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کلمات کلیدی: Natural bond orbital


موارد یافت شده: 11

1 - DFT Study on the Selective Complexation of B12N12 Nanocage with Alkali Metal Ions (چکیده)
2 - Low frequency vibrational spectra and the nature of metal-oxygen bond of alkaline earth metal acetylacetonates (چکیده)
3 - A novel tubular hydrogen-bond pattern in a new diazaphosphole oxide: a combination of X-ray crystallography and theoretical study of hydrogen bonds (چکیده)
4 - Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study (چکیده)
5 - Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations (چکیده)
6 - Hydrogen Storage by N-ethylcarbazol as a New Liquid Organic Hydrogen Carrier: A DFT Study on the Mechanism (چکیده)
7 - NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory (چکیده)
8 - Theoretical investigation of the chemoselectivity and synchronously pyrazole ring formation mechanism from ethoxymethylenemalononitrile and hydrazine hydrate in the gas and solvent phases: DFT, meta-GGA studies and NBO analysis (چکیده)
9 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
10 - The Influence of Hydrophobic Amino Acid Side Groups on the Acidity of the Aromatic Imidazole Ring of Histidine: A Theoretical Study (چکیده)
11 - Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations, (چکیده)