نمایش نتایج جستجو برای
کلمات کلیدی: natural bond orbital
موارد یافت شده: 15
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 - A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/ dissociation on a tungsten oxide surface (چکیده)
8 - NBO Analysis for the Encapsulation of H2O2 in Functionalized B -Cyclodextrin by Density Functional Theory (چکیده)
9 - 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)
10 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
11 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
12 - HOMO-LUMO Energy and NBO Analysis on Chemical Reactivity Description of Some Derivatives of 1-Pyrazolines (چکیده)
13 - AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method (چکیده)
14 - The influence of hydrophobic amino acid side groups on the acidity of the aromatic imidazole ring of histidine: A theoretical study (چکیده)
15 - Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations, (چکیده)
