Density Functional Study on the Mechanism of the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide

David Balcells; Feliu Maseras; Agustí Lledós

doi:10.1021/jo034052t

Density Functional Study on the Mechanism of the Vanadium-Catalyzed Oxidation of Sulfides by Hydrogen Peroxide

The Journal of Organic Chemistry ◽

10.1021/jo034052t ◽

2003 ◽

Vol 68 (11) ◽

pp. 4265-4274 ◽

Cited By ~ 35

Author(s):

David Balcells ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Hydrogen Peroxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Oxidation Of Sulfides ◽

Catalyzed Oxidation

Download Full-text

How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/jacs.8b10281 ◽

2018 ◽

Vol 141 (2) ◽

pp. 901-910 ◽

Cited By ~ 9

Author(s):

Fang Wang ◽

Chungu Xia ◽

Sam P. de Visser ◽

Yong Wang

Keyword(s):

Hydrogen Peroxide ◽

Oxidation State ◽

Density Functional ◽

Direct Synthesis ◽

Functional Study ◽

Density Functional Study

Download Full-text

A Comparative Density Functional Study of Hydrogen Peroxide Adsorption and Activation on the Graphene Surface Doped with N, B, S, Pd, Pt, Au, Ag, and Cu Atoms

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b06131 ◽

2016 ◽

Vol 120 (36) ◽

pp. 20149-20157 ◽

Cited By ~ 28

Author(s):

Derya Düzenli

Keyword(s):

Hydrogen Peroxide ◽

Density Functional ◽

Functional Study ◽

Graphene Surface ◽

Density Functional Study

Download Full-text

Adsorption and dissociation of hydrogen peroxide on small PdxM3−x(M = Pt, Cu;x = 1−3) clusters: a hybrid density functional study

Molecular Physics ◽

10.1080/00268976.2011.592862 ◽

2011 ◽

Vol 109 (14) ◽

pp. 1797-1804 ◽

Cited By ~ 1

Author(s):

Masoud Nahali ◽

Fereydoon Gobal ◽

Ramezan Arab

Keyword(s):

Hydrogen Peroxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional ◽

Adsorption And Dissociation

Download Full-text

Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx)-Catalyzed Hydrogen Peroxide Reduction by Two Glutathione Molecules: A Density Functional Study†

Biochemistry ◽

10.1021/bi050815q ◽

2005 ◽

Vol 44 (35) ◽

pp. 11864-11871 ◽

Cited By ~ 63

Author(s):

Rajeev Prabhakar ◽

Thom Vreven ◽

Keiji Morokuma ◽

Djamaladdin G. Musaev

Keyword(s):

Hydrogen Peroxide ◽

Glutathione Peroxidase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Peroxide Reduction ◽

Hydrogen Peroxide Reduction

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text