scholarly journals Synthesis and electronic structure studies of a Cr-imido redox series

2020 ◽  
Vol 56 (21) ◽  
pp. 3163-3166 ◽  
Author(s):  
Yuyang Dong ◽  
Ryan M. Clarke ◽  
Shao-Liang Zheng ◽  
Theodore A. Betley
Keyword(s):  
Electronic Structure ◽  
Weak Field ◽  
Oxidation States ◽  
Imido Complexes

We report a family of dipyrrinato Cr imido complexes in oxidation states ranging from CrIII to CrV showcasing the influence of the weak-field dipyrrin on the electronic structure and coordination geometries of the Cr imides.

Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of the Siamese-Twin Porphyrin’s Dicopper Complex in Different Oxidation States

2013 ◽  
Vol 135 (37) ◽  
pp. 13892-13899 ◽  
Author(s):  
Lina K. Blusch ◽  
Kathryn E. Craigo ◽  
Vlad Martin-Diaconescu ◽  
Ashley B. McQuarters ◽  
Eckhard Bill ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxidation States ◽  
Siamese Twin ◽  
Expanded Porphyrin

Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study

2016 ◽  
Vol 18 (2) ◽  
pp. 857-865 ◽  
Author(s):  
Paul H. Joo ◽  
Maziar Behtash ◽  
Kesong Yang
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Relative Stability ◽  
Chemical Potential ◽  
Oxidation States ◽  
Functional Study ◽  
Hybrid Functional ◽  
Energetic Stability

Hybrid functional calculations (HSE) well predict the relative stability of Bi-doped NaTaO3 as a function of Na chemical potential.

scholarly journals Oxidation States of Binary Oxides from Data Analytics of the Electronic Structure

2018 ◽  
Author(s):  
Sergei Posysaev ◽  
Olga Miroshnichenko ◽  
Matti Alatalo ◽  
Duy Le ◽  
Talat S. Rahman
Keyword(s):  
Machine Learning ◽  
Electronic Structure ◽  
Linear Regression ◽  
Data Analytics ◽  
Learning Algorithm ◽  
Mixed Valence ◽  
Oxidation States ◽  
Machine Learning Algorithm ◽  
Binary Oxides ◽  
Mixed Valence Compounds

<p>A connection between the oxidation state (OS) and Bader charge has been missing so far. To our knowledge, all previous work tried to connect OS with Bader charges only with few compounds. The aim of this work was to find a dependency between OS and Bader charge, using <a>a large number of compounds from an open database</a>. We show that a <a>correlation indeed exists between OSs and Bader charges</a> using the simplest machine learning algorithm, linear regression. The applicability of determining OS by Bader charges in mixed-valence compounds and surfaces is considered.</p>

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