scholarly journals Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M = Cu, Ag, Au, and n = 2–20) by DFT Calculations

ACS Omega ◽  
2021 ◽  
Author(s):  
Nguyen Thi Mai ◽  
Ngo Thi Lan ◽  
Ngo Tuan Cuong ◽  
Nguyen Minh Tam ◽  
Son Tung Ngo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Magnetic Moment ◽  
Systematic Investigation ◽  
Structure Stability ◽  
Spin Magnetic Moment

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

Determination of possible configurations for Li0.5CoO2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)

2018 ◽  
Vol 20 (41) ◽  
pp. 26405-26413 ◽  
Author(s):  
Woo Gyu Han ◽  
Woon Bae Park ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Kee-Sun Sohn
Keyword(s):  
Genetic Algorithm ◽  
Dft Calculations ◽  
Redox Potential ◽  
Band Gap ◽  
Magnetic Moment ◽  
Band Gap Energy ◽  
Li Ion Battery ◽  
Gap Energy ◽  
Li Ion

A plausible configuration for Li0.5CoO2 was pinpointed using NSGA-III-assisted DFT calculations involving redox potential, band gap energy and magnetic moment.

Systematic investigation on structure stability and oxygen permeability of Sr-doped BaCo0.7Fe0.2Nb0.1O3−δ ceramic membranes

2010 ◽  
Vol 362 (1-2) ◽  
pp. 460-470 ◽  
Author(s):  
Yuan Li ◽  
Hailei Zhao ◽  
Nansheng Xu ◽  
Yongna Shen ◽  
Xionggang Lu ◽  
...  
Keyword(s):  
Oxygen Permeability ◽  
Ceramic Membranes ◽  
Systematic Investigation ◽  
Structure Stability
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