Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
1. Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies

Mohammad Reza Jalali Sarvestani; Zohreh Doroudi

Articles in Press, Accepted Manuscript, Available Online from 21 May 2020

http://dx.doi.org/10.33945/SAMI/AJCA.2020.6.4

Abstract
  In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) ...  Read More
Spectroscopic Behavior, FMO, NBO Analysis of Pethidine and Diclofenac Drugs by Theoretical Approach
2. Spectroscopic Behavior, FMO, NBO Analysis of Pethidine and Diclofenac Drugs by Theoretical Approach

Mostafa Khajehzadeh; Sedigheh Rahmaniasl

Volume 3, Issue 4 , July and August 2020, , Pages 391-407

http://dx.doi.org/10.33945/SAMI/AJCA.2020.4.2

Abstract
  In this work, the complete structural, vibrational, electronic, and spectroscopic properties (1H, 13C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital ...  Read More
DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone
3. DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone

Zahra Javanshir; Saeed Jameh-Bozorghi; Parasto Peyki

Volume 1, Issue 2 , Autumn 2018, , Pages 117-126

http://dx.doi.org/10.29088/sami/AJCA.2018.1.117126

Abstract
  In this research DFT calculations were used to investigate the neighboring effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone(1). Structural properties and stereoelectronic ...  Read More