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Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study

Journal of sulfur chemistry, 2021-01, Vol.42 (1), p.51-66

2021

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NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study

Adsorption : journal of the International Adsorption Society, 2018-11, Vol.24 (8), p.757-767

2018

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A computational assessment of the interaction of 5Fluorouracil (5FU) drug connected to B12P12 and ScB11P12 nanocages with adenine nucleobase: DFT, AIM, TD-DFT study

Structural chemistry, 2024-02, Vol.35 (1), p.105-118

2024

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Computational study of the effects of static electric field on the interaction of 5-Fluorouracil anti-cancer drug with pristine and Sc- and Ti-doped B12P12 nanocage as drug delivery

Chemical papers, 2023, Vol.77 (1), p.277-294

2023

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The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study

Adsorption : journal of the International Adsorption Society, 2021, Vol.27 (1), p.91-104

2021

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The effects of sodium dodecyl sulfate and sodium saccharin on morphology, hardness and wear behavior of Cr–WC nano composite coatings

Solid state communications, 2013-04, Vol.159, p.18-21

2013

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Interaction of isoniazid drug with the pristine and Ni-doped of (4, 4) armchair GaNNTs: a first principle study

Journal of inclusion phenomena and macrocyclic chemistry, 2017-08, Vol.88 (3-4), p.209-218

2017

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Gallium doped in armchair and zigzag models of boron phosphide nanotubes (BPNTs): A NMR study

Physica. B, Condensed matter, 2012-09, Vol.407 (18), p.3717-3721

Rezaei-Sameti, M.

2012

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A computational study of hydrogen cyanide interaction with the pristine and B, Ga, BGa-doped of (8, 0) zigzag AlPNTs

Journal of inclusion phenomena and macrocyclic chemistry, 2016-12, Vol.86 (3-4), p.359-373

2016

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Effects of influence of carbon ring-doping on NMR parameters of boron phosphide nanotubes: A DFT study

Arabian journal of chemistry, 2015-03, Vol.8 (2), p.168-173

Rezaei-Sameti, M.

2015

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The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study

Journal of nanostructure in chemistry, 2016-09, Vol.6 (3), p.197-205

2016

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Excess thermodynamic parameters for binary and ternary mixtures of {1-butanol (1)+cyclohexylamine (2)+n-heptane (3)} at different temperatures: A theoretical study

Arabian journal of chemistry, 2017-02, Vol.10 (S1), p.S691-S699

2017

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A Computational Study of the Interaction CN− with the Pristine, Ge-Doped of AlPNTs

Russian journal of physical chemistry. B, 2017-11, Vol.11 (6), p.985-1001

2017

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The effects of pulse electrodeposition parameters on morphology, hardness and wear behavior of nano-structure Cr–WC composite coatings

Journal of molecular structure, 2012-08, Vol.1020, p.23-27

2012

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Volumetric and viscometric studies of molecular interaction of the ternary system toluene (1) + cyclohexane (2) + n-hexane (3) at 298.15 K

Thermochimica acta, 2005-11, Vol.438 (1), p.9-15

2005

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Viscosities and Excess Molar Volumes of the Ternary System Toluene (1) + Cyclohexane (2) + Pentane (3) at 298.15 K

Journal of chemical and engineering data, 2005-11, Vol.50 (6), p.1928-1931

2005

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Derived thermodynamic properties of [o-xylene or p-xylene + (acetic acid or tetrahydro-furan)] at different temperatures and pressures

Bulletin of the Chemical Society of Ethiopia, 2011-01, Vol.25 (2), p.273-286

2011

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Evaluating the drug delivery potential of graphene, BC3, and NC3 nanosheets for cyclophosphamide: A computational study analyzing static electric field and solvent effects through DFT, TD-DFT, and NLO techniques

Computational and theoretical chemistry, 2024-07, Vol.1237, p.114659, Article 114659

2024

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Study of the molecular interactions, excess molar volumes and viscosity deviations of ternary systems of 1-butanol (1) + 2-butanol (2) + 1,2-butanediol (3) at 303.15 K

