Origin of variation in polymerization activity for Ziegler–Natta catalyst with chloride and alkoxy ligands: a density functional study

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(03)00049-4 ◽

2003 ◽

Vol 671 (1-2) ◽

pp. 101-112 ◽

Author(s):

Sumit Bhaduri ◽

Sami Mukhopadhyay ◽

Sudhir A Kulkarni

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler–Natta catalyst

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.11.042 ◽

2004 ◽

Vol 673 (1-3) ◽

pp. 65-77 ◽

Author(s):

Sami Mukhopadhyay ◽

Sudhir A. Kulkarni ◽

Sumit Bhaduri

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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Role of titanium oxidation states in polymerization activity of Ziegler–Natta catalyst: A density functional study

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2006.02.019 ◽

2006 ◽

Vol 691 (12) ◽

pp. 2810-2820 ◽

Author(s):

Sumit Bhaduri ◽

Sami Mukhopadhyay ◽

Sudhir A. Kulkarni

Keyword(s):

Density Functional ◽

Oxidation States ◽

Functional Study ◽

Density Functional Study ◽

Titanium Oxidation ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler–Natta catalyst: A density functional study

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2007.05.017 ◽

2007 ◽

Vol 692 (21) ◽

pp. 4639-4646 ◽

Author(s):

Jin Woo Lee ◽

Won Ho Jo

Keyword(s):

Theoretical Investigation ◽

Isotactic Polypropylene ◽

Active Site ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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Density functional study on the role of electron donors in propylene polymerization using Ziegler–Natta catalyst

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2004.12.002 ◽

2005 ◽

Vol 690 (5) ◽

pp. 1356-1365 ◽

Author(s):

Sami Mukhopadhyay ◽

Sudhir A. Kulkarni ◽

Sumit Bhaduri

Keyword(s):

Density Functional ◽

Electron Donors ◽

Propylene Polymerization ◽

Functional Study ◽

Density Functional Study ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

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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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