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List of works by Carmen Herrmann

2,2′-Bipyridine-Based Dendritic Structured Compounds for Second Harmonic Generation

scientific article published on 22 September 2014

A Green’s-Function Approach to Exchange Spin Coupling As a New Tool for Quantum Chemistry

scientific article published on 17 November 2015

Can Raman optical activity separate axial from local chirality? A theoretical study of helical deca-alanine

scientific article published in October 2006

Charge delocalization in an organic mixed valent bithiophene is greater than in a structurally analogous biselenophene

scientific article published on 13 November 2014

Communication through molecular bridges: Different bridge orbital trends result in common property trends

scientific article published on 7 November 2014

Comparative analysis of local spin definitions

article

Controlling Molecular Conductance: Switching Off π Sites through Protonation

scientific article published on 2 October 2014

Controlling Through-Space and Through-Bond Exchange Pathways in Bis-Cobaltocenes for Molecular Spintronics

scientific article published on 30 December 2019

Designing Long-Range Charge Delocalization from First-Principles

scientific article published on 11 December 2018

Designing organic spin filters in the coherent tunneling regime

scientific article published on 14 June 2011

Direct targeting of adsorbate vibrations with mode-tracking

article

EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis.

scientific article published on January 2014

Electronic Communication as a Transferable Property of Molecular Bridges?

scientific article published on 24 August 2019

Electronic communication through molecular bridges

scientific article published in November 2013

Exchange Spin Coupling in Optically Excited States

scientific article published on 07 July 2022

Exploring local currents in molecular junctions

scientific article published on 7 February 2010

Finding a needle in a haystack: direct determination of vibrational signatures in complex systems

article

First-Principles Approach to Vibrational Spectroscopy of Biomolecules

article

GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments

scientific article published on 15 July 2016

Ghost transmission: How large basis sets can make electron transport calculations worse

scientific article published in January 2010

Importance of backbone angles versus amino acid configurations in peptide vibrational Raman optical activity spectra

article

Increasing Magnetic Coupling through Oxidation of a Ferrocene Bridge

scientific article published on 3 December 2015

Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity

scientific article published on 09 November 2020

Influence of Radical Bridges on Electron Spin Coupling

scientific article published on 20 December 2016

Large Magnetoresistance in Single-Radical Molecular Junctions

scientific article published in August 2016

Limits of Molecular Dithienylethene Switches Caused by Ferrocenyl Substitution.

scientific article published on 3 February 2016

Local electric dipole moments: A generalized approach

scientific article published on 13 August 2016

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

scientific article

Mode-tracking based stationary-point optimization ⬇️

scientific article published on 15 June 2015

Modeling adsorbate-induced property changes of carbon nanotubes.

scientific article published on 28 February 2017

Optical and Vibrational Properties of Toroidal Carbon Nanotubes

scientific article published on 23 February 2011

Organic Radicals As Spin Filters

scientific article published on 24 March 2010

Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals

scientific article published on 26 December 2017

Photoswitching Behavior of a Cyclohexene-Bridged versus a Cyclopentene-Bridged Dithienylethene System.

scientific article

QM/MM vibrational mode tracking

scientific article published in November 2008

Quantum Chemical Calculations and Experimental Validation of the Photoclick Reaction for Fluorescent Labeling of the 5' cap of Eukaryotic mRNAs

scientific article published on 4 February 2015

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra

scientific article published on 26 January 2008

Restrained optimization of broken-symmetry determinants

article by Carmen Herrmann et al published 2009 in International Journal of Quantum Chemistry

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site

Spin–Spin interactions in polynuclear transition-metal complexes

Structural diradical character

scientific article published on 27 December 2018

Synthesis, Structures, and Magnetic Properties ofN-Trialkylsilyl-8-amidoquinoline Complexes of Chromium, Manganese, Iron, and Cobalt as well as of Wheel-Like Hexanuclear Iron(II) and Manganese(II) Bis(8-amidoquinoline)

scholarly article by Astrid Malassa et al published April 2010 in European Journal of Inorganic Chemistry

Synthesis, characterization and magnetic properties of head-to-head stacked vanadocenes

scientific article published in 2017

The Chameleonic Nature of Electron Transport through π-Stacked Systems

scientific article published on 16 June 2010

The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study

The First Photoexcitation Step of Ruthenium-Based Models for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy

article

Theoretical Study on the Spin-State Energy Splittings and Local Spin in Cationic [Re]−Cn−[Re] Complexes

Toward an automated analysis of exchange pathways in spin-coupled systems

scientific article published on 17 October 2017

Trinuclear copper(II) complexes derived from Schiff-base ligands based on a 6-amino-6-deoxyglucopyranoside: structural and magnetic characterization

scientific article

Understanding coherent transport through π-stacked systems upon spatial dislocation

scientific article published on 16 June 2010

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