Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. - Carmen Herrmann; Lian Yu; Markus Reiher (J. Comput. Chem., 2006)

QM/MM vibrational mode tracking. - Carmen Herrmann; Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2008)

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. - Thomas Weymuth; Moritz P. Haag; Karin Kiewisch; Sandra Luber; Stephan Schenk; Christoph R. Jacob; Carmen Herrmann; Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2012)

Mode-tracking based stationary-point optimization. - Maike Bergeler; Carmen Herrmann; Markus Reiher (J. Comput. Chem., 2015)

Communication through molecular bridges: Different bridge orbital trends result in common property trends. - Jonny Proppe; Carmen Herrmann (J. Comput. Chem., 2015)

Local electric dipole moments: A generalized approach. - Lynn Groß; Carmen Herrmann (J. Comput. Chem., 2016)

GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments. - Lynn Groß; Carmen Herrmann (J. Comput. Chem., 2016)

Modeling adsorbate-induced property changes of carbon nanotubes. - Lynn Groß; Marc Philipp Bahlke; Torben Steenbock; Christian Klinke; Carmen Herrmann (J. Comput. Chem., 2017)

Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals. - Suranjan Shil; Carmen Herrmann (J. Comput. Chem., 2018)

Toward an automated analysis of exchange pathways in spin-coupled systems. - Torben Steenbock; Carmen Herrmann (J. Comput. Chem., 2018)

Structural diradical character. - Bodo Alexander Voigt; Torben Steenbock; Carmen Herrmann (J. Comput. Chem., 2019)

Redox-active ligands as a challenge for electronic structure methods. - Ursula Rastetter; Axel Jacobi von Wangelin; Carmen Herrmann (J. Comput. Chem., 2023)