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کلمات کلیدی: DFT calculations


موارد یافت شده: 21

1 - Recurrent supramolecular motifs in a series of acid-base adducts based on pyridine-N-oxide-2,5-dicarboxylic acid and organic bases: inter- and intramolecular hydrogen bonding (چکیده)
2 - Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II) (چکیده)
3 - Estimating the intramolecular hydrogen bonds strength in the O-H…O=C systems using experimental 1H NMR results and QTAIM calculations (چکیده)
4 - 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)
5 - 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)
6 - Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates (چکیده)
7 - 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)
8 - On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15-Lipoxygenase Inhibitors Based on Eugenol Derivatives (چکیده)
9 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
10 - A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline (چکیده)
11 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
12 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
13 - Vibrational assignment of calcium acetylacetonate (چکیده)
14 - 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)
15 - A facile one-pot synthesis of functionalized fused benzochromene derivatives via intramolecular Wittig reactions (چکیده)
16 - Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach (چکیده)
17 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
18 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
19 - Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study (چکیده)
20 - Structure and vibrational assignment of beryllium acetylacetonate (چکیده)
21 - vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one (چکیده)