A balanced procedure for the treatment of cluster-ligand interactions on gold phosphine systems in catalysis. - Doreen Mollenhauer; Nicola Gaston (J. Comput. Chem., 2014)

Towards understanding the chemical environment effect on gold-containing clusters. - Doreen Mollenhauer; Nicola Gaston (J. Cheminformatics, 2014)

Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water. - Julia Schacht; Johannes Horst Budau; Nicola Gaston; Beate Paulus (J. Comput. Chem., 2018)

Modified Lennard-Jones potentials for nanoscale atoms. - Celina Sikorska; Nicola Gaston (J. Comput. Chem., 2020)