Theoretical
1. The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study

Mohammad Jahidul Islam; Ajoy Kumer; Nuruzzaman Sarker; Sunanda Paul; Afroza Zannat

Volume 2, Issue 4, pp. 266-385 , Summer 2019, , Pages 316-326

http://dx.doi.org/10.33945/SAMI/AJCA.2019.4.5

Abstract
  As the morpholine and morphine have been used all over the world as pain killer drugs even used in cancer treatment, so the morpholine is more demanding chemical molecule. In our work, the morpholine has included the addition of inorganic anions like nitrate and nitrite for forming morpholinium based ...  Read More

The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study


Theoretical
2. The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry

Ajoy Kumer; Nuruzzaman Sarker; Sunanda Paul; Afroza Zannat

Volume 2, Issue 3. pp. 184-265 , Summer 2019, , Pages 190-202

http://dx.doi.org/10.33945/SAMI/AJCA.2019.2.190202

Abstract
  Some thermophysical parameters of CBD and THC such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and chemical reactivity like HOMO (Occupied Molecular Orbital Highest) and LUMO (Lowest Unoccupied Molecular Orbital, HUMO-LUMO gap, ionization ...  Read More

The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry


Organic Chemistry
3. Study of Electrochemical and Electronical Properties on the Some Schiff Base Ni Complexes in DMSO Solvent by Computational Methods

Mohammad Hossein Fekri; Azadeh Omrani; Saeed Jameh bozorgi; Maryam Razavi mehr

Volume 2, Issue 1, pp. 1-93. , Winter 2019, , Pages 14-20

http://dx.doi.org/10.29088/sami/AJCA.2019.2.1420

Abstract
  Schiff bases, an aldehyde- or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine, are some of the most widely used organic compounds. In this study, the quantum mechanics calculations were performed on M(Chel) where M=Ni(II) and Chel= BAE (bis-acetylacetoneethylenediimine), ...  Read More

Study of Electrochemical and Electronical Properties on the Some Schiff Base Ni Complexes in DMSO Solvent by Computational Methods


Inorganic chemistry
4. 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. pp. 66-126 , 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 behavior in the activation energy and enthalpy of cheletropic reaction was performed for 2,5-Dihydrothiophene sulfone ...  Read More

DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone


Theoretical
5. Prediction of two-dimensional gas chromatography time-of-flight mass spectrometry retention times of 160 pesticides and 25 environmental organic pollutants in grape by multivariate chemometrics methods

Issa Amini; Kaushik Pal; Sharmin Esmaeilpoor; Aydi Abdelkarim

Volume 1, Issue 1, pp. 1-65 , Summer 2018, , Pages 12-31

http://dx.doi.org/10.29088/sami/AJCA.2018.3.1231

Abstract
  A quantitative structure–retention relation (QSRR) study was conducted on the retention times of 160 pesticides and 25 environmental organic pollutants in wine and grape. The genetic algorithm was used as descriptor selection and model development method. Modeling of the relationship between selected ...  Read More

Prediction of two-dimensional gas chromatography time-of-flight mass spectrometry retention times of 160 pesticides and 25 environmental organic pollutants in grape by multivariate chemometrics methods