Structures, Stability, Vibration Entropy and IR Spectra of Hydrated Calcium Ion Clusters [Ca(H2O)n]2+(n= 1−20, 27): A Systematic Investigation by Density Functional Theory

2010 ◽  
Vol 114 (28) ◽  
pp. 7595-7603 ◽  
Author(s):  
X. L. Lei ◽  
B. C. Pan
Keyword(s):  
Density Functional Theory ◽  
Ir Spectra ◽  
Calcium Ion ◽  
Density Functional ◽  
Systematic Investigation ◽  
Functional Theory ◽  
Ion Clusters ◽  
Hydrated Calcium

scholarly journals Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

2019 ◽  
Author(s):  
Alexander Tygesen ◽  
Jinhyun Chang ◽  
Tejs Vegge ◽  
Juan Maria García Lastra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Systematic Investigation ◽  
Redox Processes ◽  
Oxygen Species ◽  
Computational Framework ◽  
Functional Theory ◽  
Redox Species ◽  
Formation And Evolution

Computational study of anionic redox processes in Li2MnO3, and newly developed methods for identifying and studying the evolution of anionic redox using density functional theory (DFT). A method for identifying localized anionic redox species is applied to a set of structures relaxed using the VASP software. A preconditioning scheme is presented to promote the formation of peroxo-like oxygen species, and study the formation and evolution of anionic redox.

A systematic investigation of acetylene activation and hydracyanation of the activated acetylene on Aun (n = 3–10) clusters via density functional theory

2016 ◽  
Vol 18 (20) ◽  
pp. 13830-13843 ◽  
Author(s):  
Seema Gautam ◽  
Abir De Sarkar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Systematic Investigation ◽  
Functional Theory

Vinyl isocyanide formation: adsorption of C2H2 and HCN in succession on the Au9 cluster; towards polymerization: clustering of C2H2 on Au9.

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