Molecular mechanics modeling of organic backbone of metal-free and coordinated ligands. - Johan E. Bol; Christian Buning; Peter Comba; Jan Reedijk; Marc Ströhle (J. Comput. Chem., 1998)

Conformational searching of transition metal compounds. - Jessica Bartol; Peter Comba; Michael Melter; Marc Zimmer (J. Comput. Chem., 1999)

Computation of cavity shapes, sizes, and plasticities. - Peter Comba; Norbert Okon; Rainer Remenyi (J. Comput. Chem., 1999)

A new molecular mechanics force field for the oxidized form of blue copper proteins. - Peter Comba; Rainer Remenyi (J. Comput. Chem., 2002)

DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy. - Mihail Atanasov; Peter Comba; Bodo Martin; Vera Müller; Gopalan Rajaraman; Heidi Rohwer; Steffen Wunderlich (J. Comput. Chem., 2006)

An efficient fluctuating charge model for transition metal complexes. - Peter Comba; Bodo Martin; Avik Sanyal (J. Comput. Chem., 2013)