Testing Graph Theory's Usefulness in Creating New Materials with Expected Properties through Computational Experiments Through Quantum Espresso Computer Simulations

Public project summary

This project will explore whether graph theory can be used to control chirality and model the genesis of chirality, a molecule not superimposable on its mirror image. This will be determined by observing isomorphism, or whether they are corresponding or similar in form, in CoCalc. Also, the project will explore whether properties of nanosystems calculated in Quantum Espresso (i.e., magnetization, thermodynamics, and band structures) can be predicted through graph theory. Finally, there will be an investigation on whether graph theory can mathematically describe the growth mechanisms in graphene.