Electronic states of alkali metal-NTCDA complexes: A DFT study

2015 ◽  
Vol 48 ◽  
pp. 141-146 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Hiroshi Kawabata
Keyword(s):  
Alkali Metal ◽  
Electronic States ◽  
Dft Study

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

2010 ◽  
Vol 12 (19) ◽  
pp. 4934 ◽  
Author(s):  
Fabrizio Santoro ◽  
Vincenzo Barone ◽  
Alessandro Lami ◽  
Roberto Improta
Keyword(s):  
Aqueous Solution ◽  
Electronic States ◽  
Dft Study ◽  
Excited Electronic States ◽  
Td Dft

The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79485-79496 ◽  
Author(s):  
F. Y. Adeowo ◽  
B. Honarparvar ◽  
A. A. Skelton
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Dft Study ◽  
Alkali Metal Ions ◽  
Functional Theory ◽  
Bifunctional Chelator

This work investigates NOTA–alkali metal (Li+, Na+ and K+ and Rb+) complexation using density functional theory.

Splitting of the electronic states near EF in A4C60 compounds (A = alkali metal)

1996 ◽  
Vol 101 (1) ◽  
pp. 57-60 ◽  
Author(s):  
M. Knupfer ◽  
J. Fink ◽  
J.F. Armbruster
Keyword(s):  
Alkali Metal ◽  
Electronic States

DFT Study for a Series of Less-Symmetrical Crown Ethers and Their Complexes with Alkali Metal Cations

2010 ◽  
Vol 28 (10) ◽  
pp. 1835-1843 ◽  
Author(s):  
Yuan Miao ◽  
Xueye Wang ◽  
Xin Jin ◽  
Ling Yi ◽  
Cuihuan Ren
Keyword(s):  
Alkali Metal ◽  
Crown Ethers ◽  
Metal Cations ◽  
Dft Study ◽  
Alkali Metal Cations
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