Electro-Optical and Photovoltaic Properties of Oligothiophene and Derivatives; Experimental and Theoretical Investigations
1. 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. pp. 115-219 , 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
2. 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, pp. 519-683 , September and October 2019, , Pages 607-625

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
3. Investigation of NMR Parameters of para-Sulfonato-calix[4]arene by HF Calculation

Masoumeh Sayadian; Hamidreza Sadegh

Volume 2, Issue 3. pp. 181-269 , 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
4. 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. pp. 83-180 , 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
5. 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. pp. 87-193 , 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
6. 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. pp. 1-86 , 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