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
1. 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

Articles in Press, Accepted Manuscript, Available Online from 01 September 2020

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.5.6

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
DFT-PCM Study on Structures of Phthalazinone Tautomers
2. DFT-PCM Study on Structures of Phthalazinone Tautomers

Mohammad Ali Bodaghifard; Sajad Asadbegi; Mahdia Hamidinasab

Articles in Press, Accepted Manuscript, Available Online from 01 September 2020

http://dx.doi.org/10.33945/SAMI/CHEMM.2020.5.5

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 Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study
3. 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

http://dx.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
4. 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

http://dx.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
5. 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

http://dx.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
6. Investigation of NMR Parameters of para-Sulfonato-calix[4]arene by HF Calculation

Masoumeh Sayadian; Hamidreza Sadegh

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

http://dx.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
7. 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 , March and April 2018, , Pages 128-140

http://dx.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
8. 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 , September and October 2017, , Pages 121-135

http://dx.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
9. 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 , May and June 2017, , Pages 28-48

http://dx.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