Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics - Crystal orbital analysis. - Mohammad Alaghemandi; Joachim Schulte; Frédéric Leroy; Florian Müller-Plathe; Michael C. Böhm (J. Comput. Chem., 2011)

A geometric approach to identify cavities in particle systems. - Evangelos Voyiatzis; Michael C. Böhm; Florian Müller-Plathe (Comput. Phys. Commun., 2015)

An open-source implementation of a quasi harmonic approach to compute the intramolecular entropy of particle systems. - Evangelos Voyiatzis; Michael C. Böhm (Comput. Phys. Commun., 2019)