Publications
Books
Reviews
Lectures
Software and Patents
Various
List of Publications
Here is a current list of publications:
Complete list of publications from 1980 - 2023
Boeyens, J. C. A.; Comba, P., Eds.
'Electronic Structure and Number Theory. Bohr`s Boldest Dream.'
Structure and Bonding, 2013, 148.
Comba, P. (Ed)
'Modeling of Molecular Properties.'
Wiley-VCH 2011 (ISBN 978-3-527-33021-8.)
Comba, P. (Ed)
'Structure and Function.'
Springer 2010 (ISBN 978-90-481-2887-7)
Comba, P.; Hambley, T. W.; Martin, B.
'Molecular modeling of inorganic compounds'. 3rd Edition with a Tutorial, based on MOMEC3,
Wiley-VCH, Weinheim, 2009 (ISBN 978-3-527-31799-8).
Comba, P., Hambley, T.;
'Molecular modeling of inorganic compounds'.
2nd Edition with a Tutorial, VCH, Weinheim, 2000.
Banci, L.; Comba, P. (Eds),
'Molecular modeling and dynamics of bioinorganic compounds',
Kluwer Academic Publishers, Dorderecht, Boston, London 1997.
Comba, P., Hambley, T.;
'Molecular modeling of inorganic compounds'.
VCH, Weinheim, 1995.
Reviews and Book Chapters
Bleher, K.; Comba, P.; Gross, J.; Josephy, T.
Dalton Trans. (Perspective), 2022, 51, 8625-8639. https://doi.org/10.1039/D2DT00809b
'ESI and tandem MS for mechanistic studies of high-valent metal complexes.
Baur, P.; Kühl, M.; Comba, P.; Behrendt, L.
Marine Drugs, 2022, 20, 119 https://www.mdpi.com/1660-3397/20/2/119/pdf
'Possible functional roles of patellamides in the ascidian-Prochloron symbiosis.
Comba, P. Comprehensive Coordination Chemistry III; Constable, E. C.; Parkin, G.; Que Jr., L., Eds., Vol. 2, Elsevier, 2021, 241-255. https://dx.doi.org/10.1016/B978-0-08-102688-5.00023-4 'Computational coordination chemistry.'
Comba, P.; Martin, B.
Adv. Inorg. Chem. 2019, 73, 305-322. doi.org/10.1016/bs.adioch.2018.11.001
'Molecular modeling of transition metal and rare earth coordination compounds.'
Comba, P.; Kerscher, M.; Rück, K.; Starke, M.
Dalton (Perspective) 2018, 47, 9202-9220. DOI: 10.1039/C8DT01108G
'Bispidines for radiopharmaceuticals.'
Comba, P.; Eisenschmidt, A.
in “Future Directions in Metalloprotein and Metalloenzyme Research”, Biological Magnetic Resonance,
Vol 3, Hanson G., Berliner, L. Eds, Springer, Heidelberg, 2017, 13-32. http://www.springer.com/de/book/9783319590981
'Structures, electronics and reactivity of copper(II) complexes of the cyclic pseudo-peptides of the ascidians.'
Comba, P.; Kerscher, M.; Krause, T.; Schöler, H. F.
Env. Chem. 2015, 12, 381-395.
'Oxidation and halogenation of organic matter in Nature.'
Comba, P.; Dovalil, N.; Gahan, L.R.; Hanson, G. R.; Westphal, M.
Dalton Trans. (Dalton Perspective) 2014, 43, 1935-1956.
'Cyclic peptide marine metabolites and CuII.'
de Visser, S. P.; Quesne, M. G.; Martin, B.; Comba, P.; Ryde, U.
Chem. Commun. (Special Web Themed Issue ‘Biologial Oxidation Reactions) 2014, 50, 262-282.
'Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.'
Comba, P.
in 'Molecular Catalysis', Gade, L. H.; Hofmann, P. (Eds.), Wiley-VCH 2014, 123-146.
'Oxidation catalysis with high-valent nonheme iron complexes.'
Boeyens, J. C. A.; Comba, P.
'Structure and Bonding', Boeyens, J. C. A.; Comba, P., Eds. 2013, 148,1-24.
'Chemistry by Number Theory.'
Boeyens, J. C. A.; Comba, P.
'Structure and Bonding', Boeyens, J. C. A.; Comba, P., Eds. 2013, 148, 137-160.
'Molecular Shape.'
Schenk, G.; Mitić, N.; Hanson, G.; Comba, P.,
Coord. Chem. Rev. 2013, 257, 473-482.
'Purple acid phosphatases: A journey into the function and mechanism of a colourful enzyme.'
Comba, P.
in 'Modeling of Molecular Properties', Comba, P. (Ed), Wiley-VCH 2011, 107-121.
'Interpretation and prediction of properties of transition metal compounds.'
Atanasov, M.; Comba, P.
in 'Structure and Function', Comba, P. (Ed). Springer 2010, 53-85.
'Magnetic anisotropy in cyanide complexes of first row transition metal ions.'
Comba, P.; Kerscher, M.
Coord. Chem. Rev. 2009, 253,564.
