالعات DFT; CH activation; palladium; Lewis acid; DFT studies;
Keywords: مطالعات DFT; Nicotinic acid pyrogallol co-crystal; Structural characteristics; Vibrational spectral analysis; DFT studies; Thermal analysis; Anti-cancer activity;
Keywords: مطالعات DFT; Calix[4]arene; Amino thiadiazole ligand; Fluorescent sensor; Cation receptor; Silver(I) recognition; DFT studies; Physiological environment;
Keywords: مطالعات DFT; Benzimidazole; Dibutyltin dilaurate; Spectroscopy; DFT studies;
Keywords: مطالعات DFT; Guanylated bioamine; Agmatine; Tautomerism; Conformations; Intramolecular H-bonding; Superbasicity; DFT studies;
Keywords: مطالعات DFT; Nickel complexes; Indenyl ligands; 1,5-Cyclooctadiene; X-ray diffraction; DFT studies
Keywords: مطالعات DFT; Hydrogen bonding; Silanethiolates; Imidazolium salts; Crystal structure; DFT studies
Keywords: مطالعات DFT; Organic crystal; Spectroscopic studies; Thermal studies; Antimicrobial evaluation; DFT studies
Keywords: مطالعات DFT; Azo–azomethine; Spectroscopy; DFT studies; X-ray powder diffraction; Genotoxicity; Ames test
Keywords: مطالعات DFT; N-Heterocyclic carbene; Pyrazine; Cu(I)-NHC; Solid state structure; Catalysis; DFT studies
Keywords: مطالعات DFT; Zinc complexes; Benzohydrazide; Crystal structure; Photoluminescence; DFT studies
Keywords: مطالعات DFT; Rhenium; Chromone; Spectral characterization; DFT studies; Crystal structure
Synthesis, structure and DNA binding properties of a homodinuclear Cu(II) complex: An experimental and theoretical approach
Keywords: مطالعات DFT; Homodinuclear complex; Crystal structure; DNA binding affinity; Molecular docking; DFT studies;
Substituted effect on some water-soluble Mn(II) salen complexes: DNA binding, cytotoxicity, molecular docking, DFT studies and theoretical IR & UV studies
Keywords: مطالعات DFT; Mn(II) complexes; DNA binding; Cytotoxicity; Molecular docking; DFT studies;
An experimental and DFT study on free radical scavenging activity of hesperetin Schiff bases
Keywords: مطالعات DFT; Hesperetin; Schiff bases; Antioxidant activity; DFT studies; Kinetics, SPLET (Sequential Proton Loss Electron Transfer); SPL-HAT (sequentional proton loss hydrogen atom transfer) mechanism;
Linker length dependence of the chromogenic properties of polymethylene-vaulted trans-bis(2-aminotroponato)palladium(II) complexes
Keywords: مطالعات DFT; Palladium; 2-AminoTroponato complex; Photophysics; XRD analyses; DFT studies;
Electrocatalytic proton reduction by thiolate-capped triiron clusters [Fe3(CO)9(μ3-SR)(μ-H)] (Râ¯=â¯iPr, tBu)
Keywords: مطالعات DFT; Triiron clusters; Thiolate; Electrocatalytic proton reduction; DFT studies;
Novel Zn(II) complexes of 1,3-diphenyl-4-(arylazo)pyrazol-5-one derivatives: Synthesis, spectroscopic properties, DFT calculations and first order nonlinear optical properties
Keywords: مطالعات DFT; Azopyrazolones; Synthesis; Complexes; Spectroscopic analysis; DFT studies; Optical properties;
Cd(II) and Ni(II) complexes from aroyl hydrazones: Unravelling the intermolecular interactions and electronic, crystal structures through experimental and theoretical studies
Keywords: مطالعات DFT; Crystal structures; Aroyl hydrazones; Hirshfeld surface analysis; ESP; DFT studies; Dipole moment;
Synthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative
Keywords: مطالعات DFT; Isoxazole; Synthesis; Photophysical properties; Organic photovoltaic device; DFT studies;
