First principle quantum calculation of the hydroxylation of 2-member ring defect on the amorphous silica surfaces

2013 ◽  
Vol 19 (3) ◽  
pp. 752-755 ◽  
Author(s):  
Min Chan Kim
Keyword(s):  
Amorphous Silica ◽  
First Principle ◽  
Quantum Calculation ◽  
Silica Surfaces

Complex Formation and Dissociation Dynamics on Amorphous Silica Surfaces

2021 ◽  
Author(s):  
Steven A. Yamada ◽  
Samantha T. Hung ◽  
Jae Yoon Shin ◽  
Michael D. Fayer
Keyword(s):  
Complex Formation ◽  
Amorphous Silica ◽  
Silica Surfaces ◽  
Dissociation Dynamics

scholarly journals A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces

2020 ◽  
Vol 22 (16) ◽  
pp. 8353-8363 ◽  
Author(s):  
Stefano Pantaleone ◽  
Clara Salvini ◽  
Lorenzo Zamirri ◽  
Matteo Signorile ◽  
Francesca Bonino ◽  
...  
Keyword(s):  
Amorphous Silica ◽  
Quantum Mechanical ◽  
Silica Surfaces ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Rna Bases

Towards life: production of HCN, the key molecule for DNA/RNA bases, from formamide decomposition catalysed by amorphous silica.

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.

scholarly journals Structure and dynamics of amorphous silica surfaces

2001 ◽  
Vol 114 (17) ◽  
pp. 7602-7614 ◽  
Author(s):  
Alexandra Roder ◽  
Walter Kob ◽  
Kurt Binder
Keyword(s):  
Amorphous Silica ◽  
Silica Surfaces ◽  
Structure And Dynamics

scholarly journals Water adsorption on amorphous silica surfaces: a Car–Parrinello simulation study

2005 ◽  
Vol 17 (26) ◽  
pp. 4005-4013 ◽  
Author(s):  
Claus Mischler ◽  
Jürgen Horbach ◽  
Walter Kob ◽  
Kurt Binder
Keyword(s):  
Simulation Study ◽  
Amorphous Silica ◽  
Water Adsorption ◽  
Silica Surfaces
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