Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. - Johannes Neugebauer; Markus Reiher; Carsten Kind; Bernd A. Hess (J. Comput. Chem., 2002)

Vibrational center-ligand couplings in transition metal complexes. - Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2004)

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

A flexible implementation of frozen-density embedding for use in multilevel simulations. - Christoph R. Jacob; Johannes Neugebauer; Lucas Visscher (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)

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. - Danny Schlüns; Mirko Franchini; Andreas W. Götz; Johannes Neugebauer; Christoph R. Jacob; Lucas Visscher (J. Comput. Chem., 2017)

Serenity: A subsystem quantum chemistry program. - Jan P. Unsleber; Thomas Dresselhaus; Kevin Klahr; David Schnieders; Michael Böckers; Dennis Barton; Johannes Neugebauer (J. Comput. Chem., 2018)