Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster size. - Bernd Hartke (J. Comput. Chem., 1999)

Towards protein folding with evolutionary techniques. - Florian Koskowski; Bernd Hartke (J. Comput. Chem., 2005)

Composition-induced structural transitions in mixed Lennard-Jones clusters: Global reparametrization and optimization. - Johannes M. Dieterich; Bernd Hartke (J. Comput. Chem., 2011)

Empirical review of standard benchmark functions using evolutionary global optimization - Johannes M. Dieterich; Bernd Hartke (CoRR, 2012)

Global optimization of parameters in the reactive force field ReaxFF for SiOH. - Henrik R. Larsson; Adri C. T. van Duin; Bernd Hartke (J. Comput. Chem., 2013)

A graph-based short-cut to low-energy structures. - Johannes M. Dieterich; Bernd Hartke (J. Comput. Chem., 2014)

Efficient global optimization of reactive force-field parameters. - Mark Dittner; Julian Müller 006; Hasan Metin Aktulga; Bernd Hartke (J. Comput. Chem., 2015)

Adaptive parallelism with RMI: Idle high-performance computing resources can be completely avoided. - Florian Spenke; Karsten Balzer; Sascha Frick; Bernd Hartke; Johannes M. Dieterich (CoRR, 2018)

Simulations of optically switchable molecular machines for particle transport. - Tim Raeker; Björn Jansen; Dominik Behrens; Bernd Hartke (J. Comput. Chem., 2018)

Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization. - Antonia Freibert; Johannes M. Dieterich; Bernd Hartke (J. Comput. Chem., 2019)

Graph-based Automated Macro-Molecule Assembly. - Florian Spenke; Bernd Hartke (J. Chem. Inf. Model., 2022)