نمایش نتایج جستجو برای
کلمات کلیدی: density functional theory (DFT)
موارد یافت شده: 10
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 - Insight into the computational modeling and reaction mechanism of the catalytic cycle of benzyl-dichalcogenide compounds in capture and release of carbon dioxide (چکیده)
3 - Mechanisms for the effects of fluorine and a- diimine backbone structure on the catalyst behavior and catalyst deactivation in ethylene polymerization by Ni catalysts (چکیده)
4 - Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations (چکیده)
5 - Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy (چکیده)
6 - Theoretical and spectroscopic study on intramolecular hydrogen bonding of 4- amino-3-penten-2-one derivatives (چکیده)
7 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
8 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
9 - Spin Transport in Au/n-acene/Au Junction (چکیده)
10 - The effect of magnetic impurity on the electronical and optical properties of corundum (چکیده)
