Density Functional Study on the Effect of the trans Axial Ligand ofB12Cofactors on the Heterolytic Cleavage of the Co−C Bond

The Journal of Physical Chemistry B ◽

10.1021/jp026233p ◽

2003 ◽

Vol 107 (1) ◽

pp. 306-315 ◽

Author(s):

Nicole Dölker ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Density Functional ◽

Axial Ligand ◽

Functional Study ◽

Density Functional Study ◽

Heterolytic Cleavage

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A Density Functional Study on the Effect of the Trans Axial Ligand of Cobalamin on the Homolytic Cleavage of the Co−C Bond

The Journal of Physical Chemistry B ◽

10.1021/jp021376x ◽

2002 ◽

Vol 106 (34) ◽

pp. 8910-8910 ◽

Author(s):

Nicole Dölker ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Density Functional ◽

Axial Ligand ◽

Functional Study ◽

Homolytic Cleavage ◽

Density Functional Study

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Local Density Functional Study of Oxoiron(IV) Porphyrin Complexes and Their One-Electron Oxidized Derivatives. Axial Ligand Effects

The Journal of Physical Chemistry A ◽

10.1021/jp9632955 ◽

1997 ◽

Vol 101 (14) ◽

pp. 2692-2701 ◽

Author(s):

Jens Antony ◽

Michael Grodzicki ◽

Alfred X. Trautwein

Keyword(s):

Density Functional ◽

Local Density ◽

Axial Ligand ◽

Functional Study ◽

Density Functional Study ◽

Ligand Effects ◽

Local Density Functional

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A Density Functional Study on the Effect of the Trans Axial Ligand of Cobalamin on the Homolytic Cleavage of the Co−C Bond

The Journal of Physical Chemistry B ◽

10.1021/jp010144f ◽

2001 ◽

Vol 105 (31) ◽

pp. 7564-7571 ◽

Author(s):

Nicole Dölker ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Density Functional ◽

Axial Ligand ◽

Functional Study ◽

Homolytic Cleavage ◽

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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