Synthesis, spectroscopic characterization and crystallographic behavior of ethyl 2-(4-methyl-(2-benzylidenehydrazinyl))thiazole-4-carboxylate: Experimental and theoretical (DFT) studies
Keywords: مطالعات DFT; Ethyl 2-(4-methyl-(2-benzylidenehydrazinyl))thiazole-4-carboxylate; 1,3-Thiazole; DFT studies;
Synthesis, characterization, computational studies and biological evaluation of S-benzyl-β-N-[3-(4-hydroxy-3-methoxy-phenylallylidene)]dithiocarbazate
Keywords: مطالعات DFT; Dithiocarbazate; DFT studies; HL1; B3LYP 6-311++ G (d, p); S. aureus; E. coli; Antibacterial;
The experimental and theoretical landscape of a new antiplatelet drug ticagrelor: Insight into supramolecular architecture directed by CHâ¯F, Ïâ¯Ï and CHâ¯Ï interactions
Keywords: مطالعات DFT; Single crystal XRD; DFT studies; Hirshfeld surface; Supramolecular synthon; Ï stacking;
Synthesis, characterization, thermal and DFT studies of S-methyl-β-N-(3-(2-nitrophenyl)allylidene)dithiocarbazate as anti-bacterial agent
Keywords: مطالعات DFT; Dithiocarbazate; DFT studies; Thermal; Chemical potential; Antibacterial;
A versatile “on-off-on” quinoline pyrazoline hybrid for sequential detection of Cu2+ and Sâ ions towards bio imaging and tannery effluent monitoring
Keywords: مطالعات DFT; Copper; DFT studies; Fluorescent imaging; Quinoline; Sulphide; Tannery effluent;
Mono and dinuclear bis(ortho-tolyl)platinum(II) compounds containing diethyl sulfide ligands: Synthesis, DFT studies and use as precursors in cycloplatination reactions
Keywords: مطالعات DFT; Bis(ortho-tolyl)platinum(II) compounds; Dimerization; DFT studies; Cyclometalation; Imine ligands;
Synthesis, characterization, crystal structures and DFT studies of some new 1,2,4-triazole and triazolidin derivatives
Keywords: مطالعات DFT; Triazole and triazolidin derivatives; Thiourea derivatives; X-ray; NMR; DFT studies;
Experimental and theoretical analysis of a rare nitrato bridged 3d-4f complex containing LaZn2 core synthesized from a Zn(II) metalloligand
Keywords: مطالعات DFT; 3d-4f; Salen-type; Hirshfeld; DFT studies; La(III); Crystal structures;
Synthesis, crystal structure, electrochemical properties and DFT calculations of three new Zn(II), Ni(II) and Co(III) complexes based on 5-bromo-2-((allylimino)methyl)phenol Schiff-based ligand
Keywords: مطالعات DFT; Schiff base; Crystal structure; Electrochemical properties; DFT studies;
Quantum chemical calculations and molecular docking studies of 5-(4-chlorobenzylidene)thiazolidine-2,4-dione(CTD) and its mannich product 5-(4-chlorobenzylidene)-3-(morpholinomethyl)thiazolidine-2,4-dione (CMTD)
Keywords: مطالعات DFT; Molecular docking; DFT studies; NLO; 3-Dehydroquinase;
Stereoselective green synthesis and molecular structures of highly functionalized spirooxindole-pyrrolidine hybrids - A combined experimental and theoretical investigation
Keywords: مطالعات DFT; [3Â +Â 2] cycloaddition; Spirooxindole-pyrrolidine hybrids; Ionic liquid; X-ray crystal structure; DFT studies;
Pt(II) and Pd(II) complexes with ibuprofen hydrazide: Characterization, theoretical calculations, antibacterial and antitumor assays and studies of interaction with CT-DNA
Keywords: مطالعات DFT; Platinum(II); Palladium(II); Ibuprofen hydrazide; Spectroscopic analysis; DFT studies; Antiproliferative assays;
Microwave-assisted synthesis, structural characterization, DFT studies, antibacterial and antioxidant activity of 2-methyl-4-oxo-1,2,3,4-tetrahydroquinazoline-2-carboxylic acid
Keywords: مطالعات DFT; Tetrahydro-4-quinazolinone-2-carboxylic acid; Fragmentation pattern; Single crystal X-ray structure; DFT studies; Antimicrobial studies; Antioxidant activity;
