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The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal-doped B12P12

Adsorption : journal of the International Adsorption Society, 2020-08, Vol.26 (6), p.955-970

2020

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17O NMR parameters of some substituted benzyl ethers components: Ab initio study

Arabian journal of chemistry, 2016-09, Vol.9 (S1), p.S240-S244

Sameti, Mahdi Rezaei

2016

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A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate

Structural chemistry, 2021-04, Vol.32 (2), p.805-817

2021

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The DFT study of hydrogen bonding and thermodynamic parameters of (CH3OH)n(H2O)m (n, m=1–8) clusters at different temperatures

Arabian journal of chemistry, 2016-09, Vol.9 (S1), p.S41-S46

2016

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Theoretical Study of 13C Chemical Shifts Structures of Some ortho-Substituted 3-Anilino-2-nitrobenzo[b]thiophenes and 2-Anilino-3-nitrobenzo[b]thiophenes and Comparison with Experimental

Chinese journal of chemistry, 2011-02, Vol.29 (2), p.237-242

Mahdi, Rezaei Sameti

2011

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Density functional theory study on the adsorption of CO on X= (Mn and Tc)-doped graphene sheets in the presence and absence of static electric fields

Molecular physics, 2021-03, Vol.119 (5), p.e1822556

2021

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First-principle study of ammonia molecules adsorption on boron nitride nanotubes in presence and absence of static electric field and ion field

Vacuum, 2018-09, Vol.155, p.456-464

2018

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Interaction of 5-fluorouracil anticancer drug with nucleobases: insight from DFT, TD-DFT, and AIM calculations

Journal of biomolecular structure & dynamics, 2023-08, Vol.41 (12), p.5882-5893

2023

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A computational study of adsorption H2S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs

Journal of sulfur chemistry, 2017-07, Vol.38 (4), p.384-400

2017

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The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

Physica. B, Condensed matter, 2012, Vol.407 (1), p.22-26

Rezaei-Sameti, Mahdi

2012

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The effects of SiC-doped on the NMR parameters of the armchair and zigzag models of aluminum phosphide nanotubes: A DFT study

Physica. E, Low-dimensional systems & nanostructures, 2012-04, Vol.44 (7-8), p.1770-1775

Rezaei-Sameti, Mahdi

2012

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Excess molar volumes of the ternary system {methylcyclohexane (1) + cyclohexane (2) + n-alkanes (3)} at T = 298.15 K

The Journal of chemical thermodynamics, 2005-11, Vol.37 (11), p.1151-1161

2005

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A computational study of adsorption H 2 S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs

Journal of sulfur chemistry, 2017-07, Vol.38 (4), p.384-400

2017

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N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Journal of nanostructure in chemistry, 2016-12, Vol.6 (4), p.343-355

2016

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Adsorptive Removal of Nerve Agent Gases by Carbon Nanotubes: A Density Functional Theory Study

Zeitschrift für physikalische Chemie (Neue Folge), 2021-03, Vol.235 (3), p.345-357

2021

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Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs

Computational Condensed Matter, 2015-06, Vol.3, p.21-29

2015

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A computational study of nitramide adsorption on the electrical properties of pristine and C-replaced boron nitride nanosheet

Journal of nanostructure in chemistry, 2017-09, Vol.7 (3), p.293-307

2017

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مطالعه کوانتومی، ترمودینامیکی،AIMو NBO برهم کنش مولکول نیترامید با AlNNTs خالص و جایگزین شده با B,As,B As

International journal of new chemistry, 2019-04, Vol.6 (2), p.109-132

2019

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N sub(2)O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Journal of nanostructure in chemistry, 2016-12, Vol.6 (4), p.343-355

2016

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A computational study on the interaction between O$_{2}$ and pristine and Ge-doped aluminum phosphide nanotubes

Turkish journal of physics, 2015, Vol.39, p.128-136

2015

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Excess molar volumes and dynamic viscosities for binary mixtures of toluene + n-alkanes (C 5–C 10) at T = 298.15 K – Comparison with Prigogine–Flory–Patterson theory

