If you mean Quantum chemical/Computational chemistry studies of carbon in its various allotropic forms, the answer is yes. Otherwise, you need to clarify your question.
For the QM part you may start here:
Basiuk VA, Rybak-Akimova EV, & Basiuk EV (2017) Graphene oxide and nanodiamond: same carboxylic groups, different complexation properties. RSC Adv. 7:17442-17450.
Indeed, I was not sure how to formulate the original question. What I meant was more or less the following: Is scientific software used to understand and/or simulate properties of graphene and possible applications?
The paper you suggested was, in fact, a great recommendation.