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 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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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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A density functional study of chiral phosphoric acid-catalyzed direct arylation of trifluoromethyl ketone and diarylation of methyl ketone: reaction mechanism and the important role of the CF3 group

Organic & Biomolecular Chemistry ◽

10.1039/c3ob42157k ◽

2014 ◽

Vol 12 (12) ◽

pp. 1908 ◽

Author(s):

Aiping Fu ◽

Wei Meng ◽

Hongliang Li ◽

Jing Nie ◽

Jun-An Ma

Keyword(s):

Reaction Mechanism ◽

Phosphoric Acid ◽

Density Functional ◽

Methyl Ketone ◽

Functional Study ◽

Direct Arylation ◽

Density Functional Study ◽

Chiral Phosphoric Acid ◽

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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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Self-consistent field/density functional study of conformational properties of polymers at interfaces: Role of intramolecular interactions

The Journal of Chemical Physics ◽

10.1063/1.2976339 ◽

2008 ◽

Vol 129 (10) ◽

pp. 104901 ◽

Author(s):

Paweł Bryk ◽

Luis G. MacDowell

Keyword(s):

Density Functional ◽

Intramolecular Interactions ◽

Functional Study ◽

Density Functional Study ◽

Field Density ◽

Consistent Field ◽

Self Consistent ◽

Conformational Properties ◽

Self Consistent Field

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Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes: A Density Functional Study Including Solvent Effects

Journal of the American Chemical Society ◽

10.1021/ja973896p ◽

1998 ◽

Vol 120 (23) ◽

pp. 5733-5740 ◽

Author(s):

Roger Arnaud ◽

Nicolas Bugaud ◽

Valentina Vetere ◽

Vincenzo Barone

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Functional Study ◽

Methyl Radical ◽

Density Functional Study

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Density Functional Study on Activation ofortho-CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6Metallacycle Intermediate with Agostic Interaction

Journal of the American Chemical Society ◽

10.1021/ja9816943 ◽

1998 ◽

Vol 120 (48) ◽

pp. 12692-12693 ◽

Author(s):

Toshiaki Matsubara ◽

Nobuaki Koga ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Density Functional ◽

Aromatic Ketone ◽

Functional Study ◽

Density Functional Study ◽

Agostic Interaction

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