Synthesis, spectroscopic characterization, density functional, thermal studies, and molecular docking simulation of rare earth element complexes

2021 ◽  
Author(s):  
Yasmin M. Ahmed ◽  
Gehad G. Mohamed
Keyword(s):  
Rare Earth ◽  
Molecular Docking ◽  
Rare Earth Element ◽  
Density Functional ◽  
Earth Element ◽  
Thermal Studies ◽  
Docking Simulation ◽  
Spectroscopic Characterization ◽  
Molecular Docking Simulation

Explanation of structural differences and similarities between the AT2Al10 phases (where A=actinide, lanthanide or rare earth element and T=transition metal)

2019 ◽  
Vol 234 (9) ◽  
pp. 595-603 ◽  
Author(s):  
Gili Yaniv ◽  
David Fuks ◽  
Louisa Meshi
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Rare Earth Element ◽  
Density Functional ◽  
Earth Element ◽  
Structure Study ◽  
Crystallographic Structure ◽  
Total Energies ◽  
Quasi Crystals ◽  
Relationship Of

Abstract In the current work we have studied the crystallographic relationship between the AT2Al10 phases (where A = actinide, lanthanide and rare earth element and T = transition metal). It is known that with this stoichiometry two structure types exist: tetragonal CaCr2Al10 and orthorhombic YbFe2Al10. It was found that both CaCr2Al10 and YbFe2Al10 types are structural derivatives of the ThMn12 type structure (which has more general formula of ATxAl12−x, with x > 2). CaCr2Al10 structure has a group-subgroup relationship with the ThMn12 structure, while the relationship of the YbFe2Al10 to the ThMn12 was proved applying the strong reflection approach, suggested initially for approximants of quasi-crystals. Proposed here relationship between the studied structures explains the small difference in total energies, calculated using Density Functional Theory. Understanding the connection between these phases allows regarding AT2Al10 composition as somewhat extension of the ATxAl12−x compositional range. Due to the unique magnetic properties of the ATxAl12−x phases, tunable as a function of crystallographic structure, study of structural stability and crystallographic relationships of related phases are of outmost importance.

scholarly journals A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

RSC Advances ◽  
2020 ◽  
Vol 10 (51) ◽  
pp. 30961-30974
Author(s):  
Thanh Q. Bui ◽  
Huynh Thi Phuong Loan ◽  
Tran Thi Ai My ◽  
Duong Tuan Quang ◽  
Bui Thi Phuong Thuy ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Density Functional ◽  
Docking Simulation ◽  
Silver Complexes ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Carbene Complexes ◽  
Molecular Docking Simulation ◽  
Simultaneous Inhibition

Simultaneous inhibition of silver–carbene complexes to ACE2 and PDB6LU7 is conducive for the prevention of SARS-CoV-2 infection: a virtual prediction.

RARE EARTH ELEMENT AND THORIUM ASSAYING IN PARTS OF THE EAST COAST, INDIA

2016 ◽  
Author(s):  
Shayantani Ghosal ◽  
◽  
Sudha Agrahari ◽  
Debashish Sengupta
Keyword(s):  
Rare Earth ◽  
Rare Earth Element ◽  
Earth Element ◽  
East Coast
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