Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

10.1002/jcc.5 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1848-1856 ◽  
Author(s):  
Guntram Rauhut
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

A contribution to the coordination chemistry of 2,3,5,6-tetrakis(α-pyridyl)pyrazine (TPP): Synthesis, spectroscopy, electrochemistry, and density-functional study of {[Mo(CO)4]2(μ-TPP)}

2006 ◽  
Vol 691 (9) ◽  
pp. 2005-2013 ◽  
Author(s):  
Rodrigo S. Bitzer ◽  
Robson P. Pereira ◽  
Ana Maria Rocco ◽  
José Guilherme S. Lopes ◽  
Paulo Sérgio Santos ◽  
...  
Keyword(s):  
Coordination Chemistry ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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