New Pd/Pt-[60]fullerene complexes of phosphorus ylides as anticancer agents: Cytotoxic investigation and DFT calculations
Keywords: مطالعات DFT; Pd/Pt-[60]fullerene complexes; Synthesis; Phosphorus ylide; Cytotoxicity; DFT studies; Cyclic voltammetry;
Structural, spectral and theoretical study of the coordination of 3,6-bis(2-pyridyl)tetrazine ligand with zinc(II) and mercury(II)
Keywords: مطالعات DFT; Zinc(II); Mercury(II); Coordination polymer; Crystal structure; DFT studies; CSD studies;
Choline based ionic liquids as sustainable corrosion inhibitors on mild steel surface in acidic medium: Gravimetric, electrochemical, surface morphology, DFT and Monte Carlo simulation studies
Keywords: مطالعات DFT; Ionic liquids; Sustainable corrosion inhibitors; Temkin isotherm; Mixed type corrosion inhibitors; MC simulations; DFT studies;
Chemistry of oxidomolybdenum(IV) and -(VI) complexes with ONS donor ligands: Synthesis, computational evaluation and oxo-transfer reactions
Keywords: مطالعات DFT; Thiosemicarbazone; Oxidomolybdenum(IV/VI); X-ray structure; OAT reaction; DFT studies;
Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine
Keywords: مطالعات DFT; Sulfamonomethoxine; DFT studies; Hirshfeld surface analysis; Lattice energy;
Aldoxime based biphenyl-azo derivative for self-assembly, chemosensor (Hg2+/Fâ) and bioimaging studies
Keywords: مطالعات DFT; Aldoxime; Azo derivative; Chemosensors; Photoisomerization; Self-assembly; Aggregation induced emission; Fluorescence; DFT studies; Living cells;
Spectral, DFT and X-ray diffraction studies on regioselective synthesis of thiazolo-quinazoline system
Keywords: مطالعات DFT; 2-Tetralone; Quinazoline-thione; DFT studies; X-ray diffraction; Thiazino-quinazoline;
Growth, density functional theory (DFT) and spectral studies on L-2-aminobutyric acid -biologically active material
Keywords: مطالعات DFT; Organic crystal; DFT studies; Solution growth; X-ray diffraction; Nuclear magnetic resonance; Thermal analysis; Nonlinear optical material;
Synthesis, characterization and antibacterial activity evaluation of trinuclear Ni(II) complexes with N-substituted salicylhydrazide ligands
Keywords: مطالعات DFT; DMF; N,N-dimethylformamide; DMA; N,N-dimethylamine; py; pyridine; DMSO; dimethylsulfoxide; MeOH; methanol; ESI; electrospray ionization; SC-XRD; single crystal X-ray diffraction; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular
Synthesis and femtosecond third order nonlinear optical properties of push-pull trans-A2B-corroles
Keywords: مطالعات DFT; Trans-A2B-corroles; Femtosecond; Charge-transfer; Third order nonlinear optical properties; DFT studies;
Experimental and theoretical investigations on Pd(II) host-guest compound: Deciphering the structural and electronic features of a potential bioactive complex
Keywords: مطالعات DFT; Pd(II); Crystal structures; Salen-type; Hirshfeld; DFT studies; Molecular docking; Charge distribution;
Diaminomaleonitrile-based azo receptors: Synthesis, DFT studies and their antibacterial activities
Keywords: مطالعات DFT; Azo-azomethine; Antibacterial activities; Diaminomaleonitrile; DFT studies; Solvatochromism;
Experimental and theoretical studies on photoluminescent Zn(II) host complex with an open book structure: Implication on potential bioactivity and comparison with its ligand and Zn(II), Pd(II) siblings
Keywords: مطالعات DFT; Zn(II); Salen-type; Hirshfeld; DFT studies; Molecular docking;