Massive Parallelism: The Hardware for Computational Chemistry?

1999 ◽  
pp. 259-272 ◽  
Author(s):  
M. F. Guest ◽  
P. Sherwood ◽  
J. A. Nichols
2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.


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