Insights into the Structure and Reactivity of Acylperoxo Complexes in the Kochi−Jacobsen−Katsuki Catalytic System. A Density Functional Study

Ilja V. Khavrutskii; Djamaladdin G. Musaev; Keiji Morokuma

doi:10.1021/ja0343656

Insights into the Structure and Reactivity of Acylperoxo Complexes in the Kochi−Jacobsen−Katsuki Catalytic System. A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja0343656 ◽

2003 ◽

Vol 125 (45) ◽

pp. 13879-13889 ◽

Cited By ~ 16

Author(s):

Ilja V. Khavrutskii ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Catalytic System ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

System A

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Effect of Solvent Polarity on the Initiation and the Propagation of Ethylene Polymerization with Constrained Geometry Catalyst/MAO Catalytic System: A Density Functional Study with the Conductor-Like Screening Model

Macromolecules ◽

10.1021/ma0481961 ◽

2005 ◽

Vol 38 (4) ◽

pp. 1402-1409 ◽

Cited By ~ 16

Author(s):

Sung Hoon Yang ◽

June Huh ◽

Won Ho Jo

Keyword(s):

Catalytic System ◽

Ethylene Polymerization ◽

Density Functional ◽

Solvent Polarity ◽

Functional Study ◽

Density Functional Study ◽

Effect Of Solvent ◽

Screening Model ◽

System A ◽

Constrained Geometry

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Local-symmetry distortion, optical properties, and plasmonic states of monoclinic Hf0.5Zr0.5O2 system: a density-functional study

Materials Research Express ◽

10.1088/2053-1591/aad88c ◽

2018 ◽

Vol 5 (9) ◽

pp. 096303 ◽

Cited By ~ 2

Author(s):

Shibghatullah Muhammady ◽

Yudhi Kurniawan ◽

Suryana ◽

Yudi Darma

Keyword(s):

Optical Properties ◽

Density Functional ◽

Local Symmetry ◽

Functional Study ◽

Density Functional Study ◽

System A

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Composition dependence in mechanical properties of zinc-blende compounds associated with the CdxZn1–xSyTe1–y system: a density functional study

Bulletin of Materials Science ◽

10.1007/s12034-021-02372-y ◽

2021 ◽

Vol 44 (2) ◽

Author(s):

Sayantika Chanda ◽

Manish Debbarma ◽

Debankita Ghosh ◽

Bimal Debnath ◽

Surya Chattopadhyaya

Keyword(s):

Mechanical Properties ◽

Density Functional ◽

Composition Dependence ◽

Functional Study ◽

Density Functional Study ◽

System A ◽

Zinc Blende

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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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