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1

An efficient approach to explore the adsorption of benzene and phenol on the nanostructured catalysts: A DFT analysis

javadian, Soheila Farzaneh, Ektefa, Fatemeh

Journal:

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

2

Theoretical study on the mechanism of reactions of CX3 radicals (X = H, F, Cl and Br) with C20H20 and C20F20 fullerenes

Ghafouri, Reza, Ektefa, Fatemeh

Journal:

Journal of Molecular Structure

Year:

2017

Language:

english

File:

PDF, 564 KB

english, 2017

3

Computational study for the circular redox reaction of N2O with CO catalyzed by fullerometallic cations C60Fe+ and C70Fe+

Anafcheh, Maryam, Naderi, Fereshteh, Khodadadi, Zahra, Ektefa, Fatemeh, Ghafouri, Reza, Zahedi, Mansour

Journal:

Journal of Molecular Graphics and Modelling

Year:

2017

Language:

english

File:

PDF, 2.33 MB

english, 2017

4

A computational evidence of the intermolecular/intramolecular hydrogen bonding in salicylsalicylic acid: chemical shielding tensors and AIM analysis

Zahedi-Tabrizi, Mansoureh, Ektefa, Fatemeh

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2015

Language:

english

File:

PDF, 661 KB

english, 2015

5

Theoretical study on the mono and multiply oxygenated Si 60 H 60 fullerene

Anafcheh, Maryam, Ghafouri, Reza, Ektefa, Fatemeh, Zahedi, Mansour

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1.24 MB

english, 2015

6

Exploring the Mechanism of Reactions of SiX3 and CX3 Radicals with Si20X20 Fullerenes (X = H, F): A Density Functional Study

Ghafouri, Reza, Ektefa, Fatemeh

Journal:

Journal of Cluster Science

Year:

2016

Language:

english

File:

PDF, 2.13 MB

english, 2016

7

Chlorofluorofullerenes (CFFs)

Anafcheh, Maryam, Naderi, Fereshteh, Khodadadi, Zahra, Ektefa, Fatemeh, Ghafouri, Reza, Zahedi, Mansour

Journal:

Structural Chemistry

Year:

2017

Language:

english

File:

PDF, 1.94 MB

english, 2017

8

Polarizability of the Si60H60 Derivatives Containing Epoxide Moieties (Si60H60−2nOn with n up to 30): A DFT Study

Anafcheh, Maryam, Naderi, Fereshteh, Ektefa, Fatemeh, Ghafouri, Reza, Zahedi, Mansour

Journal:

Journal of Cluster Science

Year:

2018

Language:

english

File:

PDF, 929 KB

english, 2018

9

AlSi2P nanotubes: a theoretical study

Ghafouri, Reza, Ektefa, Fatemeh, Zahedi, Mansour

Journal:

Structural Chemistry

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

10

Exploring the simultaneous existence of Stone-Wales and carbon ad-dimer defects in the zigzag single-walled carbon nanotubes

Anafcheh, Maryam, Khodadadi, Zahra, Ektefa, Fatemeh, Ghafouri, Reza

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Year:

2016

Language:

english

File:

PDF, 1.26 MB

english, 2016

11

Corrosion of mild steel in hydrochloric acid solution in the presence of two cationic gemini surfactants with and without hydroxyl substituted spacers

Mahdavian, Mohammad, Tehrani-Bagha, Ali Reza, Alibakhshi, Eiman, Ashhari, Shabnam, Palimi, Mohammad Javad, Farashi, Sajad, Javadian, Soheila, Ektefa, Fatemeh

Journal:

Corrosion Science

Year:

2018

Language:

english

File:

PDF, 1.63 MB

english, 2018

12

Characterization of Hydrogen Bonds in the End-Functionalized Single-Wall Carbon Nanotubes: A DFT Study

Ghafouri, Reza, Ektefa, Fatemeh, Zahedi, Mansour

Journal:

Year:

