CiteScore: 4.9     h-index: 21

Adsorption of Transition Metal Cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+ and Au+) on Boron Nitride Nanotube: Structural Analysis and Electronic Properties
Adsorption of Transition Metal Cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+ and Au+) on Boron Nitride Nanotube: Structural Analysis and Electronic Properties

Marziyeh Mohammadi; Fahimeh Alirezapour; Azadeh Khanmohammadi

Articles in Press, Accepted Manuscript, Available Online from 18 February 2024

https://doi.org/10.48309/ajca.2024.431676.1469

Abstract
  This work uses the density functional theory (DFT) method to investigate the adsorption of transition metal cations (Cr2+, Mn2+, Fe2+, Cu+, Ag+, and Au+) on a single-walled boron nitride ...  Read More
Molecular Modeling Insights into Bioactivities of Head-to-Tail Cyclic Peptides: Potential Sedoheptulose-7-Phosphate Isomerase Inhibitors
Molecular Modeling Insights into Bioactivities of Head-to-Tail Cyclic Peptides: Potential Sedoheptulose-7-Phosphate Isomerase Inhibitors

Abel Kolawole Oyebamiji; Sunday A. Akintelu; Banjo Semire; Adesoji Alani Olanrewaju; Emmanuel T. Akintayo; Cecillia O. Akintayo; Habibat Omolara Adubiaro; Oluwakemi Ebenezer; Jonathan O. Babalola

Volume 7, Issue 2 , March and April 2024, , Pages 146-162

https://doi.org/10.48309/ajca.2024.418437.1426

Abstract
  The biological activity and properties of fourteen cyclic peptides were investigated using in silico approach. The predicted features for the studied compounds using 6-31G* via Spartan ...  Read More
Empowering Therapeutic Strategies against Methicillin-Resistant Staphylococcus Aureus Riboswitch: Unveiling the Potential of Small Molecules and Antisense Oligonucleotides through In Silico Analysis
Empowering Therapeutic Strategies against Methicillin-Resistant Staphylococcus Aureus Riboswitch: Unveiling the Potential of Small Molecules and Antisense Oligonucleotides through In Silico Analysis

Haitham Ahmed Al-Madhagi

Volume 7, Issue 1 , January and February 2024, , Pages 15-26

https://doi.org/10.48309/ajca.2024.413428.1405

Abstract
  Methicillin-resistant Staphylococcus aureus (MRSA) poses an increasingly alarming threat to global public health, characterized by its escalating antibiotic resistance and heightened ...  Read More
Manipulation of 2-[2-(10H-phenothiazin-3-yl)thiophen-3-yl]-10H-phenothiazine Based D-A-π -A Dyes for Effective Tuning of Optoelectronic Properties and Intramolecular Charge Transfer in Dye Sensitized Solar Cells: A DFT/TD-DFT Approach
Manipulation of 2-[2-(10H-phenothiazin-3-yl)thiophen-3-yl]-10H-phenothiazine Based D-A-π -A Dyes for Effective Tuning of Optoelectronic Properties and Intramolecular Charge Transfer in Dye Sensitized Solar Cells: A DFT/TD-DFT Approach

Banjo Semire; Kehinde Gabriel Obiyenwa; William Ojoniko Anthony; Abubakar Kabir Muhammed; Mathias Akoji Godwin; Samuel Olanyi Fagbenro; Samson Olusegun Afolabi; Olalekan Wasiu Salawu

Volume 7, Issue 1 , January and February 2024, , Pages 41-58

https://doi.org/10.48309/ajca.2024.412442.1400

Abstract
  Due to continuous growing in energy consumption brought on by economic development and population growth around the world, solar energy has emerged as one of the most important sources ...  Read More
Isotopic Effects on the Structure and Spectroscopy of Thioformaldehyde, Dihydrogen and Water
Isotopic Effects on the Structure and Spectroscopy of Thioformaldehyde, Dihydrogen and Water

John Paul Shinggu; Emmanuel Edet Etim; Alfred Ikpi Onen

Volume 6, Issue 4 , October 2023, , Pages 366-379

https://doi.org/10.48309/ajca.2023.409538.1389

Abstract
  This research presents a comprehensive computational study of deuterated molecular species, namely SCH2, H2, and H2O, focusing on the impact of deuteration on their spectroscopic properties. ...  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
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 , September 2019, , Pages 316-326

https://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, ...  Read More
The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry
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 , July 2019, , Pages 190-202

https://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 ...  Read More
Study of Electrochemical and Electronical Properties on the Some Schiff Base Ni Complexes in DMSO Solvent by Computational Methods
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 , January 2019, , Pages 14-20

https://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, ...  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
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
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 , September 2018, , Pages 12-31

https://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 ...  Read More