Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study

Andréi Zaitsevskii; W. H. Eugen Schwarz

doi:10.1039/c4cp00235k

Structures and stability of AnO4 isomers, An = Pu, Am, and Cm: a relativistic density functional study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00235k ◽

2014 ◽

Vol 16 (19) ◽

pp. 8997-9001 ◽

Cited By ~ 9

Author(s):

Andréi Zaitsevskii ◽

W. H. Eugen Schwarz

Keyword(s):

Oxidation State ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

The most stable oxidation state of the tetra-oxo-actinides decreases from U(vi) to Pu(v), Np(v), and Cm(v), preferentially forming actinyl-superoxides.

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How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/jacs.8b10281 ◽

2018 ◽

Vol 141 (2) ◽

pp. 901-910 ◽

Cited By ~ 9

Author(s):

Fang Wang ◽

Chungu Xia ◽

Sam P. de Visser ◽

Yong Wang

Keyword(s):

Hydrogen Peroxide ◽

Oxidation State ◽

Density Functional ◽

Direct Synthesis ◽

Functional Study ◽

Density Functional Study

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Density functional study of acetylene metathesis catalyzed by high oxidation state molybdenum and tungsten carbyne complexes

Organometallics ◽

10.1021/om00028a052 ◽

1993 ◽

Vol 12 (4) ◽

pp. 1289-1298 ◽

Cited By ~ 37

Author(s):

Tom Woo ◽

Elzbieta Folga ◽

Tom Ziegler

Keyword(s):

Oxidation State ◽

Density Functional ◽

Functional Study ◽

High Oxidation State ◽

Density Functional Study ◽

High Oxidation ◽

Carbyne Complexes ◽

And Tungsten

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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 ◽

Cited By ~ 2

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 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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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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Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽

10.1039/d1ra01095f ◽

2021 ◽

Vol 11 (30) ◽

pp. 18371-18380

Author(s):

Erik Bhekti Yutomo ◽

Fatimah Arofiati Noor ◽

Toto Winata

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Electronic And Magnetic Properties ◽

Doped Graphene ◽

Dopant Atoms ◽

Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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