'Computation of structures and properties of transition metal compounds.'
Atanasov, M.; Comba, P.
in 'The Jahn-Teller Effect - Advances and Perspectives', Springer Series in Chemical Physics,
H. Köppel, H. Barentzen, D.R. Yarkony (Eds.), Springer, Heidelberg, 2009, 621-650.
'The effect of Jahn-Teller coupling in hexacyanometalates on the magnetic anisotropy in
cyanide-bridged single-molecule magnets.'
Atanasov, M.; Comba, P.; Hausberg, S.; Martin, B.
Coord. Chem. Rev. 2009, 253, 2306-2314.
'Cyanometalate-bridged oligonuclear transition metal complexes – Possibilities for a rational design of SMMs.'
Comba, P.; Kerscher, M.
Coord. Chem. Rev. 2009, 253, 564.
'Computation of structures and properties of transition metal compounds.'
Comba, P.; Kerscher, M.
in 'Activating Unreactive Substrates - The Role of Secondary Interactions.'
Bolm, C.; Hahn, F.E. (Eds.) VCH 2009, 53.
'Tuning of structures and properties of bispidine complexes.'
Comba, P.; Kerscher, M.
in 'Models, Mistery and Magic of Molecules', Boeyens, J. C. A.; Ogilvie, J. Eds., Springer 2008, Chapter 18, 391.
'Models for isomeric bispidine complexes – accurate prediction vs. thorough understanding.'
Atanasov, M.; Comba, P.; Daul, C. A.; Neese, F.
in 'Models, Mistery and Magic of Molecules', Boeyens, J. C. A.; Ogilvie, J. Eds., Springer 2008, Chapter 19, 411.
'The ligand field paradigm and new insights into the electronic properties of transition metal complexes based on modern electronic structure calculations.'
Comba, P.; Kerscher, M.; Schiek, W.
Progr. Inorg. Chem., 2007, 55, 613.
'Bispidine coordination chemistry.'
Comba, P.; Martin, B.; Prikhod’ko, A.; Pritzkow, H.; Rohwer, H.
Comptes Rendus Chimie, 2005, 6, 1506.
'Structural variation in the copper(II) complexes with a tetradentate bis-6-methylpyridine-substituted bispidine ligand.'
Comba, P.; Martin, B.
In 'Macrocyclic Chemistry, Current Trends and Future Perspectives', Gloe, K., Ed; Springer 2005, p. 303.
'Modeling of macrocyclic ligand complexes.'
Comba, P.; Kerscher, M.,
Cryst. Eng., 2004, 6, 197.
'Structure correlation in bispidine coordination compounds – isomerism and tunable reactivity.'
Comba, P.; Remenyi, R.
Coord. Chem. Rev.,2003, 238-239, 9.
'Inorganic and bioinorganic molecular mechanics modeling – the problem of the force field parameterization.'
Comba, P., Schiek, W.,
Coord. Chem. Rev. 2003, 238-239, 21.
'Fit and misfit between ligands and metal ions.'
Boeyens, J. C. A.; Comba, P.,
Coord. Chem. Rev. 2001, 212, 3.
'Molecular Mechanics: Theoretical Basis, Scope, Limits and Basic Rules.'
Comba, P., In: 'Chemistry at the Beginning of the Third Millenium', Fabbrizzi, L., (Ed.), Springer, Heidelberg, 2000, 94.
'Enforced coordination geometries - Preorganization, catalysis and beyond'
Comba, P.;
Coord. Chem. Rev. 2000, 200, 217,
'Coordination compounds in the entatic state'.
Comba, P., In: 'Implications of Molecular and Materials Structure for New Technologies',
Howard, J. A. K.; Allen, F. Eds., Kluwer Academic Publishers, Dorderecht, Boston, London, 1999, p. 71.
'Molecular mechanics modeling of transition metal compounds.'
Comba, P., In: 'Implications of Molecular and Materials Structure for New Technologies',
Howard, J. A. K.; Allen, F. Eds., Kluwer Academic Publishers, Dorderecht, Boston, London 1999, p. 87.
'Modeling structural, spectroscopic and redox properties of transition metal compounds.'
Comba, P.
Coord. Chem. Rev. 1999, 185, 81.
'Metal ion selectivity and molecular modeling.'
Comba, P.
Coord. Chem. Rev. 1999, 182, 343.
'Strains and stresses in coordination compounds.'
Comba, P.; Kühner, A.; Peters, A.,
J. Chem. Soc., Dalton Trans., 1999, 509.
'The figure-of-eight twist to macrocycles: pre-organization, self-organization and dynamics.'
Comba, P. in: 'Intermolecular Interactions',
Gans W.; Boeyens, J. C. A. Eds, Plenum Press, New York, 1998, p. 97.
'The importance of intra- and intermolecular weak bonds in transition metal coordination compounds.'
Comba, P. in 'Molecular modeling and dynamics of bioinorganic compounds',
Kluwer Academic Publishers, Dorderecht, Boston, London 1997, 21.
'Modeling of structures and molecular properties of transition metal compounds - toward metalloprotein modeling.'
