First principles study of the Mn-doping effect on the physical and chemical properties of mullite-family Al2SiO5

2017 ◽  
Vol 19 (36) ◽  
pp. 24991-25001 ◽  
Author(s):  
Qingbo Wang ◽  
Chaoping Liang ◽  
Yongping Zheng ◽  
Nickolas Ashburn ◽  
Young Jun Oh ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Chemical Properties ◽  
Cost Effective ◽  
Industrial Applications ◽  
Physical And Chemical Properties ◽  
Common Strategy ◽  
Earth Abundant ◽  
Physical And Chemical ◽  
And Chemical Properties

Transition metal (TM) modification is a common strategy for converting an earth-abundant mineral into a cost-effective catalyst for industrial applications.

scholarly journals An emerging Janus MoSeTe material for potential applications in optoelectronic devices

2019 ◽  
Vol 7 (39) ◽  
pp. 12312-12320 ◽  
Author(s):  
Xiaoyong Yang ◽  
Deobrat Singh ◽  
Zhitong Xu ◽  
Ziwei Wang ◽  
Rajeev Ahuja
Keyword(s):  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Chemical Properties ◽  
Detailed Comparison ◽  
Physical And Chemical Properties ◽  
First Principles Calculations ◽  
Potential Applications ◽  
Metal Dichalcogenides ◽  
Physical And Chemical ◽  
And Chemical Properties

Motivated by the extraordinary physical and chemical properties of Janus transition-metal dichalcogenides (TMDs) due to the change of the crystal field originating from their asymmetry structures, the electronic and optical properties of the MoSeTe monolayer in 2H and 1T phases are systematically studied by first-principles calculations, and a detailed comparison with the parental MoSe2 and MoTe2 monolayer is made.

scholarly journals Influence of Dislocations in Transition Metal Oxides on Selected Physical and Chemical Properties

Crystals ◽  
2018 ◽  
Vol 8 (6) ◽  
pp. 241 ◽  
Author(s):  
Kristof Szot ◽  
Christian Rodenbücher ◽  
Gustav Bihlmayer ◽  
Wolfgang Speier ◽  
Ryo Ishikawa ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Physical And Chemical ◽  
And Chemical Properties

scholarly journals Singular analysis and coupled cluster theory

2015 ◽  
Vol 17 (47) ◽  
pp. 31530-31541 ◽  
Author(s):  
Heinz-Jürgen Flad ◽  
Gohar Harutyunyan ◽  
Bert-Wolfgang Schulze
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Chemical Properties ◽  
Coupled Cluster ◽  
Physical And Chemical Properties ◽  
Coupled Cluster Theory ◽  
Primary Motivation ◽  
Singular Analysis ◽  
Physical And Chemical ◽  
And Chemical Properties

The primary motivation for systematic bases in first principles electronic structure simulations is to derive physical and chemical properties of molecules and solids with predetermined accuracy. This requires, however, a detailed asymptotic analysis of singularities.

scholarly journals Cyclodextrins: Structural, Chemical, and Physical Properties, and Applications

2021 ◽  
Vol 3 (1) ◽  
pp. 1-31
Author(s):  
Benjamin Gabriel Poulson ◽  
Qana A. Alsulami ◽  
Abeer Sharfalddin ◽  
Emam. F. El Agammy ◽  
Fouzi Mouffouk ◽  
...  
Keyword(s):  
Organic Compounds ◽  
Chemical Properties ◽  
Aqueous Solubility ◽  
Industrial Applications ◽  
Physical And Chemical Properties ◽  
To Come ◽  
Novel Applications ◽  
Physical And Chemical ◽  
And Chemical Properties

Due to their unique structural, physical and chemical properties, cyclodextrins and their derivatives have been of great interest to scientists and researchers in both academia and industry for over a century. Many of the industrial applications of cyclodextrins have arisen from their ability to encapsulate, either partially or fully, other molecules, especially organic compounds. Cyclodextrins are non-toxic oligopolymers of glucose that help to increase the solubility of organic compounds with poor aqueous solubility, can mask odors from foul-smelling compounds, and have been widely studied in the area of drug delivery. In this review, we explore the structural and chemical properties of cyclodextrins that give rise to this encapsulation (i.e., the formation of inclusion complexes) ability. This review is unique from others written on this subject because it provides powerful insights into factors that affect cyclodextrin encapsulation. It also examines these insights in great detail. Later, we provide an overview of some industrial applications of cyclodextrins, while emphasizing the role of encapsulation in these applications. We strongly believe that cyclodextrins will continue to garner interest from scientists for many years to come, and that novel applications of cyclodextrins have yet to be discovered.

Tailoring the physical and chemical properties of Sn1−xCoxO2 nanoparticles: an experimental and theoretical approach

2020 ◽  
Vol 22 (6) ◽  
pp. 3702-3714 ◽  
Author(s):  
F. F. H. Aragón ◽  
L. Villegas-Lelovsky ◽  
L. Cabral ◽  
M. P. Lima ◽  
J. C. R. Aquino ◽  
...  
Keyword(s):  
First Principles ◽  
Diluted Magnetic Semiconductors ◽  
Magnetic Semiconductors ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Cobalt Doping ◽  
Nanoparticle System ◽  
Diluted Magnetic ◽  
Physical And Chemical ◽  
And Chemical Properties

In this work, we present a coupled experimental and theoretical first-principles investigation on one of the more promising oxide-diluted magnetic semiconductors, the Sn1−xCoxO2 nanoparticle system, in order to see the effect of cobalt doping on the physical and chemical properties.

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation

2017 ◽  
Vol 19 (23) ◽  
pp. 15484-15502 ◽  
Author(s):  
Anderson S. Chaves ◽  
Maurício J. Piotrowski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Transition Metal Clusters ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

Subnanometric transition-metal (TM) clusters have attracted great attention due to their unexpected physical and chemical properties, leastwise compared to their bulk counterparts.

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