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E1.1 - Development of efficient computational methods for the modeling of molecular adsorbates on graphene and graphene nanoribbons


Principle Investigator: Prof. Stefan Grimme

The aim of the project is the further development of efficient methods and realistic models for the calculation of structures, interaction energies, as well as electronic and optical properties of molecular clusters, aggregates, and periodic systems, in particular of molecules provided by Focus Area A on Graphene and Graphene Nanoribbons. Our preliminary work has shown that the size of the graphene sheet, limited by the required computing time, may lead to artificial edge effects, which can also be also expected for Graphene Nanoribbons. A significant enlargement of the graphene surface, the docking of further HB238 molecules or the calculation of the interaction between several monolayers requires the adaptation of the CREST procedure to the new force field (GFN-FF).

This project is a joint collaboration with Dr. Andreas Hansen.


[1] E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, J. Chem. Phys. 150, 154122 (2019).

[2] S. Grimme, J. Chem. Theory Comput. 15, 2847 (2019).

[3] C. Bannwarth, S. Ehlert, S. Grimme, Chem. Theory Comput. 15, 1652 (2019).

[4] J. G. Brandenburg, C. Bannwarth, A. Hansen, S. Grimme, J. Chem. Phys. 148, 064104 (2018).

[5] M. de Wergifosse, S. Grimme, J. Chem. Phys. 149, 024108 (2018).