C
Carmen Herrmann
Researcher at University of Hamburg
Publications - 91
Citations - 2408
Carmen Herrmann is an academic researcher from University of Hamburg. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 24, co-authored 83 publications receiving 2007 citations. Previous affiliations of Carmen Herrmann include European Synchrotron Radiation Facility & ETH Zurich.
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Journal ArticleDOI
Optical and Vibrational Properties of Toroidal Carbon Nanotubes
Florian Beuerle,Carmen Herrmann,Adam C. Whalley,Cory Valente,Alexander Gamburd,Mark A. Ratner,J. Fraser Stoddart +6 more
TL;DR: Computational studies reveal that, on account of the stiffness of the structures, the vibrational frequencies of characteristic low-frequency modes decrease more slowly with increasing ring diameter than do the lowest optical excitation energies.
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QM/MM vibrational mode tracking.
TL;DR: The goal of this work is a methodological pilot study on how to selectively and thus efficiently extract certain vibrational information for extended molecular systems described by QM/MM methods by extending the mode tracking algorithm and comparison with the partial Hessian diagonalization approach.
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Electronic Communication as a Transferable Property of Molecular Bridges
TL;DR: Examples and limits of such transferability are discussed here, along with some possible directions for future research, such as employing spin-coupled and mixed-valence systems as structurally well-controlled proxies for understanding molecular conductance and for validating first-principles theoretical methodologies.
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Local pathways in coherent electron transport through iron porphyrin complexes: A challenge for first-principles transport calculations
TL;DR: In this paper, the authors investigated the coherent electron transport properties of a selection of iron porphyrin complexes in their low-spin and high-spin states, binding the system to metallic electrodes with three different substitution patterns.
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Communication through molecular bridges: different bridge orbital trends result in common property trends.
Jonny Proppe,Carmen Herrmann +1 more
TL;DR: It is illustrated based on a set of model compounds that common property trends result from either different pairs of orbitals being involved, or from orbital energies not being the dominant contribution to property trends.