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Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

Synthetic metals, 2015-12, Vol.210, p.171-178

2015

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Application of carbon nanostructures toward SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

Journal of sulfur chemistry, 2016-03, Vol.37 (2), p.176-188

2016

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A theoretical study of two novel Schiff bases as inhibitors of carbon steel corrosion in acidic medium

Applied physics. A, Materials science & processing, 2019-02, Vol.125 (2), p.1-11, Article 78

2019

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Study on the structure and electronic property of adsorbed guanine on aluminum doped graphene: First principles calculations

Current Applied Physics, 2016, 16(5), , pp.527-533

2016

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Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

Current Applied Physics, 2018, 18(9), , pp.1059-1065

2018

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Comparative experimental study on fouling mechanisms in nano-porous membrane: cheese whey ultrafiltration as a case study

Water science and technology, 2016-12, Vol.74 (12), p.2737-2750

2016

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A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages

Journal of alloys and compounds, 2016-07, Vol.672, p.161-169

2016

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Mathematical modeling of continuous ethanol fermentation in a membrane bioreactor by pervaporation compared to conventional system: Genetic algorithm

Bioresource technology, 2016-07, Vol.212, p.62-71

2016

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Adsorption of mercaptopyridine on the surface of Al- and B-doped graphenes: Theoretical study

Journal of alloys and compounds, 2016-10, Vol.682, p.345-351

Shokuhi Rad, Ali

2016

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Experimental and computational studies on the synthesis of diastereoselective natural-based Meldrum spiro dibenzofuran derivatives

New journal of chemistry, 2019, Vol.43 (17), p.6615-6621

2019

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Adsorption of acid blue on synthesized polymeric nanocomposites, PPy/MCM-41 and PAni/MCM-41: Isotherm, thermodynamic and kinetic studies

Journal of macromolecular science. Part A, Pure and applied chemistry, 2018-03, Vol.55 (3), p.269-279

2018

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Adsorption properties of SO2 and O3 molecules on Pt-decorated graphene: A theoretical study

Vacuum, 2016-08, Vol.130, p.113-118

2016

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A new strategy for making a sensitive sensor for aspirin drug: first-principles investigations by using pure and metal-doped BN nano-heterostructures

Journal of biomolecular structure & dynamics, 2024-01, Vol.42 (2), p.766-778

Shokuhi Rad, Ali

2024

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Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals

Applied physics. A, Materials science & processing, 2019-06, Vol.125 (6), p.1-9, Article 430

2019

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Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Heteroatom chemistry, 2016-09, Vol.27 (5), p.316-322

Shokuhi Rad, Ali

2016

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Interaction of methanol with some aniline and pyrrole derivatives: DFT calculations

Synthetic metals, 2015-11, Vol.209, p.502-511

2015

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Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene

Computational and theoretical chemistry, 2017-12, Vol.1121, p.68-75

2017

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Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study

Journal of alloys and compounds, 2016-11, Vol.686, p.662-668

2016

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Computational investigation of the strategy of DNA/RNA stabilization through the study of the conjugation of an oligonucleotide with silver and gold nanoparticles

Applied organometallic chemistry, 2020-08, Vol.34 (8), p.n/a

2020

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DFT study on the adsorption of diethyl, ethyl methyl, and dimethyl ethers on the surface of gallium doped graphene

Applied surface science, 2017-04, Vol.401, p.156-161

2017

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Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

Applied surface science, 2016-12, Vol.390, p.444-451

2016

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Modified surface based on magnetic nanocomposite of dithiooxamide/Fe3O4 as a sorbent for preconcentration and determination of trace amounts of copper

Journal of magnetism and magnetic materials, 2015-09, Vol.389, p.130-135

2015

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Application of polythiophene to methanol vapor detection: an ab initio study

Journal of molecular modeling, 2015-11, Vol.21 (11), p.285-285, Article 285

Shokuhi Rad, Ali

2015

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Application of B12N12 and B12P12 as two fullerene-like semiconductors for adsorption of halomethane: Density functional theory study

Semiconductors (Woodbury, N.Y.), 2017, Vol.51 (1), p.134-138

Rad, Ali Shokuhi

2017

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Surface interaction of H2O and H2S onto Ca12O12 nanocluster: Quantum‐chemical analyses

Surface and interface analysis, 2018-04, Vol.50 (4), p.411-419

2018

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Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

Application of carbon nanostructures toward SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

A theoretical study of two novel Schiff bases as inhibitors of carbon steel corrosion in acidic medium

Study on the structure and electronic property of adsorbed guanine on aluminum doped graphene: First principles calculations

Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

Comparative experimental study on fouling mechanisms in nano-porous membrane: cheese whey ultrafiltration as a case study

A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages

Mathematical modeling of continuous ethanol fermentation in a membrane bioreactor by pervaporation compared to conventional system: Genetic algorithm

Adsorption of mercaptopyridine on the surface of Al- and B-doped graphenes: Theoretical study

Experimental and computational studies on the synthesis of diastereoselective natural-based Meldrum spiro dibenzofuran derivatives

Adsorption of acid blue on synthesized polymeric nanocomposites, PPy/MCM-41 and PAni/MCM-41: Isotherm, thermodynamic and kinetic studies

Adsorption properties of SO2 and O3 molecules on Pt-decorated graphene: A theoretical study

A new strategy for making a sensitive sensor for aspirin drug: first-principles investigations by using pure and metal-doped BN nano-heterostructures

Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals

Study on the surface interaction of Furan with X12Y12 (X = B, Al, and Y = N, P) semiconductors: DFT calculations

Interaction of methanol with some aniline and pyrrole derivatives: DFT calculations

Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene

Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study

Computational investigation of the strategy of DNA/RNA stabilization through the study of the conjugation of an oligonucleotide with silver and gold nanoparticles

DFT study on the adsorption of diethyl, ethyl methyl, and dimethyl ethers on the surface of gallium doped graphene

Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

Modified surface based on magnetic nanocomposite of dithiooxamide/Fe3O4 as a sorbent for preconcentration and determination of trace amounts of copper

Application of polythiophene to methanol vapor detection: an ab initio study

Application of B12N12 and B12P12 as two fullerene-like semiconductors for adsorption of halomethane: Density functional theory study

Surface interaction of H2O and H2S onto Ca12O12 nanocluster: Quantum‐chemical analyses

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