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Investigation of Adsorption Properties of Al12N12, SiAl11N12, and GaAl11N12 Nanoclusters for Sarin Detection: A Comparative DFT Study
Investigation of Adsorption Properties of Al12N12, SiAl11N12, and GaAl11N12 Nanoclusters for Sarin Detection: A Comparative DFT Study

Mahdi Mohammad Alizadeh; Farshid Salimi; Gholamreza Ebrahimzadeh-Rajaei

Volume 7, Issue 3 , March 2023, , Pages 248-256

https://doi.org/10.22034/chemm.2023.370868.1628

Abstract
  In this study, the capability to adsorb and detect of pure and doped Al12N12 nanoclusters were utilized to detect sarin nerve agents using the density functional theory (DFT) calculation. ...  Read More
Experimental and Theoretical Studies on Corrosion Inhibition Performance of Pyridine Derivatives for Mild Steel in Acid Solution
Experimental and Theoretical Studies on Corrosion Inhibition Performance of Pyridine Derivatives for Mild Steel in Acid Solution

Basma A. Hadi; Hiba H. Ibraheem

Volume 7, Issue 2 , February 2023, , Pages 168-182

https://doi.org/10.22034/chemm.2023.367116.1622

Abstract
  Substituted pyridine derivatives have been synthesized by reacting 3-acetyl-2H-chromen-2-one with suitable aldehydes using ethyl acetoacetate and ammonium acetate to afford 3-acetyl-4-( ...  Read More
A Probe into Hydrolysis of Nitrile Moiety in 2-Amino-1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonitrile
A Probe into Hydrolysis of Nitrile Moiety in 2-Amino-1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Samira Basafa; Abolghasem Davoodnia; S. Ali Beyramabadi; Mehdi Pordel

Volume 5, Issue 1 , January and February 2021, , Pages 59-69

https://doi.org/10.22034/chemm.2021.118891

Abstract
  2-Amino-1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonitrile 2 was prepared by the reaction of N-methylisatoic anhydride 1 with malononitrile via the ring-opening/ring closure pathway. ...  Read More
DFT-PCM Study on Structures of Phthalazinone Tautomers
DFT-PCM Study on Structures of Phthalazinone Tautomers

Mohammad Ali Bodaghifard; Sajad Asadbegi; Mahdia Hamidinasab

Volume 4, Issue 5 , September and October 2020, , Pages 584-594

https://doi.org/10.22034/chemm.2020.107202

Abstract
  In this research study, relative stability of all the tautomers of phthalazinone ring in the gas phase and the solvent effect on the tautomeric equilibrium were evaluated using the ...  Read More
Effect of External Electric Field and Temperature on Entropy, Heat of Capacity, and Chemical Reactivity with QSAR Study of Morphonium Chloride and Nitrous Ionic Liquids Crystal Using DFT
Effect of External Electric Field and Temperature on Entropy, Heat of Capacity, and Chemical Reactivity with QSAR Study of Morphonium Chloride and Nitrous Ionic Liquids Crystal Using DFT

Ajoy Kumer; Mohammad Jahidul Islam; Sunanda Paul

Volume 4, Issue 5 , September and October 2020, , Pages 595-604

https://doi.org/10.22034/chemm.2020.107203

Abstract
  Due to the great number of medicinal application of morphine in drugs, the morphonium chloride (IL01) and morphonium nitrous (IL02) were investigated using the computational method ...  Read More
Effect of Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study
Effect of Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study

M. Rezaei‒Sameti; M. Jafari

Volume 4, Issue 4 , July and August 2020, , Pages 494-513

https://doi.org/10.33945/SAMI/CHEMM.2020.4.10

Abstract
  In this work, the effect of the functionalized Ni and Pd transition metals on interaction of the mercaptopyridine (MCP) with the boron nitride nanocage (B12N12) was investigated using ...  Read More
Electro-Optical and Photovoltaic Properties of Oligothiophene and Derivatives; Experimental and Theoretical Investigations
Electro-Optical and Photovoltaic Properties of Oligothiophene and Derivatives; Experimental and Theoretical Investigations

Rchid Kacimi; Khawla Khouzami; Tayeb Abram; Lahcen Bejjit; Mohammed Nassiri Bennani; Mohammed Bouachrine

Volume 4, Issue 2 , March and April 2020, , Pages 203-219

https://doi.org/10.33945/SAMI/CHEMM.2020.2.10

Abstract
  In this work, conjugated polymers based on thiophene: polythiophene, poly (3-alkythiophene) and poly (alkylbithiophene) were characterized using the nuclear magnetic resonance (NMR) ...  Read More
The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method
The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

P. Hosseini; Mahdi Rezaei Sameti

Volume 3, Issue 5 , September and October 2019, , Pages 543-561

https://doi.org/10.33945/SAMI/CHEMM.2019.5.4

Abstract
  The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and ...  Read More
Investigation of NMR Parameters of para-Sulfonato-calix[4]arene by HF Calculation
Investigation of NMR Parameters of para-Sulfonato-calix[4]arene by HF Calculation

Masoumeh Sayadian; Hamidreza Sadegh

Volume 2, Issue 3 , July 2018, , Pages 239-246

https://doi.org/10.22034/chemm.2018.63198

Abstract
  Conformationally-rigid para-sulfonato-calix[4]arene (C28H24O16S4) was isolated. The NMR parameters of the structure of calix[4]arenes have been compared. The study of organic structures ...  Read More
Theoretical Investigation on the Antitumor Drug: ThioTEPA and its Interaction with S-donor Biomolecules and DNA Purine Bases
Theoretical Investigation on the Antitumor Drug: ThioTEPA and its Interaction with S-donor Biomolecules and DNA Purine Bases

Mehdi Nabati; Maliheh-alsadat Kermanian; Hossein Mohammadnejad-Mehrabani; Hadieh Rahbar Kafshboran; Maryam Mehmannavaz; Saman Sarshar

Volume 2, Issue 2 , April 2018, , Pages 128-140

https://doi.org/10.22034/chemm.2018.56141

Abstract
  During recent years, it has been shown that the thioTEPA molecule can play a very important role as an anticancer drug. The present research studies the structural and spectral properties ...  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
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 , October 2017, , Pages 121-135

https://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
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 , June 2017, , Pages 28-48

https://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