Adsorption of essential minerals on l-glutamine functionalized zigzag graphene nanoribbon-A first principles DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2018.02.137 ◽

2018 ◽

Vol 449 ◽

pp. 829-837 ◽

Cited By ~ 7

Author(s):

K. Janani ◽

D. John Thiruvadigal

Keyword(s):

First Principles ◽

Graphene Nanoribbon ◽

Dft Study ◽

Essential Minerals

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Controlling the electronic properties of zigzag graphene nanoribbon using amino acids and oxygen molecule-A first principles DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2019.07.094 ◽

2019 ◽

Vol 494 ◽

pp. 627-634 ◽

Cited By ~ 2

Author(s):

Janani Kumar ◽

Hariharan Rajalakshmi Mohanraj ◽

Preferencial Kala Christian ◽

John Thiruvadigal David

Keyword(s):

Amino Acids ◽

Electronic Properties ◽

First Principles ◽

Graphene Nanoribbon ◽

Oxygen Molecule ◽

Dft Study

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Improvement of the electronic and transport properties of hybrid bilayer armchair graphene nanoribbon by chemical derivation and out-layer strain: A first principles calculations

Diamond and Related Materials ◽

10.1016/j.diamond.2021.108282 ◽

2021 ◽

Vol 114 ◽

pp. 108282

Author(s):

Nam-Chol Ri ◽

Jong-Chol Kim ◽

Su-Il Ri

Keyword(s):

Transport Properties ◽

First Principles ◽

Graphene Nanoribbon ◽

First Principles Calculations ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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First-Principles DFT Study on Inverse Ruddlesden–Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries

Chemistry of Materials ◽

10.1021/acs.chemmater.1c00124 ◽

2021 ◽

Author(s):

Randy Jalem ◽

Yoshitaka Tateyama ◽

Kazunori Takada ◽

Masanobu Nakayama

Keyword(s):

Solid State ◽

First Principles ◽

Solid Electrolytes ◽

Dft Study ◽

Li Ion Batteries ◽

Li Ion

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First-principles study of Ir-doped armchair graphene Nanoribbon: For potential nanodevice applications

Materials Today Proceedings ◽

10.1016/j.matpr.2021.02.107 ◽

2021 ◽

Author(s):

Saurabh Kharwar ◽

Sangeeta Singh

Keyword(s):

First Principles ◽

Graphene Nanoribbon ◽

First Principles Study ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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First-principles DFT study of some acyclic nucleoside analogues (anti-herpes drugs)

Medicinal Chemistry Research ◽

10.1007/s00044-013-0587-3 ◽

2013 ◽

Vol 22 (12) ◽

pp. 5990-6001 ◽

Cited By ~ 2

Author(s):

Vipin Kumar ◽

Shyam Kishor ◽

Lavanya M. Ramaniah

Keyword(s):

First Principles ◽

Dft Study ◽

Nucleoside Analogues ◽

Acyclic Nucleoside Analogues ◽

Acyclic Nucleoside

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First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽

10.1039/c7ra05045c ◽

2017 ◽

Vol 7 (60) ◽

pp. 37852-37857 ◽

Cited By ~ 4

Author(s):

Francesco Colonna ◽

Christian Elsässer

Keyword(s):

Ab Initio ◽

Corrosion Protection ◽

First Principles ◽

Dft Study ◽

Max Phase ◽

Oxygen Absorption ◽

Protection Potential ◽

And Diffusion ◽

Interstitial Hydrogen ◽

Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

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First-principles study on electronic and magnetic properties of twisted graphene nanoribbon and Möbius strips

Carbon ◽

10.1016/j.carbon.2014.01.023 ◽

2014 ◽

Vol 71 ◽

pp. 150-158 ◽

Cited By ~ 13

Author(s):

Sheng-Ying Yue ◽

Qing-Bo Yan ◽

Zhen-Gang Zhu ◽

Hui-Juan Cui ◽

Qing-Rong Zheng ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Graphene Nanoribbon ◽

Electronic And Magnetic Properties ◽

First Principles Study ◽

Twisted Graphene

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Electronic Properties of Doped Graphene Nanoribbon and the Electron Distribution Contours: A DFT Study

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121010188 ◽

2021 ◽

Vol 15 (1) ◽

pp. 46-52

Author(s):

Mohammed L. Jabbar ◽

Kadhim J. Kadhim

Keyword(s):

Electronic Properties ◽

Electron Distribution ◽

Graphene Nanoribbon ◽

Dft Study ◽

Doped Graphene

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First-principles analysis of dominant structural factors on the strain dependence of the electronic density state of dumbbell shape graphene nanoribbon

The Proceedings of Mechanical Engineering Congress Japan ◽

10.1299/jsmemecj.2020.j03204 ◽

2020 ◽

Vol 2020 (0) ◽

pp. J03204

Author(s):

Qinqiang ZHANG ◽

Xiangyu QIAO ◽

Ken SUZUKI ◽

Hideo MIURA

Keyword(s):

First Principles ◽

Graphene Nanoribbon ◽

Structural Factors ◽

Electronic Density ◽

Strain Dependence ◽

Density State

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A comparative DFT study of the oxidation of Al crystals and nanoparticles

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03241k ◽

2021 ◽

Author(s):

Pengqi Hai ◽

Chao Wu

Keyword(s):

First Principles ◽

Dft Study ◽

First Principles Calculations ◽

Al Nanoparticles

The thermodynamic and kinetic behaviors of O atoms on/in different Al nanoparticles (ANPs) and Al crystals have been systematically studied using first-principles calculations. The O adsorption strength on clean Al...

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