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Keywords = DFT calculations
Number of Articles: 4
Electronic Structure, Biological Activity, Natural Bonding Orbital (NBO) and Non-Linear Optical Properties (NLO) of Poly-Functions Thiazolo [3,2-a]Pyridine Derivatives. DFT Approach

Volume 14, Issue 3, October 2017, Pages 187-209

Shimaa Hussien; hussien moustafa

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  • PDF 1.49 M

Quantum-chemical modeling of the stacking mechanism for the 1H-4H proton transfer in pyridine derivatives. A DFT study

Volume 12, Issue 3, December 2015, Pages 277-279

Jumber Kereselidze; Marine Kvaraia; George Mikuchadze

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  • PDF 147.78 K

AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

Volume 8, Issue 4, January 2012, Pages 7-15

E. Pournamdari; M. Monajjemi

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  • PDF 226.94 K

Theoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory

Volume 8, Issue 3, November 2011, Pages 1-13

B. Chahkandi; M. Chahkandi; S. M. Sadati Amin; M. Giahi

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  • PDF 248.48 K

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