Computational NQR−NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures)
1. Computational NQR−NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures)

Neda Ahmadinejad; Mostafa Talebi Trai

Volume 3, Issue 1. pp. 1-144 , Winter 2019, , Pages 55-66

http://dx.doi.org/10.22034/chemm.2018.136806.1064

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
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
2. 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

Mehdi Nabati

Volume 1, Issue 2. pp. 87-193 , September and October 2017, , Pages 121-135

http://dx.doi.org/10.22631/chemm.2017.104875.1018

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
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
3. 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

Ali Ramazani; Masoome Sheikhi; Hooriye Yahyaei

Volume 1, Issue 1. pp. 1-86 , May and June 2017, , Pages 28-48

http://dx.doi.org/10.22631/chemm.2017.95510.1006

Abstract
  In the present work, for the first time the quantum calculations of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate are evaluated using the HF and B3LYP methods ...  Read More