Comba, P.; Zimmer, M.,
J. Chem. Educ., 1996, 73, 108.
'Inorganic molecular mechanics'.
Comba, P.
in: 'Fundamental Priciples of Molecular Modeling',
Gans W.; Amann, A; Boeyens, J. C. A.Eds, Plenum Press, New York, 1996, 167.
'Modeling of structural and spectroscopic properties of transition metal compounds.'
Comba, P.,
Comm. Inorg. Chem. 1994, 16, 133.
'Solution structures of coordination compounds.'
Comba, P.
Coord. Chem. Rev. 1993, 123, 1.
'The relation between ligand structure, coordination stereochemistry and electronic and thermodynamic properties.'
Bernhardt, P. V.; Comba, P.; Mitchell, C. M.
in: 'The Chemistry of the Copper and Zinc Triads',
The Royal Society of Chemistry, London, 1993, 110.
'Stereoselective nitrosations of pendent amine substitited macrocyclic copper(II) complexes.'
Lectures
Complete list of lectures till 2023
Software and Patents
Cieslik, P.; Comba, P., Kubeil, M. ; Stephan, H.
Patent EP20216739.1 (22-12-2020) 20216739.1 – 1109
'Bispidine derivatives and the use thereof.'
Benk, A. S.; Schenk, F.; Wegner, S.; Comba, P.; Spatz, J. P.
Patent WO (2020-)'Site-specific, quasi-covalent conjugation of his-tagged proteins via [CoIII(NTA)(CO3)] reagents.
De Boer, J. W.; Maaijen, K.; Roelofsen, Y. P. A.; Hage, R.; Comba, P.
Patent WO 2020/008205 A1 (9-1-2020) 19737195.8 - 1107
'Oxidatively curable coating composition
Comba, P.; Haaf, C.; Kerscher, M.; Lienke, A.
PCT WO 2009/010129 (Patent) 2009
'Bispidinliganden und ihre Metallkomplexe.'
Comba, P.; Kerscher, M.; Pietzsch, H.-J.; Spies, H.; Stephan, H.; Juran, S., Deutsches Patent DE 102004062568, 2006
'Radioaktive Metallkomplexe von Bispidinderivaten und deren Verwendung für die nuklearmedizinische Diagnostik und
Therapie sowie Verfahren zur Herstellung radioaktiver Metallkomplexe von Bispidinderivaten.'
Comba, P.; Koek, J. H.; Lienke, A.; Merz, M.; Tsymbal, L.
Patent WO 03/104234 A1 (2003-12-18)
'Ligand and complex for catalytically bleaching a substrate.'
Börzel, H.; Comba, P.; Hage, R.; Kerscher, M.; Lienke, A.; Merz, M.
Patent WO0248301 A1 (2002-06-20), Patent US 2002/014900 (2002-10-17)
'Ligand and complex for catalytically bleaching a substrate. '
Comba, P.; Hambley, T. W.; Lauer, G.; Melter, M.; Okon, N.
'MOMEClite, a molecular modeling package for inorganic compounds: Demo version.'
Lauer & Okon Chemische Verfahrens- & Softwareentwicklung, 2001.
Grutke, S.; Comba, P.; Katsichtis, C.
Patent WO 9740100 A1 (1997-04-17)
'Oxidation-stabilized polyamide molding compositions.'
Comba, P.; Hambley, T. W.; Lauer, G.; Okon, N.
'MOMEC97, a molecular modeling package for inorganic compounds'
Lauer & Okon Chemische Verfahrens- & Softwareentwicklung, 1997.
For information contact: Lauer&Okon, Heidelberg, Germany, e-mail: CVS-HD@T-Online.de.
Comba, P.; Hambley, T. W.; Okon, N., Altenhoff & Schmitz, Dortmund, 1995.
'MOMEC, a molecular modeling package for inorganic compounds.'
Various
Comba, P.
Ruperto Carola Forschungszeitschrift “Spalten und Verbinden” 2021
'Spalten und verbinden – das Handwerk der Chemiker.'
Comba, P.
Ruperto Carola Forschungszeitschrift 'Ordnung und Chaos' 2013, 3, 25-32.
'Chemie oder die Liebe zur Geometrie.'
Comba, P.; Kerscher, M.; Martin, B.
Ruperto Carola Forschungsmagazin, 2005, 1, 43.
'Aktivierung von Sauerstoff – Chemiker lernen von der Natur.'
Comba, P.,
Nachr. Chem. Tech. Lab. 1997, 45, 123.
'Trends: Anorganische Chemie (Koordinationschemie)'
Comba, P.,
Chimia 1993, 47, 309.
'Anwendungen von molekularem Modellieren in der Koordinationschemie.'
Comba, P.,
Universität Basel, Habilitationsarbeit:
"Design und Synthese von Übergangsmetallkomplexen", 1992.
Comba, P.,
ETH Zürich, Université de Neuchâtel, Doktorarbeit
'Synthetic studies and mechanistic investigations of base-catalyzed substitution on some new cobalt(III) complexes', 1981.
