CiteScore: 4.9     h-index: 21

Synthesis, Solubility in Various Solvents, Spectroscopic Properties (FT–IR, 1H, 13C and 15N–NMR, UV–Vis), NBO, NLO, FMO Analysis of A MNDPPD Drug
Synthesis, Solubility in Various Solvents, Spectroscopic Properties (FT–IR, 1H, 13C and 15N–NMR, UV–Vis), NBO, NLO, FMO Analysis of A MNDPPD Drug

Mostafa Khajehzadeh; Mojtaba Baghernejad; Mehdi Rajabi; Sedigheh Rahmaniasl

Volume 4, Issue 1 , January and February 2021, , Pages 42-57

https://doi.org/10.22034/ajca.2021.120600

Abstract
  In the present study, the complete structural and vibrational analysis of 3-methyle-4-(4-nitrophenyl)-4,8-dihydropyrazolo[4',3':5,6]pyrano[2,3-d]pyrimidine-5,7(1H,6H)-dione (MNDPPD) ...  Read More
Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies

Mohammad Reza Jalali Sarvestani; Zohreh Doroudi

Volume 3, Special Issue , September 2020, , Pages 740-749

https://doi.org/10.22034/ajca.2020.107642

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
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

https://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
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 , November 2018, , Pages 117-126

https://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