A Density Functional Theory Study of the Mechanism of Free Radical Generation in the System Vanadate/PCA/H2O2

Rustam Z. Khaliullin; Alexis T. Bell; Martin Head-Gordon

doi:10.1021/jp058162a

A Density Functional Theory Study of the Mechanism of Free Radical Generation in the System Vanadate/PCA/H2O2

The Journal of Physical Chemistry B ◽

10.1021/jp058162a ◽

2005 ◽

Vol 109 (38) ◽

pp. 17984-17992 ◽

Cited By ~ 66

Author(s):

Rustam Z. Khaliullin ◽

Alexis T. Bell ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Free Radical ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Free Radical Generation ◽

Radical Generation

Download Full-text

A Density Functional Theory Study of Secondary Reactions in n -Butyl Acrylate Free Radical Polymerization

Macromolecular Theory and Simulations ◽

10.1002/mats.201200079 ◽

2013 ◽

Vol 22 (2) ◽

pp. 127-135 ◽

Cited By ~ 33

Author(s):

Danilo Cuccato ◽

Evangelos Mavroudakis ◽

Marco Dossi ◽

Davide Moscatelli

Keyword(s):

Density Functional Theory ◽

Free Radical ◽

Radical Polymerization ◽

Butyl Acrylate ◽

Density Functional ◽

Free Radical Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Secondary Reactions

Download Full-text

A Density Functional Theory Study of Poly (vinyl chloride) (PVC) Free Radical Polymerization

Macromolecular Symposia ◽

10.1002/masy.201000057 ◽

2011 ◽

Vol 302 (1) ◽

pp. 100-109 ◽

Cited By ~ 12

Author(s):

Danilo Cuccato ◽

Marco Dossi ◽

Davide Moscatelli ◽

Giuseppe Storti

Keyword(s):

Density Functional Theory ◽

Free Radical ◽

Radical Polymerization ◽

Vinyl Chloride ◽

Density Functional ◽

Free Radical Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Poly Vinyl Chloride

Download Full-text

Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship

Macromolecules ◽

10.1021/ma071106i ◽

2007 ◽

Vol 40 (26) ◽

pp. 9590-9602 ◽

Cited By ~ 28

Author(s):

I. Deǧirmenci ◽

D. Avcı ◽

V. Aviyente ◽

K. Van Cauter ◽

V. Van Speybroeck ◽

...

Keyword(s):

Density Functional Theory ◽

Free Radical ◽

Radical Polymerization ◽

Density Functional ◽

Free Radical Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure Reactivity Relationship

Download Full-text

A density functional theory study of the free‐radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities

International Journal of Quantum Chemistry ◽

10.1002/qua.25911 ◽

2019 ◽

Vol 119 (13) ◽

pp. e25911

Author(s):

Rafael Ramis ◽

Rodrigo Casasnovas ◽

Laura Mariño ◽

Juan Frau ◽

Miquel Adrover ◽

...

Keyword(s):

Density Functional Theory ◽

Free Radical ◽

Carbonyl Compound ◽

Density Functional ◽

Radical Scavenging Activity ◽

Radical Scavenging ◽

Free Radical Scavenging ◽

Scavenging Activity ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

Download Full-text

Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

Download Full-text

Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

Download Full-text

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

Download Full-text