The calculation of accurate harmonic frequencies of large molecules: the polycyclic aromatic hydrocarbons, a case study

Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff
2017 ◽  
Vol 159 ◽  
pp. 202-211 ◽  
Author(s):  
Montse Marquès ◽  
Jordi Sierra ◽  
Tatiana Drotikova ◽  
Montse Mari ◽  
Martí Nadal ◽  
...  

2019 ◽  
Vol 21 (30) ◽  
pp. 16737-16750 ◽  
Author(s):  
Long Zhao ◽  
Matthew Prendergast ◽  
Ralf I. Kaiser ◽  
Bo Xu ◽  
Utuq Ablikim ◽  
...  

The reaction of aryl radicals with allene/methylacetylene leads to five-membered ring addition in PAH growth processes.


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