Structure and Redox Properties of 5-Amino-3-nitro-1H-1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study

2015 ◽  
Vol 119 (29) ◽  
pp. 8139-8145 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Silica Surface ◽  
Computational Study ◽  
Redox Properties

Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study

2015 ◽  
Vol 36 (14) ◽  
pp. 1029-1035 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Olexandr Isayev ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
...  
Keyword(s):  
Silica Surface ◽  
Computational Study ◽  
Oxidation Properties ◽  
Reduction And Oxidation

Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features

2017 ◽  
Vol 19 (11) ◽  
pp. 7793-7806 ◽  
Author(s):  
Marta Corno ◽  
Massimo Delle Piane ◽  
Patrick Choquet ◽  
Piero Ugliengo
Keyword(s):  
Amorphous Silica ◽  
Silica Surface ◽  
Computational Study ◽  
Antimicrobial Properties ◽  
Surface Features ◽  
Silica Surfaces

The structural and IR features of amorphous silica surfaces, functionalized by ortho-benzoquinone groups, were computed to obtain a deeper knowledge of multifunctional coatings with antimicrobial properties.

A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones

2019 ◽  
Vol 25 (6) ◽  
Author(s):  
João T. S. Coimbra ◽  
Natércia F. Brás ◽  
Pedro A. Fernandes ◽  
Maria Rangel ◽  
Maria J. Ramos
Keyword(s):  
Computational Study ◽  
Iron Complexes ◽  
Redox Properties ◽  
Binding Affinities

Uptake and hydration of sulfur dioxide on dry and wet hydroxylated silica surface: a computational study

2021 ◽  
Author(s):  
Ivan Gladich ◽  
Chen Lin ◽  
Alessandro Sinopoli ◽  
Joseph S. Francisco
Keyword(s):  
Molecular Dynamics ◽  
Sulfur Dioxide ◽  
Silica Surface ◽  
Computational Study ◽  
First Principle

We present a first-principle molecular dynamics study on the uptake and hydration of sulfur dioxide on the dry and wet fully hydroxylated surfaces of (0001) alpha-quartz, which are a proxy...

Substituent effects on the redox properties and structure of substituted triphenylamines. An experimental and computational study

Tetrahedron ◽  
2009 ◽  
Vol 65 (12) ◽  
pp. 2408-2414 ◽  
Author(s):  
Xin Wu ◽  
Anthony P. Davis ◽  
Peter C. Lambert ◽  
L. Kraig Steffen ◽  
Ozan Toy ◽  
...  
Keyword(s):  
Computational Study ◽  
Substituent Effects ◽  
Redox Properties

Incorporation of Multi Wall Carbon Nanotubes into Glass-Surfaces via Laser-Treatment

2003 ◽  
Vol 772 ◽  
Author(s):  
T. Seeger ◽  
G. de la Fuente ◽  
W.K. Maser ◽  
A.M. Benito ◽  
A. Righi ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Continuous Wave ◽  
Silica Surface ◽  
Multi Wall Carbon Nanotubes ◽  
Composite Formation ◽  
Multi Walled Carbon Nanotubes ◽  
Glass Surfaces ◽  
Walled Carbon Nanotubes ◽  
First Time ◽  
Scanning Electron

AbstractCarbon nanotubes (CNT) are interesting candidates for the reinforcement in robust composites and for conducting fillers in polymers due to their fascinating electronic and mechanical properties. For the first time, we report the incorporation of multi walled carbon nanotubes (MWNTs) into silica-glass surfaces by means of partial surface-melting caused by a continuous wave Nd:YAG laser. MWNTs were detected being well incorporated in the silica-surface. The composites are characterized using scanning electron microscopy (SEM) and Raman-spectroscopy. A model for the composite-formation is proposed based on heatabsorption by MWNTs and a partial melting of the silica-surface.

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