MOLCAS: a program package for computational chemistry

2003 ◽  
Vol 28 (2) ◽  
pp. 222-239 ◽  
Author(s):  
Gunnar Karlström ◽  
Roland Lindh ◽  
Per-Åke Malmqvist ◽  
Björn O Roos ◽  
Ulf Ryde ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Program Package

scholarly journals Coupled-cluster techniques for computational chemistry: The CFOUR program package

2020 ◽  
Vol 152 (21) ◽  
pp. 214108 ◽  
Author(s):  
Devin A. Matthews ◽  
Lan Cheng ◽  
Michael E. Harding ◽  
Filippo Lipparini ◽  
Stella Stopkowicz ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Program Package ◽  
Coupled Cluster

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

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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