A density functional theory and information-theoretic approach study of chiral molecules in external electric fields

2020 ◽  
Vol 757 ◽  
pp. 137858
Author(s):  
Jie Chen ◽  
Siyuan Liu ◽  
Meng Li ◽  
Chunying Rong ◽  
Shubin Liu
Keyword(s):  
Density Functional Theory ◽  
Electric Fields ◽  
Density Functional ◽  
Theoretic Approach ◽  
Chiral Molecules ◽  
Functional Theory ◽  
Information Theoretic ◽  
External Electric Fields ◽  
Information Theoretic Approach

Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study

2020 ◽  
Vol 22 (8) ◽  
pp. 4715-4730 ◽  
Author(s):  
Donghai Yu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Paul Geerlings ◽  
Frank De Proft ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretic Approach ◽  
Functional Theory ◽  
Information Theoretic ◽  
Information Theoretic Approach

Benziporphyrins are versatile macrocycles exhibiting aromaticity switching behaviors.

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