Substantial Role of Charge Transfer on Diffusion Mechanism of Interstitial Elements in Α-Titanium: A First-Principles Study

2020 ◽  
Author(s):  
Kazuki Shitara ◽  
Masato Yoshiya ◽  
Junko Umeda ◽  
Katsuyoshi Kondoh
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Diffusion Mechanism ◽  
Substantial Role ◽  
First Principles Study ◽  
Interstitial Elements

Substantial role of charge transfer on the diffusion mechanism of interstitial elements in α-titanium: A First-principles study

2021 ◽  
Vol 203 ◽  
pp. 114065
Author(s):  
Kazuki Shitara ◽  
Masato Yoshiya ◽  
Junko Umeda ◽  
Katsuyoshi Kondoh
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Diffusion Mechanism ◽  
Substantial Role ◽  
First Principles Study ◽  
Interstitial Elements

On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites:  Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study

2006 ◽  
Vol 110 (43) ◽  
pp. 21651-21661 ◽  
Author(s):  
Eleonora Spanó ◽  
Gloria Tabacchi ◽  
Aldo Gamba ◽  
Ettore Fois
Keyword(s):  
Lewis Acid ◽  
First Principles ◽  
First Principles Study

Role of heteroatoms in the adsorption of thiazole on Cu (1 1 1) surface: First principles study

2019 ◽  
Vol 148 ◽  
pp. 171-177 ◽  
Author(s):  
Junwei Mao ◽  
Xiaohong He ◽  
Yongming Tang
Keyword(s):  
First Principles ◽  
First Principles Study

First-Principles Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission

2013 ◽  
Vol 4 (17) ◽  
pp. 2906-2913 ◽  
Author(s):  
Jiangchao Chen ◽  
Andrew Schmitz ◽  
Talgat Inerbaev ◽  
Qingguo Meng ◽  
Svetlana Kilina ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Charge Transfer ◽  
Energy Dissipation ◽  
First Principles ◽  
Transfer Energy ◽  
Silicon Quantum Dots ◽  
Time Resolved ◽  
First Principles Study ◽  
Charge Transfer Energy ◽  
Doped Silicon

Improving the charge transfer performance of Si nanomaterial through C surface modification: A first-principles study

2019 ◽  
Vol 19 (7) ◽  
pp. 817-821 ◽  
Author(s):  
Yingying Yang ◽  
Xiaowan Xue ◽  
Yuan Qin ◽  
Hao Huang ◽  
Xudong Wang ◽  
...  
Keyword(s):  
Surface Modification ◽  
Charge Transfer ◽  
First Principles ◽  
Transfer Performance ◽  
First Principles Study

scholarly journals First principles study of reactions in alucone growth: the role of the organic precursor

2020 ◽  
Vol 49 (25) ◽  
pp. 8710-8721
Author(s):  
Arbresha Muriqi ◽  
Michael Nolan
Keyword(s):  
Thin Films ◽  
Molecular Mechanism ◽  
First Principles ◽  
Organic Precursor ◽  
First Principles Study ◽  
Inorganic Thin Films ◽  
Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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