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1

Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

2

Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue

Esrafili, Mehdi D., Mokhtar Teymurian, Vida, Nurazar, Roghaye

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

3

A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Superlattices and Microstructures

Year:

2014

Language:

english

File:

PDF, 982 KB

english, 2014

4

Application of Si-doped graphene as a metal-free catalyst for decomposition of formic acid: A theoretical study

Esrafili, Mehdi D., Nurazar, Roghaye, Vessally, Esmail

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 785 KB

english, 2015

5

Cooperative effects between tetrel bond and other σ–hole bond interactions: a comparative investigation

Esrafili, Mehdi D., Nurazar, Roghaye, Mohammadian-Sabet, Fariba

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 334 KB

english, 2015

6

A DFT study on electronic and optical properties of aspirin-functionalized B12N12fullerene-like nanocluster

Vessally, Esmail, Esrafili, Mehdi D., Nurazar, Roghaye, Nematollahi, Parisa, Bekhradnia, Ahmadreza

Journal:

Structural Chemistry

Year:

2017

Language:

english

File:

PDF, 2.46 MB

english, 2017

7

A theoretical study on surface reactivity of fluorinated ( n ,0) and ( n , n ) carbon nanotubes ( n = 3–6)

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Canadian Journal of Chemistry

Year:

2014

Language:

english

File:

PDF, 2.30 MB

english, 2014

8

Ambient carbon dioxide capture by different dimensional AlN nanostructures: A comparative DFT study

Esrafili, Mehdi D., Nurazar, Roghaye, Nematollahi, Parisa

Journal:

Superlattices and Microstructures

Year:

2016

Language:

english

File:

PDF, 1.76 MB

english, 2016

9

Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Journal of Molecular Graphics and Modelling

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

10

A comparative study of CO oxidation reaction over pristine and C-doped boron nitride fullerene

Esrafili, Mehdi D., Nematollahi, Parisa, Nurazar, Roghaye

Journal:

Year:

2016

Language:

english

File:

PDF, 842 KB

english, 2016

11

Pd-embedded graphene: An efficient and highly active catalyst for oxidation of CO

Esrafili, Mehdi D., Nematollahi, Parisa, Nurazar, Roghaye

Journal:

Superlattices and Microstructures

Year:

2016

Language:

english

File:

PDF, 1.35 MB

english, 2016

12

Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Journal of Cluster Science

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

13

Adsorption and decomposition of formamide over zigzag (n,0) silicon-carbide nanotubes (n=5–7): Investigation of curvature effects

Esrafili, Mehdi D., Nurazar, Roghaye, Masumi, Vahideh

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 1.76 MB

english, 2015

14

A density functional theory study on adsorption and decomposition of acetic acid over silicon carbide nanotubes

Esrafili, Mehdi D., Nematollahi, Parisa, Nurazar, Roghaye

Journal:

Synthetic Metals

Year:

2016

Language:

english

File:

PDF, 1.29 MB

english, 2016

15

Efficient dehydrogenation of formic acid using Al12N12 nanocage: A DFT study

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Superlattices and Microstructures

Year:

2014

Language:

english

File:

PDF, 1.23 MB

english, 2014

16

Chalcogen bonds formed through π-holes: SO 3 complexes with nitrogen and phosphorus bases

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 864 KB

english, 2015

17

Methylamine adsorption and decomposition on B12N12 nanocage: A density functional theory study

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Surface Science

Year:

2014

Language:

english

File:

PDF, 828 KB

english, 2014

18

A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

19

A DFT study on the possibility of using boron nitride nanotubes as a dehydrogenation catalyst for methanol

Esrafili, Mehdi D., Nurazar, Roghaye

Journal:

Applied Surface Science

Year:

2014

Language:

english

File:

PDF, 871 KB

english, 2014

20

Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study

Nurazar, Roghaye, Fallah Ebrahimi, Zahra, Esrafili, Mehdi D., Vessally, Esmail

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 494 KB

english, 2015

21

Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube

Esrafili, Mehdi D., Ghanbari, Mozhgan, Nurazar, Roghaye, Nematollahi, Parisa

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

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