The effect of solvents on formaldehyde adsorption performance on pristine and Pd doped on single-walled carbon nanotube using density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.11.027 ◽

2017 ◽

Vol 225 ◽

pp. 34-41 ◽

Author(s):

Mehdi Yoosefian ◽

Adeleh Mola ◽

Ebrahim Fooladi ◽

Saeid Ahmadzadeh

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Adsorption Performance ◽

Effect Of Solvents ◽

Formaldehyde Adsorption

Download Full-text

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

Download Full-text

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 ◽

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

Download Full-text

Methane adsorption on single-walled carbon nanotube: a density functional theory model

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01486-5 ◽

2002 ◽

Vol 352 (5-6) ◽

pp. 334-341 ◽

Author(s):

H. Tanaka ◽

M. El-Merraoui ◽

W.A. Steele ◽

K. Kaneko

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Theory Model ◽

Methane Adsorption ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

Download Full-text

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.04.006 ◽

2008 ◽

Vol 40 (10) ◽

pp. 3055-3059 ◽

Author(s):

Rostam Moradian ◽

Somayeh Behzad ◽

Sam Azadi

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Nanotube Bundles

Download Full-text

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

Download Full-text

N-doping direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108111 ◽

2021 ◽

pp. 108111

Author(s):

Y.T. Singh ◽

P.K. Patra ◽

K.O. Obodo ◽

M. Musa Saad H.-E ◽

D.P. Rai

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Carbon Nanotube ◽

First Principles ◽

Density Functional ◽

Md Simulation ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Download Full-text

Hydrogen Adsorption Storage on Single-Walled Carbon Nanotube Arrays by a Combination of Classical Potential and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp034110e ◽

2003 ◽

Vol 107 (21) ◽

pp. 4942-4950 ◽

Author(s):

Xianren Zhang ◽

Dapeng Cao ◽

Jianfeng Chen

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Hydrogen Adsorption ◽

Nanotube Arrays ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Carbon Nanotube Arrays ◽

Classical Potential

Download Full-text

Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs

Chemical Physics Letters ◽

10.1016/j.cplett.2010.07.042 ◽

2010 ◽

Vol 496 (1-3) ◽

pp. 128-132 ◽

Author(s):

Manoj K. Shukla ◽

Madan Dubey ◽

Eugene Zakar ◽

Raju Namburu ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Dna Base ◽

Download Full-text

A density functional theory-based analysis of the structural, topological and electronic properties of gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1491892 ◽

2018 ◽

Vol 37 (10) ◽

pp. 2477-2486 ◽

Author(s):

Heidar Moradnia ◽

Heidar Raissi ◽

Akbar Bakhtiari

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Drug Adsorption

Download Full-text

Density functional theory evidence for an electron hopping process in single-walled carbon nanotube-mediated redox reactions

Carbon ◽

10.1016/j.carbon.2009.12.049 ◽

2010 ◽

Vol 48 (5) ◽

pp. 1524-1530 ◽

Author(s):

Teeranan Nongnual ◽

Somkiat Nokbin ◽

Pipat Khongpracha ◽

Philippe Anthony Bopp ◽

Jumras Limtrakul

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Redox Reactions ◽

Density Functional ◽

Electron Hopping ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

Download Full-text