Effects of hydrogen hosting on cage structures of boron clusters: density functional study ofBmHn(m= 5–10 andn⩾m) complexes

Physica Scripta ◽

10.1088/0031-8949/77/02/025602 ◽

2008 ◽

Vol 77 (2) ◽

pp. 025602 ◽

Author(s):

M Böyükata ◽

C Özdoğan ◽

Z B Güvenç

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Nanotubules of bare boron clusters: Ab initio and density functional study

EPL (Europhysics Letters) ◽

10.1209/epl/i1997-00388-9 ◽

1997 ◽

Vol 39 (5) ◽

pp. 527-532 ◽

Author(s):

I Boustani ◽

A Quandt

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density Functional Study of Physical and Chemical Properties of Nano Size Boron Clusters: Bn (n = 1320)

Chinese Journal of Chemical Physics ◽

10.1088/1674-0068/22/04/380-388 ◽

2009 ◽

Vol 22 (4) ◽

pp. 380-388 ◽

Author(s):

Murat Atis ◽

Cem Ozdosan ◽

Ziya B. Guvenc

Keyword(s):

Density Functional ◽

Chemical Properties ◽

Functional Study ◽

Physical And Chemical Properties ◽

Density Functional Study ◽

Boron Clusters ◽

Physical And Chemical ◽

Nano Size ◽

And Chemical Properties

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Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2018.12.109 ◽

2019 ◽

Vol 44 (12) ◽

pp. 6019-6030 ◽

Author(s):

Shakti S. Ray ◽

Smruti R. Sahoo ◽

Sridhar Sahu

Keyword(s):

Hydrogen Storage ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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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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