Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study

Dae‐Hwan Ahn; Chiyoung Park; Jong‐Won Song

doi:10.1002/jcc.26173

Predicting whether aromatic molecules would prefer to enter a carbon nanotube: A density functional theory study

Journal of Computational Chemistry ◽

10.1002/jcc.26173 ◽

2020 ◽

Vol 41 (13) ◽

pp. 1261-1270

Author(s):

Dae‐Hwan Ahn ◽

Chiyoung Park ◽

Jong‐Won Song

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Aromatic Molecules

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Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Cited By ~ 15

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A dispersion‐corrected density functional theory study of the noncovalent interactions between nucleobases and carbon nanotube models containing stone–wales defects

Journal of Computational Chemistry ◽

10.1002/jcc.26127 ◽

2019 ◽

Vol 41 (8) ◽

pp. 780-789

Author(s):

Flavio F. Contreras‐Torres ◽

Elena V. Basiuk ◽

Vladimir A. Basiuk

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Noncovalent Interactions ◽

Density Functional Theory Study ◽

Functional Theory

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Interaction Between Alanine and Single-Walled Carbon Nanotube: A Density Functional Theory Study

10.1063/1.3605850 ◽

2011 ◽

Author(s):

M. Rajarajeswari ◽

K. Iyakutti ◽

Y. Kawazoe ◽

Alka B. Garg ◽

R. Mittal ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2009.02.022 ◽

2009 ◽

Vol 41 (8) ◽

pp. 1373-1378 ◽

Cited By ~ 32

Author(s):

Rabee Khorrampour ◽

Mehdi D. Esrafili ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Atomic Oxygen ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study

European Journal of Chemistry ◽

10.5155/eurjchem.8.3.288-292.1561 ◽

2017 ◽

Vol 8 (3) ◽

pp. 288-292 ◽

Cited By ~ 1

Author(s):

Muthana Abduljabbar Shanshal ◽

Qhatan Adnan Yusuf

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Bond Cleavage ◽

Density Functional Theory Study ◽

Functional Theory ◽

Aromatic Molecules ◽

Cleavage Reactions

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Towards Multiscale Simulations of Carbon Nanotube Growth Process: A Density Functional Theory Study of Transition Metal Hydrides

Lecture Notes in Computer Science - Computational Science – ICCS 2009 ◽

10.1007/978-3-642-01970-8_76 ◽

2009 ◽

pp. 765-774

Author(s):

Satyender Goel ◽

Artëm E. Masunov

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Growth Process ◽

Metal Hydrides ◽

Density Functional Theory Study ◽

Functional Theory ◽

Transition Metal Hydrides ◽

Carbon Nanotube Growth ◽

Nanotube Growth

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A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2017.05.016 ◽

2017 ◽

Vol 1114 ◽

pp. 55-64 ◽

Cited By ~ 2

Author(s):

Fahimeh Shojaie

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory

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Interactions of noxious molecules on a single gold atom decorated an ultra-small carbon nanotube: a density functional theory study

Sensors and Actuators A Physical ◽

10.1016/j.sna.2021.113024 ◽

2021 ◽

pp. 113024

Author(s):

Riri Jonuarti ◽

Suprijadi

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Gold Atom ◽

Density Functional Theory Study ◽

Functional Theory

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Energetics and electronic structure of acetylene molecules encapsulated inside a carbon nanotube: A density functional theory study

Optical Materials ◽

10.1016/j.optmat.2006.03.030 ◽

2006 ◽

Vol 29 (1) ◽

pp. 150-152 ◽

Cited By ~ 2

Author(s):

E. Martínez-Guerra ◽

G. Canto ◽

Noboru Takeuchi

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Magnetic Properties of Single-Walled Carbon Nanotube Terminated by Si Atoms: A Density Functional Theory Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2738 ◽

2013 ◽

Vol 10 (3) ◽

pp. 587-590

Author(s):

Mahdi Sargolzaei ◽

Samara Keshavarz ◽

Mahdi Esmaeilzadeh

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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