2015

Language:

english

File:

PDF, 950 KB

english, 2015

13

A DFT exploration of structural and electronic properties of a photoswitchable octapeptide cyclized with (4-aminomethyl)phenylazobenzoic acid

Fatemeh Ektefa, Maryam Anafche, Nasser L. Hadipour

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 636 KB

english, 2011

14

Computational comparison of the efficiency of nanoporous zeolite frameworks for separation of phenol from water

Ektefa, Fatemeh, Javadian, Soheila, Rahmati, Mahmoud

Journal:

Journal of the Taiwan Institute of Chemical Engineers

Year:

2018

Language:

english

File:

PDF, 2.31 MB

english, 2018

15

Functionalization of carbon ad-dimer defective single-walled carbon nanotubes through 1,3-dipolar cycloaddition: a DFT study

Ghafouri, Reza, Ektefa, Fatemeh

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.82 MB

english, 2015

16

Functionalization of Pentagon-Pentagon Edges of Fullerenes by Cyclic Polysulfides: A DFT Study

Anafcheh, Maryam, Khodadadi, Zahra, Ektefa, Fatemeh, Ghafouri, Reza

Journal:

Journal of Physics and Chemistry of Solids

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

17

Cyclosulfurization of C60and C70fullerenes: a DFT study

Anafcheh, Maryam, Ektefa, Fatemeh

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.29 MB

english, 2015

18

X24Y24 fullerene-like cages with the group III and V elements X = B, Al, and Ga; Y = N, P, and As: a DFT prediction

Ghafouri, Reza, Ektefa, Fatemeh

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2015

Language:

english

File:

PDF, 1.03 MB

english, 2015

19

Exploring Adjacent Pentagons in Non-IPR and SW Defective Si60 and Si70 Silicon Fullerenes: a Computational Study

Anafcheh, Maryam, Naderi, Fereshteh, Khodadadi, Zahra, Ektefa, Fatemeh, Ghafouri, Reza

Journal:

Year:

2018

Language:

english

File:

PDF, 873 KB

english, 2018

20

1,3-Dipolar Cycloaddition in Stone–Wales Defective Carbon Nanotubes: A Computational Study

Naderi, Fereshteh, Ghafouri, Reza, Ektefa, Fatemeh

Journal:

Journal of Cluster Science

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

21

A computational exploration into isomorphously substituted effects on hydrogen electric field gradient and chemical shielding tensors in the H-ZSM-5 zeolite

Soltanali, Saeed, Halladj, Rouein, Ektefa, Fatemeh

Journal:

Asia-Pacific Journal of Chemical Engineering

Year:

2014

Language:

english

File:

PDF, 244 KB

english, 2014

22

Boron-nitride ad-unit and carbon ad-dimer defects in the boron nitride nanotubes

Anafcheh, Maryam, Ghafouri, Reza, Ektefa, Fatemeh, Zahedi, Mansour

Journal:

Journal of Physics and Chemistry of Solids

Year:

2015

Language:

english

File:

PDF, 2.61 MB

english, 2015

23

Dye-surfactant aggregates as corrosion inhibitor for mild steel in NaCl medium: Experimental and theoretical studies

Javadian, Soheila, Darbasizadeh, Behzad, Yousefi, Ali, Ektefa, Fatemeh, Dalir, Nima, Kakemam, Jamal

Journal:

Journal of the Taiwan Institute of Chemical Engineers

Year:

2016

Language:

english

File:

PDF, 2.20 MB

english, 2016

24

A DFT Exploration of the Adsorption of Methanol on the Brönsted Acid Site of Nanostructured H-ZSM-5 Catalyst: Probing the Effect of Cluster Size on the O–H···O Hydrogen Bond Based on NMR and NQR Parameters

Soltanali, Saeed, Halladj, Rouein, Ektefa, Fatemeh

Journal:

Journal of Cluster Science

Year:

2015

Language:

english

File:

PDF, 631 KB

english, 2015

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