scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

First-Principles Study of Titanium Dioxide: Rutile and Anatase

2000 ◽  
Vol 39 (Part 2, No. 8B) ◽  
pp. L847-L850 ◽  
Author(s):  
Masayoshi Mikami ◽  
Shinichiro Nakamura ◽  
Osamu Kitao ◽  
Hironori Arakawa ◽  
Xavier Gonze
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
First Principles Study

Reactive Ion Etching of NiFe Thin Films from First-Principles Study: A Case Study

2005 ◽  
Vol 44 (2) ◽  
pp. 893-894 ◽  
Author(s):  
Susumu Watanabe ◽  
Wilson A. Diño ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
Hiroyuki Akinaga
Keyword(s):  
Thin Films ◽  
First Principles ◽  
Reactive Ion Etching ◽  
Ion Etching ◽  
First Principles Study

First-Principles Study of Lithium Intercalation and Diffusion in Oxygen-Defective Titanium Dioxide

2018 ◽  
Vol 122 (34) ◽  
pp. 19447-19454 ◽  
Author(s):  
Hsiu-Liang Yeh ◽  
Shih-Hsuan Tai ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Lithium Intercalation ◽  
First Principles Study ◽  
And Diffusion

scholarly journals First-principles study on W-S co-doped anatase titanium dioxide

2012 ◽  
Vol 61 (22) ◽  
pp. 223101
Author(s):  
Wu Guo-Hao ◽  
Zheng Shu-Kai ◽  
Liu Lei ◽  
Jia Chang-Jiang
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
First Principles Study ◽  
Co Doped
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