Hydrogen-abstraction reactions of fully hydrogenated silicon fullerene cages with the amino radical: a density functional study

Structural Chemistry ◽

10.1007/s11224-017-1057-1 ◽

2017 ◽

Vol 29 (2) ◽

pp. 607-614 ◽

Author(s):

Maryam Anafcheh ◽

Fereshteh Naderi ◽

Reza Ghafouri

Keyword(s):

Density Functional ◽

Hydrogen Abstraction ◽

Functional Study ◽

Density Functional Study ◽

Hydrogenated Silicon ◽

Amino Radical ◽

Silicon Fullerene

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Hydrogen-abstraction reactions of fully hydrogenated fullerene cages with the amino radical: a density functional study

Molecular Physics ◽

10.1080/00268976.2017.1372645 ◽

2017 ◽

Vol 116 (2) ◽

pp. 179-185 ◽

Author(s):

Maryam Anafcheh

Keyword(s):

Density Functional ◽

Hydrogen Abstraction ◽

Functional Study ◽

Density Functional Study ◽

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A density functional study of silicon fullerene endohedral X@Si20F20 and exohedral X-Si20F20 (X=O2−, S2−, Se2−) complexes

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2013.08.005 ◽

2014 ◽

Vol 56 ◽

pp. 69-73 ◽

Author(s):

Hadi Behzadi ◽

Mehdi D. Esrafili ◽

Sergio Manzetti ◽

Payman Roonasi

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Silicon Fullerene

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A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction

Chemical Physics Letters ◽

10.1016/0009-2614(94)87024-1 ◽

1994 ◽

Vol 221 (1-2) ◽

pp. 100-108 ◽

Author(s):

Benny G. Johnson ◽

Carlos A. Gonzales ◽

Peter M.W. Gill ◽

John A. Pople

Keyword(s):

Density Functional ◽

Hydrogen Abstraction ◽

Functional Study ◽

Density Functional Study ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

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