Revealing the role of different nitrogen functionalities in the drug delivery performance of graphene quantum dots: a combined density functional theory and molecular dynamics approach

The role of different N-functionalities was investigated on the drug delivery performance of N-GQDs. Results suggested that the center N-GQD had a better performance than the pristine and edge N-GQDs.

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Theoretical Evaluation of DNA Genotoxicity of Graphene Quantum Dots: A Combination of Density Functional Theory and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c05882 ◽

2020 ◽

Vol 124 (42) ◽

pp. 9335-9342

Author(s):

Zhe Kong ◽

Wei Hu ◽

Fangfang Jiao ◽

Pengzhen Zhang ◽

Jiawei Shen ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Quantum Dots ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Graphene Quantum Dots ◽

Theoretical Evaluation ◽

Functional Theory ◽

Dynamics Simulations

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Pristine and Holey Graphene Quantum Dots: Optical properties Using Time Independent and Dependent Density Functional Theory

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114602 ◽

2020 ◽

pp. 114602

Author(s):

Mohamed A. Abdelati ◽

Mohamed M. Fadlallah ◽

Yosr E.E-D. Gamal ◽

Ahmed A. Maarouf

Keyword(s):

Density Functional Theory ◽

Quantum Dots ◽

Optical Properties ◽

Density Functional ◽

Graphene Quantum Dots ◽

Functional Theory ◽

Dependent Density

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The role of citric acid and ascorbic acid in morphology control of palladium nanocrystals: A molecular dynamics and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.07.019 ◽

2016 ◽

Vol 659 ◽

pp. 159-163 ◽

Cited By ~ 5

Author(s):

Jeffrey Yue ◽

Zheng Du ◽

Minhua Shao

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ascorbic Acid ◽

Citric Acid ◽

Density Functional ◽

Morphology Control ◽

Density Functional Theory Study ◽

Functional Theory

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The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study

CrystEngComm ◽

10.1039/c6ce00130k ◽

2016 ◽

Vol 18 (16) ◽

pp. 2937-2948 ◽

Cited By ~ 12

Author(s):

Etienne Gaines ◽

Krina Maisuria ◽

Devis Di Tommaso

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Self Assembly ◽

Density Functional ◽

The Self ◽

Aminobenzoic Acid ◽

Functional Theory ◽

Role Of Solvent

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The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

Journal of Materials Chemistry C ◽

10.1039/c7tc00631d ◽

2017 ◽

Vol 5 (24) ◽

pp. 5984-5993 ◽

Cited By ~ 42

Author(s):

Jianguang Feng ◽

Hongzhou Dong ◽

Liyan Yu ◽

Lifeng Dong

Keyword(s):

Density Functional Theory ◽

Quantum Dots ◽

Density Functional ◽

Graphene Quantum Dots ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Optical And Electronic Properties ◽

Td Dft ◽

Dependent Density

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

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Can inorganic salts tune electronic properties of graphene quantum dots?

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02083b ◽

2015 ◽

Vol 17 (26) ◽

pp. 17413-17420 ◽

Cited By ~ 17

Author(s):

Guilherme Colherinhas ◽

Eudes Eterno Fileti ◽

Vitaly V. Chaban

Keyword(s):

Density Functional Theory ◽

Quantum Dots ◽

Band Gap ◽

Electronic Properties ◽

Density Functional ◽

Graphene Quantum Dots ◽

Inorganic Salts ◽

Ionic Clusters ◽

Functional Theory ◽

Free Ions

In this work, we apply density functional theory to study the effect of neutral ionic clusters adsorbed on the GQD surface. We conclude that both the HOMO and the LUMO of GQDs are very sensitive to the presence of ions and to their distance from the GQD surface. However, the alteration of the band gap itself is modest, as opposed to the case of free ions (recent reports). Our work fosters progress in modulating electronic properties of nanoscale carbonaceous materials.

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