Protonation-Induced Paramagnetism. Structures and Stabilities of Six- and Seven-Coordinate Complexes of Os(II) in Singlet and Triplet States:  A Density Functional Study

2001 ◽  
Vol 123 (23) ◽  
pp. 5495-5506 ◽  
Author(s):  
Kausala Mylvaganam ◽  
George B. Bacskay ◽  
Noel S. Hush
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Triplet States ◽  
Density Functional Study ◽  
Singlet And Triplet States

Ab initio and density functional study on singlet and triplet states of artemisinin

1998 ◽  
Vol 454 (1) ◽  
pp. 87-90 ◽  
Author(s):  
Somsak Tonmunphean ◽  
Stephan Irle ◽  
Sirirat Kokpol ◽  
Vudhichai Parasuk ◽  
P. Wolschann
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Study ◽  
Triplet States ◽  
Density Functional Study ◽  
Singlet And Triplet States

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.

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