Publications

2012

26. T. Weymuth, M. Haag, K. Kiewisch, S. Luber, S. Schenk, C. Jacob, C. Herrmann, J. Neugebauer, M. Reiher, MoViPac: Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations, J. Comput. Chem. 2012, submitted.

2011

25. G. C. Solomon, C. Herrmann and M. A. Ratner, Molecular Electronic Junction Transport: Some Pathways and Some Ideas, Top. Curr. Chem. 2011, 1-38.
24. C. Herrmann, G. C. Solomon, M. A. Ratner, Designing organic spin filters in the coherent tunneling regime, J. Chem. Phys. 134 2011, 224306. Selected for Editor's Choice 2011
    
23. F. Beuerle, C. Herrmann, Adam C. Whalley, C. Valente, A. Gamburd, Mark A. Ratner, J. Fraser Stoddart, Optical and Vibrational Properties of Toroidal Carbon Nanotubes, Chem. Eur. J. 17 (14) 2011, 3868-3875.

2010

22. C. Herrmann, G. C. Solomon, M. A. Ratner, Organic radicals as spin filters, J. Am. Chem. Soc. 132 2010, 3682-3684.
21. C. Herrmann, G. C. Solomon, J. E. Subotnik, V. Mujica, M. A. Ratner, Ghost transmission: How large basis sets can make electron transport calculations worse, J. Chem. Phys. 132 2010, 024103.
20. G. C. Solomon, C. Herrmann, T. Hansen, V. Mujica, M. A. Ratner, Exploring local currents in molecular junctions, Nat. Chem. 2 2010, 223-228.
19. A. Malassa, C. Agthe, M. Podewitz, L. Yu, C. Herrmann, M. Reiher, M. Westerhausen, Synthesis, Structure and Magnetic Properties of Wheel-like Hexa-Nuclear Iron(II) and Manganese(II) Bis(8-amidoquinoline), Eur. J. Inorg. Chem. 2010, 1777-1790.
18. G. C. Solomon, C. Herrmann, J. Vura-Weis, M. Wasielewski, M. A. Ratner, The chameleonic nature of electron transport through π-stacked systems, J. Am. Chem. Soc. 132 2010, 7887-7889.
    
17. G. C. Solomon, J. Vura-Weis, C. Herrmann, M. Wasielewski, M. A. Ratner, Understanding Coherent Transport through π-stacked Systems upon Spatial Dislocation, J.Phys. Chem. B 114 (45) 2010, 14735-14744.
16. C. Herrmann, G. C. Solomon, M. A. Ratner, Local pathways in coherent electron transport through iron porphyrin complexes: A challenge for first-principles transport calculations, J. Phys. Chem. C 114 (48) 2010, 20813-20820.

2009

15. C. Herrmann, M. Podewitz, M. Reiher, Restrained Optimization of Broken-Symmetry Determinants, Int. J. Quantum Chem. 109 2009, 2430 - 2446.

2008

14. M. Podewitz, C. Herrmann, A. Malassa, M. Westerhausen, M. Reiher, Spin-Spin interactions in polynuclear transition-metal complexes, Chem. Phys. Lett. 451 2008, 301-308.
13. C. Herrmann, J. Neugebauer, M. Reiher, QM/MM Vibrational Mode Tracking, J.  Comput. Chem. 29 2008, 2460-2470.
12. S. Luber, C. Herrmann, M. Reiher, Relevance of the Electric-Dipole-Electric-Quadrupole Contribution to Raman Optical Activity Spectra, J. Phys. Chem. B 112 2008, 2218-2232.
11. C. Herrmann, K. Ruud, M. Reiher, Importance of Backbone Angles versus Amino Acid Configurations in Peptide Vibrational Raman Optical Activity Spectra, Chem. Phys. 343 2008, 200-209.

2007

10. C. Herrmann, M. Reiher, First Principles Approach to Vibrational Spectroscopy of Biomolecules in: Molecular Simulations for Biological Systems; M. Reiher (Ed.),Top. Curr. Chem., Vol. 268, p. 85-132, Springer-Verlag: Heidelberg, Berlin, ISBN 978-3-540-38082-5 (DOI 10.1007/978-3-540-38085-6, 2007.
9. C. Herrmann, M. Presselt, J. Neugebauer, S. Rau, M. Schmitt, J. Popp, M. Reiher, The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy, J. Phys. Chem. B, 111 2007, 6078-6087.
8. C. Herrmann, J. Neugebauer, M. Reiher, Finding a Needle in a Haystack: Direct Calculation of Pre-Selected Vibrations in Large Molecules, New J. Chem.  31 2007, 818-831; invited perspective article.
7. N. Hebben, H.-J. Himmel, G. Eickerling, C. Herrmann, M. Reiher, V. Herz, M. Presnitz, W. Scherer, The electronic structure of the tris(ethylene) complexes M(C2H4)3 (M = Ni, Pd, and Pt): A combined experimental and theoretical study, Chem. Eur. J.  13 2007, 10078-10087.

2006

6. A. Roth, J. Becker, H. Görls, G. Vaughan, C. Herrmann, M. Reiher, D. Klemm, W. Plass, Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands Based on a 6-Amino-6-deoxyglucopyranoside: Structural and Magnetic Characterization, Inorg. Chem. 45 2006, 10066-10076.
5. C. Herrmann, L. Yu, M. Reiher, Spin States in Polynuclear Clusters: The [Fe2O2] Core of the Methane Monooxygenase Active Site, J. Comput. Chem. 27 2006, 1223-1239.
4. C. Herrmann, M. Reiher, Direct Targeting of Adsorbate Vibrations with Mode-Tracking, Surf. Science, 600 2006,  1891-1900.
3. C. Herrmann, K. Ruud, M. Reiher, Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine, ChemPhysChem 7  2006, 2189-2196.

2005

2. C. Herrmann, J. Neugebauer, J. A. Gladysz, M. Reiher, A theoretical study on spin state energy splittings and local spin in cationic [Re]-(C)n-[Re] complexes, Inorg. Chem. 44 2005, 6174-6182.
1. C. Herrmann, M. Reiher, B. A. Hess, Comparative Analysis of Local Spin Definitions, J. Chem. Phys. 122 2005, 034102.

non-refereed publications

• C. Herrmann, J. Neugebauer, M. Reiher, Finding a Needle in a Haystack: Smart Calculation of Characteristic Vibrations in Large Molecules, CSE - Computational Science and Engineering, ETH Zurich, Annual Report 2005/2006, pp. 22-46.
• C. Herrmann, J. Neugebauer, M. Reiher, Frontiers in the First-Principles Raman Spectroscopy, C4 annual report 2006, ETH Zurich.