Coupled Cluster and Density Functional Theory Calculations of Atomic Hydrogen Chemisorption on Pyrene and Coronene as Model Systems for Graphene Hydrogenation

[Progress in Theoretical Chemistry and P

[Progress in Theoretical Chemistry and Physics] Advances in the Theory of Quantum Systems in Chemistry and Physics Volume 22 || Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results

✍ Hoggan, Philip E.; Brändas, Erkki J.; Maruani, Jean; Piecuch, Piotr; Delgado-Bar 📂 Article 📅 2011 🏛 Springer Netherlands 🌐 Dutch ⚖ 500 KB

Advances In The Theory Of Quantum Systems In Chemistry And Physics Is A Collection Of 32 Selected Papers From The Scientific Contributions Presented At The 15th International Workshop On Quantum Systems In Chemistry And Physics (qscp-xv), Held At Magdalene College, Cambridge, Uk, From August 31st To