Optimization of hyperplanar transition states: Application to 2D test problems. - Thomas Bligaard; Hannes Jónsson (Comput. Phys. Commun., 2005)

The Computational Materials Repository. - David D. Landis; Jens S. Hummelshøj; Svetlozar Nestorov; Jeff Greeley; Marcin Dulak; Thomas Bligaard; Jens K. Nørskov; Karsten W. Jacobsen (Comput. Sci. Eng., 2012)

An Atomistic Machine Learning Package for Surface Science and Catalysis. - Martin Hangaard Hansen; José A. Garrido Torres; Paul C. Jennings; Ziyun Wang; Jacob R. Boes; Osman G. Mamun; Thomas Bligaard (CoRR, 2019)

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. - Kristopher Brown; Yasheng Maimaiti; Kai Trepte; Thomas Bligaard; Johannes Voss (J. Comput. Chem., 2021)