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Methylphenidate adsorption onto graphene derivatives: theory and experiment

New journal of chemistry, 2022-02, Vol.46 (9), p.4283-4291

2022

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Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

Journal of molecular modeling, 2021-06, Vol.27 (6), p.193-193, Article 193

2021

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Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring

Journal of molecular modeling, 2021-12, Vol.27 (12), p.349-349, Article 349

2021

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Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M = Fe, Cu or Mn)

Structural chemistry, 2024-02, Vol.35 (1), p.181-190

2024

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Influence of magnetite incorporation into chitosan on the adsorption of the methotrexate and in vitro cytotoxicity

Environmental science and pollution research international, 2022-10, Vol.29 (46), p.70413-70434

2022

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Euterpe oleracea Mart. Bioactive Molecules: Promising Agents to Modulate the NLRP3 Inflammasome

Biology (Basel, Switzerland), 2024-09, Vol.13 (9), p.729

2024

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Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

Molecules (Basel, Switzerland), 2020-11, Vol.25 (22), p.5425

2020

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Electronic and Magnetic Properties of Ti and Fe on Graphene

Journal of physical chemistry. C, 2008-06, Vol.112 (25), p.9163-9167

2008

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A DFT theoretical and experimental study about tetracycline adsorption onto magnetic graphene oxide

Journal of molecular liquids, 2022-05, Vol.353, p.118837, Article 118837

2022

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Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis

Journal of molecular modeling, 2023-08, Vol.29 (8), p.235-235, Article 235

2023

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Corrigendum to: Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

Current topics in medicinal chemistry, 2021-01, Vol.21 (9), p.839-839

2021

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Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

Current topics in medicinal chemistry, 2020-01, Vol.20 (25), p.2308-2325

2020

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Highly furosemide uptake employing magnetic graphene oxide: DFT modeling combined to experimental approach

Journal of molecular liquids, 2023-06, Vol.379, p.121652, Article 121652

2023

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Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

Biophysica, 2021-06, Vol.1 (2), p.76-86

2021

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Adsorption of Alizarin Red S Dye by Carbon Nanotubes: An Experimental and Theoretical Investigation

Journal of physical chemistry. C, 2016-08, Vol.120 (32), p.18296-18306

2016

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Interactions of graphene derivatives with glutamate-neurotransmitter: A parallel first principles - Docking investigation

Journal of molecular graphics & modelling, 2019-05, Vol.88, p.121-127

2019

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A first-principles study of the interaction of doxorubicin with graphene

Computational and theoretical chemistry, 2017-09, Vol.1115, p.270-275

2017

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Adsorption of 17 β- estradiol in graphene oxide through the competing methanol co-solvent: Experimental and computational analysis

Journal of molecular liquids, 2021-01, Vol.321, p.114738, Article 114738

2021

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Nanofilter based on functionalized carbon nanostructures for the adsorption of pentachlorophenol molecules

Computational and theoretical chemistry, 2019-10, Vol.1165, p.112561, Article 112561

2019

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Phthalates Adsorption on Nanostructures for Environmental Remediation: an ab initio Study

Journal of the Brazilian Chemical Society, 2024, Vol.35 (12)

2024

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The role of the surface passivation in the mechanical properties of wurtzite InAs and InP nanowires: first-principles calculations

European physical journal plus, 2022-10, Vol.137 (10), p.1113, Article 1113

2022

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Functionalization of carbon nanotube by carboxyl group under radial deformation

Chemical physics, 2014-01, Vol.428, p.117-120

2014

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Computational Modeling on Binding Interactions of Cyclodextrin s with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications

Current topics in medicinal chemistry, 2023-01, Vol.23 (1), p.62-75

2023

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Formulation and characterization of amiodarone-methyl-beta-cyclodextrin inclusion complexes: A molecular modelling perspective

Journal of molecular graphics & modelling, 2024-01, Vol.126, p.108639-108639, Article 108639

2024

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Unlocking the paracetamol adsorption mechanism in graphene tridimensional-based materials: an experimental-theoretical approach

Frontiers in Carbon, 2024-02, Vol.3

2024

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Methylphenidate adsorption onto graphene derivatives: theory and experiment

Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring

Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M = Fe, Cu or Mn)

Influence of magnetite incorporation into chitosan on the adsorption of the methotrexate and in vitro cytotoxicity

Euterpe oleracea Mart. Bioactive Molecules: Promising Agents to Modulate the NLRP3 Inflammasome

Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

Electronic and Magnetic Properties of Ti and Fe on Graphene

A DFT theoretical and experimental study about tetracycline adsorption onto magnetic graphene oxide

Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis

Corrigendum to: Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

Highly furosemide uptake employing magnetic graphene oxide: DFT modeling combined to experimental approach

Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

Adsorption of Alizarin Red S Dye by Carbon Nanotubes: An Experimental and Theoretical Investigation

Interactions of graphene derivatives with glutamate-neurotransmitter: A parallel first principles - Docking investigation

A first-principles study of the interaction of doxorubicin with graphene

Adsorption of 17 β- estradiol in graphene oxide through the competing methanol co-solvent: Experimental and computational analysis

Nanofilter based on functionalized carbon nanostructures for the adsorption of pentachlorophenol molecules

Phthalates Adsorption on Nanostructures for Environmental Remediation: an ab initio Study

The role of the surface passivation in the mechanical properties of wurtzite InAs and InP nanowires: first-principles calculations

Functionalization of carbon nanotube by carboxyl group under radial deformation

Computational Modeling on Binding Interactions of Cyclodextrin s with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications

Formulation and characterization of amiodarone-methyl-beta-cyclodextrin inclusion complexes: A molecular modelling perspective

Unlocking the paracetamol adsorption mechanism in graphene tridimensional-based materials: an experimental-theoretical approach

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