scholarly journals One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods

2018 ◽  
Vol 9 (10) ◽  
pp. 2568-2573 ◽  
Author(s):  
Marcos Rellán-Piñeiro ◽  
Núria López
Keyword(s):  
Oxygen Vacancy ◽  
Theoretical Methods ◽  
Charge States

scholarly journals Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4139
Author(s):  
Barbora Vénosová ◽  
Ingrid Jelemenská ◽  
Jozef Kožíšek ◽  
Peter Rapta ◽  
Michal Zalibera ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Oxidation State ◽  
Central Atom ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Theoretical Methods ◽  
Ni Oxidation ◽  
Shed Light

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO2. In the first complex 1[NiIIL]0, the octaazamacrocyclic ligand is grossly unsaturated (π-conjugated), while in the second 1[NiIILH]2+ one, the macrocycle is saturated with hydrogens. One and two-electron reductions are described using Mulliken population analysis, quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including the characterization of the Ni-CCO2 bond and the oxidation state of the central Ni atom. It was found that in the [NiLH] complex, the central atom is reduced to Ni0 and/or NiI and is thus able to bind CO2 via a single σ bond. In addition, the two-electron reduced 3[NiL]2− species also shows an affinity forwards CO2.

Mathematical methods for the characterization of ultrasound in anisotropic materials

2000 ◽  
Vol 78 (9) ◽  
pp. 803-821 ◽  
Author(s):  
B O'Neill ◽  
R Gr. Maev
Keyword(s):  
Wave Propagation ◽  
Acoustic Waves ◽  
Asymptotic Theory ◽  
Anisotropic Materials ◽  
Bulk Wave ◽  
Mathematical Methods ◽  
Theoretical Methods ◽  
The Past ◽  
Fundamental Equations

Although the fundamental equations for the propagation of elastic and acoustic waves in anisotropic materials have not changed in more than a 100 years, the last few decades have seen a surge in interest in the topic. Much of this interest stems from the growing need for characterization of an increasing number of exotic materials. The intent of this paper is to review, for the benefit of beginning researchers in acoustics and ultrasonics, the fundamental phenomena related to elastic wave propagation in anisotropic media. We also present the most common and interesting theoretical methods developed over the past 20 years to model bulk wave propagation in such media. The methods discussed include plane wave superpositions, ray asymptotic theory, paraxial beams, and Green's functions. More peripheral issues, including anisotropic effects combined with various other exotic effects, are dealt with in the bibliography. PACS No.: 43.90

Characterization of the photophysics of a mixed system of red disperse dyes using experimental and theoretical methods

2021 ◽  
Vol 184 ◽  
pp. 108745
Author(s):  
Bo Hyung Kim ◽  
Evgeny Danilov ◽  
Seog Joon Yoon ◽  
Ahmed El-Shafei ◽  
Harold Freeman
Keyword(s):  
Mixed System ◽  
Disperse Dyes ◽  
Theoretical Methods

The Application of 57FE Mössbauer Spectroscopy to the Characterization of Nuclear Waste Forms

1981 ◽  
Vol 6 ◽  
Author(s):  
Paul G. Huray ◽  
M. T. Spaar ◽  
S. E. Nave ◽  
J. M. Legan ◽  
L. A. Boatner ◽  
...  
Keyword(s):  
Nuclear Waste ◽  
Chemical Properties ◽  
Electronic Charge ◽  
Chemical Information ◽  
Waste Forms ◽  
Charge States ◽  
Physical And Chemical ◽  
Nuclear Waste Forms

The electronic charge states and site symmetries of the radioactive ions incorporated in nuclear waste forms are of considerable importance in determining the physical and chemical properties of these materials. An in situ characterization of these ions is, unfortunately, often difficult – especially when a mixture of charge states and local crystal symmetries exist. The application of Mbssbauer spectroscopy represents a powerful technique for obtaining solid state chemical information.

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