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Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives

Scientific reports, 2017-07, Vol.7 (1), p.4669-13, Article 4669

2017

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Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation

Diamond and related materials, 2018-02, Vol.82, p.7-18

2018

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Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.254-2511

2015

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First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids

Scientific reports, 2018-07, Vol.8 (1), p.1-13, Article 11400

2018

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DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-04, Vol.194, p.57-66

2018

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Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (3), p.1896-1908

2017

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Density functional theory based treatment of amino acids adsorption on single-walled carbon nanotubes

Diamond and related materials, 2009-04, Vol.18 (4), p.662-668

Ganji, M.D.

2009

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A numerical study of the Van der Pol model derived by the Caputo–Fabrizio operator

AIP advances, 2023-08, Vol.13 (8), p.085127-085127-10

2023

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Adsorption of H2S molecules on non-carbonic and decorated carbonic graphenes: A van der Waals density functional study

Computational materials science, 2014-09, Vol.92, p.127-134

2014

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Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC advances, 2015, Vol.5 (113), p.92843-92857

2015

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Behavior of a single nitrogen molecule on the pentagon at a carbon nanotube tip: a first-principles study

Nanotechnology, 2008-01, Vol.19 (2), p.025709-025709

Ganji, M D

2008

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Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-02, Vol.190, p.298-311

2018

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Lithium absorption on single-walled boron nitride, aluminum nitride, silicon carbide and carbon nanotubes: A first-principles study

The Journal of physics and chemistry of solids, 2016-03, Vol.90, p.27-34

2016

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First principles computational investigation on the possibility of Pt-decorated SiC hexagonal sheet as a suitable material for oxygen reduction reaction

The Journal of physics and chemistry of solids, 2016-01, Vol.88, p.47-53

2016

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Doping of carbon nanotubes with aluminum atom to improve Pt adsorption

Applied surface science, 2014-01, Vol.290, p.86-91

2014

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Electrospinning preparation and characterization of cadmium oxide nanofibers

Chemical engineering journal (Lausanne, Switzerland : 1996), 2009-12, Vol.155 (1), p.523-527

2009

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The discrete delta and nabla Mittag-Leffler distributions

Communications in statistics. Theory and methods, 2018-09, Vol.47 (18), p.4568-4589

2018

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Carborane-wheeled nanocar moving on graphene/graphyne surfaces: van der Waals corrected density functional theory study

Materials chemistry and physics, 2014-11, Vol.148 (1-2), p.435-443

2014

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Structural and electronic properties of metalloporphyrin (MP, M=Fe, Co and Zn) adsorbed on single walled BNNT and SiCNT

Applied surface science, 2016-01, Vol.360, p.69-76

2016

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A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective

Applied surface science, 2016-10, Vol.384, p.175-181

2016

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CR embeddings of CR manifolds

Annali di matematica pura ed applicata, 2023-02, Vol.202 (1), p.287-291

2023

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Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

Physical chemistry chemical physics : PCCP, 2017-03, Vol.19 (12), p.8388-8399

2017

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Structural, energetic and electrical properties of boron nitride nanotubes interacting with DMMP chemical agent

Applied surface science, 2014-09, Vol.314, p.575-580

2014

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Density functional theory investigation of the mechanical properties of single-walled carbon nanotubes

Computational materials science, 2012-02, Vol.53 (1), p.377-381

2012

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Pareto optimal synthesis of four-bar mechanisms for path generation

Mechanism and machine theory, 2009, Vol.44 (1), p.180-191

2009

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Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives

Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation

Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids

DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

Density functional theory based treatment of amino acids adsorption on single-walled carbon nanotubes

A numerical study of the Van der Pol model derived by the Caputo–Fabrizio operator

Adsorption of H2S molecules on non-carbonic and decorated carbonic graphenes: A van der Waals density functional study

Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

Behavior of a single nitrogen molecule on the pentagon at a carbon nanotube tip: a first-principles study

Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes

Lithium absorption on single-walled boron nitride, aluminum nitride, silicon carbide and carbon nanotubes: A first-principles study

First principles computational investigation on the possibility of Pt-decorated SiC hexagonal sheet as a suitable material for oxygen reduction reaction

Doping of carbon nanotubes with aluminum atom to improve Pt adsorption

Electrospinning preparation and characterization of cadmium oxide nanofibers

The discrete delta and nabla Mittag-Leffler distributions

Carborane-wheeled nanocar moving on graphene/graphyne surfaces: van der Waals corrected density functional theory study

Structural and electronic properties of metalloporphyrin (MP, M=Fe, Co and Zn) adsorbed on single walled BNNT and SiCNT

A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective

CR embeddings of CR manifolds

Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

Structural, energetic and electrical properties of boron nitride nanotubes interacting with DMMP chemical agent

Density functional theory investigation of the mechanical properties of single-walled carbon nanotubes

Pareto optimal synthesis of four-bar mechanisms for path generation

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