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.
Papers
More filters
Journal ArticleDOI
Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study.
TL;DR: In this paper , a non-equilibrium Green's function method combined with a Landauer approach and density functional theory is applied to carbon helices contacted by gold electrodes, resulting in spin polarization of transmitted electrons.
Journal ArticleDOI
Local electric dipole moments: A generalized approach.
Lynn Groß,Carmen Herrmann +1 more
TL;DR: Inspired by previous work based on Bader's atoms‐in‐molecules (AIM) partitioning, a definition of fragment dipole moments is derived which achieves origin‐independence by relying on internal reference points.
Journal ArticleDOI
Structural diradical character
TL;DR: In this paper, the authors proposed a first-principle description of singlet diradical character for predicting nonlinear optical and magnetic properties of molecules, and employed this measure to identify suitable exchange-correlation functionals for predicting the bond length patterns and electronic Diradical characters of a biscobaltocene with the potential for photoswitchable nonlinear infrared activity.
Journal ArticleDOI
Limits of Molecular Dithienylethene Switches Caused by Ferrocenyl Substitution
TL;DR: This work studied ferrocene-substituted dithienylethene switches differing by the size of the cycloalkene ring bridging the two thiophene groups and found them to be considerably less likely to switch than the corresponding chlorine-subStituted ones.
Journal ArticleDOI
GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments
Lynn Groß,Carmen Herrmann +1 more
TL;DR: GenLocDip is introduced, a program for calculating and visualizing local dipole moments of molecular subsystems, particularly designed for fragments of large systems, for which no BCPs have been calculated for computational efficiency reasons, because large interfragment distances prevent their identification.