نمایش نتایج جستجو برای
کلمات کلیدی: DFT calculation
موارد یافت شده: 53
1 - Synthesis and structural characterization of nickel(II) coordination complexes with mixed-ligand systems: exploring π−π stacking and hydrogen bonding in supramolecular assemblies (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 - A DFT Study of Hydrogen Adsorption on Metallic Platinum: Associative or Dissociative Adsorption (چکیده)
4 - Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin (چکیده)
5 - Computational design of molecularly imprinted polypyrrole biosensor for urea detection: A density functional theory study (چکیده)
6 - NH Stretching Frequencies of Intramolecularly Hydrogen-Bonded Systems: An Experimental and Theoretical Study (چکیده)
7 - Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations (چکیده)
8 - Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study (چکیده)
9 - The effects of amino acid sequence and solvent polarity on the self-assembling of cyclic peptide nanotubes and molecular channel formation inside the lipid bilayer (چکیده)
10 - Effect of micelles and reverse micelles on nonlinear optical properties of potassium dichromate and Staphylococcus aureus treatment (چکیده)
11 - 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)
12 - Optical Properties of Au-Doped Titanium Nitride Nanostructures: a Connection Between Density Functional Theory and Finite-Difference Time-Domain Method (چکیده)
13 - Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II) (چکیده)
14 - Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations (چکیده)
15 - 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)
16 - Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach (چکیده)
17 - A theoretical and experimental study of six novel new complexes of alkyl substituted isothiosemicarbazone (چکیده)
18 - 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)
19 - Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4-: a synthetic, structural and computational investigation (چکیده)
20 - A combined experimental and theoretical investigation of the Al-Melamine reactive milling system: A mechanistic study towards AlN-based ceramics (چکیده)
21 - Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates (چکیده)
22 - 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)
23 - Synthesis, spectral properties and DFT/TD-DFT investigation on the electronic structure of O,O'-diethyl(3,4-dimethylanilin-1-yl) thiophosphonate (چکیده)
24 - 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)
25 - Synthesis, spectral characterization, DFT calculations, antimicrobial activity and molecular docking of 4-bromo-2-((2-hydroxy-5- methylphenylimino)methyl)phenol and its V(V) complex (چکیده)
26 - Size Dependence Adsorption of Hydrogen on Cobalt Clusters: A DFT Study (چکیده)
27 - Exploring the sensitivity of ZnO nanotubes to tyrosine nitration: ADFT approach (چکیده)
28 - 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)
29 - Theoritical study of the adsorption of carbon dioxide on nanostructured nickel catalysts (چکیده)
30 - Carbon monoxide adsorption on cubic cobalt surface:A DFT study (چکیده)
31 - On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15-Lipoxygenase Inhibitors Based on Eugenol Derivatives (چکیده)
32 - Dissociative hydrogen adsorption on the cubic cobalt surfaces: A DFT study (چکیده)
33 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
34 - A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline (چکیده)
35 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
36 - Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models (چکیده)
37 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
38 - Vibrational assignment of calcium acetylacetonate (چکیده)
39 - 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)
40 - DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand (چکیده)
41 - A facile one-pot synthesis of functionalized fused benzochromene derivatives via intramolecular Wittig reactions (چکیده)
42 - Structure and vibrational assignment of bis(benzoylacetonato)copper(II) (چکیده)
43 - Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach (چکیده)
44 - X-ray structure and theoretical studies on a palladium(II) Schiff base complex (چکیده)
45 - First example of a 1:1 vanadium(IV)-citrate complex featuring the 2,2\\\'-bipyridine co-ligand: Synthesis, X-ray crystal structure and DFT calculations (چکیده)
46 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
47 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
48 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
49 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
50 - Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study (چکیده)
51 - Structure and vibrational assignment of beryllium acetylacetonate (چکیده)
52 - vibrational assignment of aluminum(III) tris - acetylacetone (چکیده)
53 - vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one (چکیده)
