Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Keywords = NBO analysis
Number of Articles: 3
Prediction of the Structural and Spectral Properties and Reactivity of the Silicon Analogs of Cyclobutadiene C4-nSinH4 (n=0-4) by Density Functional Theory Computations
Volume 7, Issue 9 , September 2023, , Pages 676-687
Abstract
In recent years, it has been noted that the silicon analogs compounds have more pharmaceutical applications due to their excellent lipophilicity properties. The present study evaluated ... Read More
Computational NQR−NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures)
Volume 3, Issue 1 , January 2019, , Pages 55-66
Abstract
Density functional theory (DFT) was used to analyze the structure and Nuclear quadrupole coupling constants (NQCC), χ, and asymmetry parameters, η, of 14N nuclei have been calculated ... Read More
Molecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations
Volume 1, Issue 1 , June 2017, , Pages 28-48