Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Raffaella Demichelis; Yves Noël; Philippe D’Arco; Michel Rérat; Claudio M. Zicovich-Wilson; Roberto Dovesi

doi:10.1021/jp110704x

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

The Journal of Physical Chemistry C ◽

10.1021/jp110704x ◽

2011 ◽

Vol 115 (18) ◽

pp. 8876-8885 ◽

Cited By ~ 37

Author(s):

Raffaella Demichelis ◽

Yves Noël ◽

Philippe D’Arco ◽

Michel Rérat ◽

Claudio M. Zicovich-Wilson ◽

...

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Basis Sets ◽

Ab Initio Study ◽

Gaussian Basis Sets

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The generator coordinate Hartree–Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.10.080 ◽

2005 ◽

Vol 716 (1-3) ◽

pp. 89-92

Author(s):

Oswaldo Treu Filho ◽

José Ciríaco Pinheiro ◽

Rogério Toshiaki Kondo

Keyword(s):

Ab Initio ◽

Basis Sets ◽

Ab Initio Study ◽

Gaussian Basis Sets ◽

Hartree Fock ◽

Generator Coordinate

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An ab initio study of the electronic structure and isotropic hyperfine coupling constants of HCO, FCO, and HBF using different gaussian basis sets

International Journal of Quantum Chemistry ◽

10.1002/qua.560080832 ◽

2009 ◽

Vol 8 (S8) ◽

pp. 277-284 ◽

Cited By ~ 8

Author(s):

Colin Thomson ◽

Douglas A. Brotchie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Ab Initio Study ◽

Gaussian Basis Sets ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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Small gaussian basis sets for AB initio calculations on large molecules

Chemical Physics Letters ◽

10.1016/0009-2614(79)80477-7 ◽

1979 ◽

Vol 63 (1) ◽

pp. 145-150 ◽

Cited By ~ 23

Author(s):

E.L. Mehler ◽

C.H. Paul

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Large Molecules

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Ab Initio Study of Topological Defects in Single Walled Carbon Nanotubes and their Effect on Gas Sensing Mechanism

10.1063/1.3587023 ◽

2011 ◽

Author(s):

Aarti Srirangarajan ◽

Mousumi Upadhyay Kahaly ◽

Abdul Manaf Hashim ◽

Vijay K. Arora

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Gas Sensing ◽

Topological Defects ◽

Single Walled Carbon Nanotubes ◽

Ab Initio Study ◽

Single Walled Carbon ◽

Sensing Mechanism ◽

Walled Carbon Nanotubes

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Gaussian basis sets by generator coordinate Hartree–Fock method to ab initio calculations of electron affinities of enolates

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00109-4 ◽

2002 ◽

Vol 587 (1-3) ◽

pp. 9-17 ◽

Cited By ~ 7

Author(s):

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J.C Pinheiro ◽

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Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Electron Affinities ◽

Gaussian Basis Sets ◽

Hartree Fock ◽

Generator Coordinate

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Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: Diameter- and registration-dependent atomic configurations and electronic properties

Journal of Applied Physics ◽

10.1063/1.2400404 ◽

2006 ◽

Vol 100 (12) ◽

pp. 124304 ◽

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Nichols A. Romero ◽

Karl Hess

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Electronic Properties ◽

Ab Initio Study ◽

Surface Diameter

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Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-doped single-wall carbon nanotubes: an ab initio study

Structural Chemistry ◽

10.1007/s11224-013-0327-9 ◽

2013 ◽

Vol 25 (2) ◽

pp. 593-605 ◽

Cited By ~ 11

Author(s):

Nabanita Saikia ◽

Ramesh C. Deka

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Single Wall Carbon Nanotubes ◽

Ab Initio Study ◽

Single Wall Carbon ◽

Nitrogen Doped ◽

Drug Molecules

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Ab initio study of semiconductor atoms impurities in zigzag edge (10,0) carbon nanotubes

10.1063/1.4917137 ◽

2015 ◽

Author(s):

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Suprijadi

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Ab Initio Study ◽

Zigzag Edge

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Evaluation of Gaussian basis sets in ab initio

Journal of Molecular Structure ◽

10.1016/0022-2860(83)85141-2 ◽

1983 ◽

Vol 111 ◽

pp. 387-396 ◽

Cited By ~ 9

Author(s):

John W. Jost ◽

Chester T. O'Konski

Keyword(s):

Ab Initio ◽

Basis Sets ◽

Gaussian Basis Sets

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ab initio study of the exo-hydrogenated single wall carbon nanotubes

Physica B Condensed Matter ◽

10.1016/j.physb.2018.09.044 ◽

2019 ◽

Vol 552 ◽

pp. 124-129 ◽

Cited By ~ 1

Author(s):

Rana.M. Arif Khalil ◽

Fayyaz Hussain ◽

Muhammad Imran ◽

Anwar Manzoor Rana ◽

G. Murtaza

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Single Wall Carbon Nanotubes ◽

Ab Initio Study ◽

Single Wall Carbon

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