I am pleased to share our new publication in the Journal of Molecular Modeling “Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview”. This time with #TDDFT, #STEOM, and implicit vs. explicit solvation. Lots of fun.

https://link.springer.com/article/10.1007/s00894-023-05685-3

#compchem