نمایش نتایج جستجو برای
کلمات کلیدی: DFT
موارد یافت شده: 65
1 - سنتز، شناسایی، مطالعه نظری و بررسی اثر سمیت سلولی کمپلکس های نیکل II) با لیگاندهای کی لیت شونده ی 3-هیدروکسی‌فلاون، دفریپیرون و مالتول (چکیده)2 - Impact of Different Groups on Properties of All Members of the Series of 1-X-Benzotriazole Derivatives (X= H, OH, NH2, Cl and CH3) (چکیده)
3 - Nonlinear optical properties of 3,3′-biindole 2,2′(1H,1′H)-dione derivatives (چکیده)
4 - A combined experimental, Hirshfeld surface analysis, and theoretical study on fac-[tri(azido)(tris(2-pyridyl)amine)iron(III)] (چکیده)
5 - New phosphonium bromobismuthate as selective catalytic reagent in the heterocyclization reactions (چکیده)
6 - Bivalent metal complexes of a novel Schiff base of vitamin B6: green synthesis, characterization, DFT studies, AIM analysis and antibacterial studies (چکیده)
7 - Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin (چکیده)
8 - Computational design of molecularly imprinted polypyrrole biosensor for urea detection: A density functional theory study (چکیده)
9 - NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study (چکیده)
10 - Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations (چکیده)
11 - Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration (چکیده)
12 - Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study (چکیده)
13 - Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach (چکیده)
14 - Synthesis, characterization, third-order non-linear optical properties and DFT studies of novel SUBO bridged ball-type metallophthalocyanines (چکیده)
15 - Effect of micelles and reverse micelles on nonlinear optical properties of potassium dichromate and Staphylococcus aureus treatment (چکیده)
16 - موتیف های سوپرامولکولی شناخته شده در یک سری از ترکیبهای افزایشی اسید-باز بر پایه پیریدین-N-اکسید-2،5-دیکربوکسیلیک اسید و بازهای آلی: برهمکنش های هیدروژنی درون و بین مولکولی (چکیده)
17 - Recurrent Supramolecular Motifs in a Series of Acid–Base Adducts Based on Pyridine-2,5-Dicarboxylic Acid N-Oxide and Organic Bases: Inter- and Intramolecular Hydrogen Bonding (چکیده)
18 - Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II) (چکیده)
19 - Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations (چکیده)
20 - An inorganic–organic hybrid supramolecular framework based on the γ-[Mo8O26]4− cluster and cobalt complex of aspartic acid: X-ray structure and DFT study (چکیده)
21 - Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach (چکیده)
22 - Evaluation of N—H···S and N—H···π interactions in O,Oʹ-diethyl N-(2,4,6-trimethylphenyl)thiophosphate: a combination of X-ray crystallographic and theoretical studies (چکیده)
23 - Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent (چکیده)
24 - Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates (چکیده)
25 - The First C(O) NHP (O)- based Phosphoric Triamide Structure With an N–H ••• π Hydrogen Bonding: A Combination of X-ray Crystallography And Theoretical Study to Evaluate The Strength of Hydrogen Bonds (چکیده)
26 - Synthesis and Application Of Fluorinated a- Diimine Nickel Catalyst For Ethylene Polymerization: Deactivation Mechanism (چکیده)
27 - Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate (چکیده)
28 - The roles of H- bonding, π- stacking, and antiparallel CO ⋯ CO interactions in the formation of a new Gd (III) coordination polymer based on pyridine-2,6- dicarboxylic acid (چکیده)
29 - Mechanism of 1,3‑ dipolar cycloaddition reactions of indan‑ 1‑ one enamines with aryl nitrile oxide: a DFT analysis (چکیده)
30 - Crystal Structure (X-ray) and Solid State Computational (DFT/Hirshfeld Surface) Study for Probing the New Efficient and Recyclable Oxidant of 1,2-Ethandiylbis(triphenylphosphonium) Peroxodisulfate Dihydrate (چکیده)
31 - Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: ADFT approach (چکیده)
32 - Homosynthon Robustness in the Stabilization of New 1D Polymeric Mercury(II) Complex With Anthranilic Acid Ligand and Generation of 3D Supramolecular Network: Experimental and DFT Studies (چکیده)
33 - Theoretical study of the adsorption of carbon dioxide on nanostructured nickel catalysts (چکیده)
34 - Effect of Particle Size on the Adsorption of carbon monoxide on Cobalt: A Density-Functional Theory Study (چکیده)
35 - Synthesis and Characterization of a Cobalt (II) Complex with N, N/, N// -Tris ( 2-pyrimidinyl) Dimethylentriamine (چکیده)
36 - On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15-Lipoxygenase Inhibitors Based on Eugenol Derivatives (چکیده)
37 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
38 - Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study (چکیده)
39 - A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline (چکیده)
40 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
41 - N-bromosuccinimide (NBS)-promoted, threecomponent synthesis of a,b-unsaturated isoxazol-5(4H)- ones, and spectroscopic investigation and computational study of 3-methyl-4-(thiophen-2-ylmethylene)isoxazol- 5(4H)-one (چکیده)
42 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
43 - Vibrational assignment of calcium acetylacetonate (چکیده)
44 - New Oxo Centered Basic p-Chlorobenzoate Bridging Heterotrinuclear Complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray Crystal Structure, and Theoretical DFT Study (چکیده)
45 - Effect of t-butyl substitutions in β position on the enol-keto equilibrium and intramolecular hydrogen bond strength of β-dicarbonyl: A vibrational spectroscopy and DFT study (چکیده)
46 - The structure study of 1,3-diaryl-3H-benzo[f]chromenes (چکیده)
47 - Structure and vibrational assignment of bis(benzoylacetone)copper(II) (چکیده)
48 - Structure of 2,4,5-triphenyl-1H-Imidazole and the substitution effect of F, Cl, and OH groups in para position of 2-Ph ring; A DFT study (چکیده)
49 - A facile one-pot synthesis of functionalized fused benzochromene derivatives via intramolecular Wittig reactions (چکیده)
50 - Structure and vibrational assignment of bis(benzoylacetonato)copper(II) (چکیده)
51 - Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach (چکیده)
52 - X-ray structure and theoretical studies on a palladium(II) Schiff base complex (چکیده)
53 - Synthesis, spectroscopy, DFT and crystal structure investigations of 3-methoxy-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its Ni(II) and Mo(VI) complexes (چکیده)
54 - Activation of Ziegler-Natta catalyst by organohalide promoters: A combined experimental and density functional theory study (چکیده)
55 - Conformational analysis, structure and vibrational assignment of hexafluoroacetone. A density functional theory study (چکیده)
56 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
57 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
58 - Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction (چکیده)
59 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
60 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
61 - Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study (چکیده)
62 - محاسبه ساختار الکترونی و تابع دی الکتریک نانولوله کربنی دسته صندلی 8 و 8 (چکیده)
63 - Structure and vibrational assignment of beryllium acetylacetonate (چکیده)
64 - Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III),[Al-III(OH)(6)Mo6O18](3-) (چکیده)
65 - vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one (چکیده)