The Journal of chemical thermodynamics, 2006-08, Vol.38 (8), p.975-982

2006

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A NMR Study of Ge and As-Doped on (4, 4) Armchair and (8, 0) Zigzag Models of Boron Phosphide Nanotubes (BPNTs)

Quantum matter, 2013-10, Vol.2 (5), p.396-400

Rezaei-Sameti, Mahdi

2013

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Theoretical Study of 13 C Chemical Shifts Structures of Some ortho ‐Substituted 3‐Anilino‐2‐nitrobenzo[ b ]thiophenes and 2‐Anilino‐3‐nitrobenzo[ b ]thiophenes and Comparison with Experimental

Chinese journal of chemistry, 2011-02, Vol.29 (2), p.237-242

Mahdi, Rezaei Sameti

2011

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The theoretical study of effect of temperature on the physicochemical parameters for binary mixtures of vinyl acetate and benzyl acetate, +o-xylene, +m-xylene and +p-xylene

Journal of Saudi Chemical Society, 2014-11, Vol.18 (5), p.418-424

2014

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Excess molar volumes and dynamic viscosities for binary mixtures of toluene+n-alkanes (C5–C10) at T=298.15K – Comparison with Prigogine–Flory–Patterson theory

The Journal of chemical thermodynamics, 2006-08, Vol.38 (8), p.975-982

2006

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The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal-doped B12P12

17O NMR parameters of some substituted benzyl ethers components: Ab initio study

A molecular electron density theory study of polar Diels-Alder reaction between 2,4–dimethyl–5–ethoxyoxazole and ethyl 4,4,4–trifluorocrotonate

The DFT study of hydrogen bonding and thermodynamic parameters of (CH3OH)n(H2O)m (n, m=1–8) clusters at different temperatures

Theoretical Study of 13C Chemical Shifts Structures of Some ortho-Substituted 3-Anilino-2-nitrobenzo[b]thiophenes and 2-Anilino-3-nitrobenzo[b]thiophenes and Comparison with Experimental

Density functional theory study on the adsorption of CO on X= (Mn and Tc)-doped graphene sheets in the presence and absence of static electric fields

First-principle study of ammonia molecules adsorption on boron nitride nanotubes in presence and absence of static electric field and ion field

Interaction of 5-fluorouracil anticancer drug with nucleobases: insight from DFT, TD-DFT, and AIM calculations

A computational study of adsorption H2S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs

The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

The effects of SiC-doped on the NMR parameters of the armchair and zigzag models of aluminum phosphide nanotubes: A DFT study

Excess molar volumes of the ternary system {methylcyclohexane (1) + cyclohexane (2) + n-alkanes (3)} at T = 298.15 K

A computational study of adsorption H 2 S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Adsorptive Removal of Nerve Agent Gases by Carbon Nanotubes: A Density Functional Theory Study

Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs

A computational study of nitramide adsorption on the electrical properties of pristine and C-replaced boron nitride nanosheet

مطالعه کوانتومی، ترمودینامیکی،AIMو NBO برهم کنش مولکول نیترامید با AlNNTs خالص و جایگزین شده با B,As,B As

N sub(2)O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

A computational study on the interaction between O$_{2}$ and pristine and Ge-doped aluminum phosphide nanotubes

Excess molar volumes and dynamic viscosities for binary mixtures of toluene + n-alkanes (C 5–C 10) at T = 298.15 K – Comparison with Prigogine–Flory–Patterson theory

A NMR Study of Ge and As-Doped on (4, 4) Armchair and (8, 0) Zigzag Models of Boron Phosphide Nanotubes (BPNTs)

Theoretical Study of 13 C Chemical Shifts Structures of Some ortho ‐Substituted 3‐Anilino‐2‐nitrobenzo[ b ]thiophenes and 2‐Anilino‐3‐nitrobenzo[ b ]thiophenes and Comparison with Experimental

The theoretical study of effect of temperature on the physicochemical parameters for binary mixtures of vinyl acetate and benzyl acetate, +o-xylene, +m-xylene and +p-xylene

Excess molar volumes and dynamic viscosities for binary mixtures of toluene+n-alkanes (C5–C10) at T=298.15K – Comparison with Prigogine–Flory–Patterson theory

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