Physics and chemistry of liquids, 2010-10, Vol.48 (5), p.608-617

2010

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Studying the capability of graphene, BC3, and NC3 nanoflakes as Busulfan drug carriers in the presence of static electric field and solvent effects: quantum mechanical calculations

Chemical papers, 2024-07, Vol.78 (10), p.5805-5821

2024

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Volumetric and viscometric studies of molecular interaction of the ternary system toluene (1)+cyclohexane (2)+n-hexane (3) at 298.15K

Thermochimica acta, 2005-11, Vol.438 (1-2), p.9-15

2005

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The capability of the pristine and (Sc, Ti) doped Be12O12 nanocluster to detect and adsorb of Mercaptopyridine molecule: A first principle study

Journal of molecular structure, 2020-04, Vol.1205, p.127593, Article 127593

2020

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The effects of Cu, Zn doped, and static electrical field on the interaction of mercaptopyridine drug with B12P12 nanocage: Insight from DFT, TD-DFT

Journal of molecular structure, 2022-01, Vol.1248, p.131478, Article 131478

2022

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Theoretical evaluation of C24 nanocage functionalization with protons for enhanced sulfacetamide drug delivery: A DFT study with non-covalent interaction analyses

Journal of molecular structure, 2024-12, Vol.1318, p.139298, Article 139298

2024

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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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Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study

NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study

A computational assessment of the interaction of 5Fluorouracil (5FU) drug connected to B12P12 and ScB11P12 nanocages with adenine nucleobase: DFT, AIM, TD-DFT study

Computational study of the effects of static electric field on the interaction of 5-Fluorouracil anti-cancer drug with pristine and Sc- and Ti-doped B12P12 nanocage as drug delivery

The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study

The effects of sodium dodecyl sulfate and sodium saccharin on morphology, hardness and wear behavior of Cr–WC nano composite coatings

Interaction of isoniazid drug with the pristine and Ni-doped of (4, 4) armchair GaNNTs: a first principle study

Gallium doped in armchair and zigzag models of boron phosphide nanotubes (BPNTs): A NMR study

A computational study of hydrogen cyanide interaction with the pristine and B, Ga, BGa-doped of (8, 0) zigzag AlPNTs

Effects of influence of carbon ring-doping on NMR parameters of boron phosphide nanotubes: A DFT study

The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study

Excess thermodynamic parameters for binary and ternary mixtures of {1-butanol (1)+cyclohexylamine (2)+n-heptane (3)} at different temperatures: A theoretical study

A Computational Study of the Interaction CN− with the Pristine, Ge-Doped of AlPNTs

The effects of pulse electrodeposition parameters on morphology, hardness and wear behavior of nano-structure Cr–WC composite coatings

Volumetric and viscometric studies of molecular interaction of the ternary system toluene (1) + cyclohexane (2) + n-hexane (3) at 298.15 K

Viscosities and Excess Molar Volumes of the Ternary System Toluene (1) + Cyclohexane (2) + Pentane (3) at 298.15 K

Derived thermodynamic properties of [o-xylene or p-xylene + (acetic acid or tetrahydro-furan)] at different temperatures and pressures

Evaluating the drug delivery potential of graphene, BC3, and NC3 nanosheets for cyclophosphamide: A computational study analyzing static electric field and solvent effects through DFT, TD-DFT, and NLO techniques

Study of the molecular interactions, excess molar volumes and viscosity deviations of ternary systems of 1-butanol (1) + 2-butanol (2) + 1,2-butanediol (3) at 303.15 K

Studying the capability of graphene, BC3, and NC3 nanoflakes as Busulfan drug carriers in the presence of static electric field and solvent effects: quantum mechanical calculations

Volumetric and viscometric studies of molecular interaction of the ternary system toluene (1)+cyclohexane (2)+n-hexane (3) at 298.15K

The capability of the pristine and (Sc, Ti) doped Be12O12 nanocluster to detect and adsorb of Mercaptopyridine molecule: A first principle study

The effects of Cu, Zn doped, and static electrical field on the interaction of mercaptopyridine drug with B12P12 nanocage: Insight from DFT, TD-DFT

Theoretical evaluation of C24 nanocage functionalization with protons for enhanced sulfacetamide drug delivery: A DFT study with non-covalent interaction analyses

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

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