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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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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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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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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Allylic Alcohol Epoxidation by Methyltrioxorhenium: A Density Functional Study on the Mechanism and the Role of Hydrogen Bonding

Journal of the American Chemical Society ◽

10.1021/ja003868y ◽

2001 ◽

Vol 123 (10) ◽

pp. 2365-2376 ◽

Author(s):

Cristiana Di Valentin ◽

Remo Gandolfi ◽

Philip Gisdakis ◽

Notker Rösch

Keyword(s):

Hydrogen Bonding ◽

Density Functional ◽

Allylic Alcohol ◽

Functional Study ◽

Density Functional Study

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The role of glutathione in cadmium ion detoxification: Coordination modes and binding properties – A density functional study

Journal of Inorganic Biochemistry ◽

10.1016/j.jinorgbio.2008.09.002 ◽

2009 ◽

Vol 103 (1) ◽

pp. 50-57 ◽

Author(s):

M BELCASTRO ◽

T MARINO ◽

N RUSSO ◽

M TOSCANO

Keyword(s):

Density Functional ◽

Functional Study ◽

Cadmium Ion ◽

Binding Properties ◽

Density Functional Study ◽

Coordination Modes

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Role of Solvation in the Reduction of the Uranyl Dication by Water: A Density Functional Study

Inorganic Chemistry ◽

10.1021/ic035450h ◽

2004 ◽

Vol 43 (13) ◽

pp. 4080-4090 ◽

Author(s):

Lyudmila V. Moskaleva ◽

Sven Krüger ◽

Andreas Spörl ◽

Notker Rösch

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Role of Ligand Bending in the Photodissociation of O2vs CO-heme: A Time-Dependent Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja037373v ◽

2003 ◽

Vol 125 (51) ◽

pp. 15710-15711 ◽

Author(s):

Filippo De Angelis ◽

Roberto Car ◽

Thomas G. Spiro

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study

The Journal of Physical Chemistry C ◽

10.1021/jp906643h ◽

2009 ◽

Vol 113 (46) ◽

pp. 19973-19980 ◽

Author(s):

Antonio M. Márquez ◽

José J. Plata ◽

Javier Fdez. Sanz

Keyword(s):

Density Functional ◽

Surface Oxidation ◽

Functional Study ◽

Oxidation Degree ◽

Density Functional Study

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Density functional study on the effect of aromatic rings flanked by bithiophene of novel electron donors in small-molecule organic solar cells

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2016.01.062 ◽

2016 ◽

Vol 175 ◽

pp. 13-21 ◽

Author(s):

Lvyong Zhang ◽

Wei Shen ◽

Rongxing He ◽

Xiaoqin Tang ◽

Yuehong Yang ◽

...

Keyword(s):

Solar Cells ◽

Small Molecule ◽

Organic Solar Cells ◽

Density Functional ◽

Electron Donors ◽

Functional Study ◽

Aromatic Rings ◽

Density Functional Study

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