Computational study on noncovalent interactions between (n, n) single‐walled carbon nanotubes and simple lignin model‐compounds

Journal of Computational Chemistry ◽

10.1002/jcc.26794 ◽

2021 ◽

Author(s):

Jan Badorrek ◽

Michael Walter

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Noncovalent Interactions ◽

Single Walled Carbon Nanotubes ◽

Model Compounds ◽

Lignin Model Compounds ◽

Single Walled Carbon ◽

Lignin Model ◽

Walled Carbon Nanotubes

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Comparison of NQR of O2, N2 and CO on Surface of Single-Walled Carbon Nanotubes and Chemisorption of Oxygen-Doped on the Surface of Single-Walled Carbon Nanotubes: A DFT and NMR Computational Study

Carbon Nanotubes - Synthesis, Characterization, Applications ◽

10.5772/22633 ◽

2011 ◽

Author(s):

S. A. ◽

F. Ashrafi ◽

A. Ghasemi ◽

N. Salarzadeh ◽

M. Rahimova ◽

...

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Interaction of the alcohol molecules methanol and ethanol with single-walled carbon nanotubes – A computational study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.09.008 ◽

2010 ◽

Vol 498 (4-6) ◽

pp. 345-348 ◽

Author(s):

Tobias Pankewitz ◽

Wim Klopper

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Computational study of Al- or P-doped single-walled carbon nanotubes as NH3 and NO2 sensors

Applied Surface Science ◽

10.1016/j.apsusc.2013.07.146 ◽

2013 ◽

Vol 285 ◽

pp. 102-109 ◽

Author(s):

Khaled Azizi ◽

Mohammad Karimpanah

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Computational study of super cell Al-substituted single-walled carbon nanotubes as CO sensor

Computational Materials Science ◽

10.1016/j.commatsci.2012.01.001 ◽

2012 ◽

Vol 58 ◽

pp. 45-50 ◽

Author(s):

Masood Hamadanian ◽

Bahram Khoshnevisan ◽

Forough Kalantari Fotooh ◽

Zahra Tavangar

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Co Sensor ◽

Walled Carbon Nanotubes

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Effects of diameter, length, chirality and defects on the scavenging action of single-walled carbon nanotubes for OH radicals: A quantum computational study

Chemical Physics ◽

10.1016/j.chemphys.2010.03.011 ◽

2010 ◽

Vol 369 (2-3) ◽

pp. 101-107 ◽

Author(s):

P.K. Shukla ◽

P.C. Mishra

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Oh Radicals ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A computational study on the effect of local curvature on the adsorption of oxygen on single-walled carbon nanotubes

Carbon ◽

10.1016/j.carbon.2015.07.081 ◽

2015 ◽

Vol 94 ◽

pp. 936-941 ◽

Author(s):

Joaquin Moreno ◽

Susan Aspera ◽

Melanie David ◽

Hideaki Kasai

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Local Curvature ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Noncovalent functionalization of single-walled carbon nanotubes by aromatic diisocyanate molecules: A computational study

Chemical Physics Letters ◽

10.1016/j.cplett.2014.02.042 ◽

2014 ◽

Vol 598 ◽

pp. 10-16 ◽

Author(s):

Jakub Goclon ◽

Mariana Kozlowska ◽

Pawel Rodziewicz

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Noncovalent Functionalization ◽

Walled Carbon Nanotubes

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Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences: A computational study

Chemical Physics Letters ◽

10.1016/j.cplett.2007.01.048 ◽

2007 ◽

Vol 436 (1-3) ◽

pp. 218-223 ◽

Author(s):

Banchob Wanno ◽

A.J. Du ◽

Vithaya Ruangpornvisuti ◽

Sean C. Smith

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Synthesis of Pyrene-Substituted Poly(3-hexylthiophene) via Postpolymerization and Its Noncovalent Interactions with Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp112330n ◽

2011 ◽

Vol 115 (11) ◽

pp. 4584-4593 ◽

Author(s):

Minghua Li ◽

Pan Xu ◽

Jinguo Yang ◽

Hong Ying ◽

Kinga Haubner ◽

...

Keyword(s):

Carbon Nanotubes ◽

Noncovalent Interactions ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Computational study on structural modification of single-walled carbon nanotubes by electron irradiation

Journal of Applied Physics ◽

10.1063/1.3549728 ◽

2011 ◽

Vol 109 (5) ◽

pp. 054304 ◽

Author(s):

Masaaki Yasuda ◽

Ryosuke Mimura ◽

Hiroaki Kawata ◽

Yoshihiko Hirai

Keyword(s):

Carbon Nanotubes ◽

Electron Irradiation ◽

Structural Modification ◽

Computational Study ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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