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 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 2D Materials for Environment, Energy, and Biomedical Applications

2021 ◽  
Vol 2 (10) ◽  
pp. 977-984
Author(s):  
Divya Chauhan ◽  
Mohammad Ashfaq ◽  
Neetu Talreja ◽  
Ramalinga Viswanathan Managalraja
Keyword(s):  
Electronic Structure ◽  
Biomedical Applications ◽  
Short Communication ◽  
Biomedical Application ◽  
2D Materials ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Energy Environment ◽  
Physical And Chemical ◽  
And Chemical Properties

Recently 2D materials are booming in the field of energy, environment, and biomedical application. Incorporation of metal/non-metal within 2D materials significantly influences the physical and chemical properties, making them intriguing materials for various applications. The advancement of 2D material requires strategic modification by manipulating the electronic structure, which remains a challenge. Herein, we describe 2D materials for the environment, energy, and biomedical application. A predominant aim of this short communication is to summarize the literature on the advanced environment, energy, and biomedical application (especially COVID-19).

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.

scholarly journals Physical and chemical properties of Cu(i) compounds with O and/or H

2017 ◽  
Vol 46 (2) ◽  
pp. 529-538 ◽  
Author(s):  
Yunguo Li ◽  
Pavel A. Korzhavyi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Density Functional ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Functional Theory ◽  
Physical And Chemical ◽  
And Chemical Properties

The electronic structure and chemical bonding of Cu(i) compounds with O and/or H are investigated using ab initio calculations based on density functional theory.

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.

Statistical criteria of stellar population types

1966 ◽  
Vol 24 ◽  
pp. 101-110
Author(s):  
W. Iwanowska
Keyword(s):  
Stellar Population ◽  
Chemical Properties ◽  
Spectrophotometric Study ◽  
Physical And Chemical Properties ◽  
Population Type ◽  
The Galaxy ◽  
Distribution Parameters ◽  
Physical And Chemical ◽  
Statistical Criteria ◽  
And Chemical Properties

In connection with the spectrophotometric study of population-type characteristics of various kinds of stars, a statistical analysis of kinematical and distribution parameters of the same stars is performed at the Toruń Observatory. This has a twofold purpose: first, to provide a practical guide in selecting stars for observing programmes, second, to contribute to the understanding of relations existing between the physical and chemical properties of stars and their kinematics and distribution in the Galaxy.

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