submitted
- C. Herrmann, G. C. Solomon, M. A. Ratner, Designing organic spin filters in the coherent tunneling regime, submitted.
2011
2010
- C. Herrmann, G. C. Solomon, M. A. Ratner, Organic radicals as spin
filters, J. Am. Chem. Soc. 132 2010, 3682-3684.
- 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.
- G. C. Solomon, C. Herrmann, T. Hansen, V. Mujica, M. A. Ratner, Exploring local currents in molecular junctions, Nat. Chem. 2 2010, 223-228.
- 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.
- 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.
- 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.
- 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
2008- 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.
- C. Herrmann, J. Neugebauer, M. Reiher, QM/MM Vibrational Mode Tracking, J. Comput. Chem. 29 2008, 2460-2470.
- 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.
- 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- 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.
- 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.
- 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.
- 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- 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.
- 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.
- C. Herrmann, M. Reiher, Direct Targeting of Adsorbate Vibrations with Mode-Tracking, Surf. Science, 600 2006, 1891-1900.
- 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- 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.
- 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.
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