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Barbara Kirchner

Barbara Kirchner

D-Index & Metrics

Chemistry

D-Index
73
Citations
18316
World Ranking
4986
National Ranking
362

Overview

Barbara Kirchner is affiliated with the University of Bonn in Germany and has an extensive record of research primarily in chemistry, chemical engineering, and materials science. Their publication portfolio includes significant contributions to subfields such as materials chemistry, catalysis, atomic and molecular physics, spectroscopy, and organic chemistry.

Their work addresses key topics including ionic liquids properties and applications, spectroscopy and quantum chemical studies, crystallization and solubility studies, X-ray diffraction in crystallography, electrochemical analysis and applications, molecular spectroscopy and chirality, and advanced chemical physics studies.

Kirchner has authored multiple papers published in recognized journals, among which the following are notable:

  • TRAVIS-A free analyzer for trajectories from molecular simulation (2020), The Journal of Chemical Physics
  • Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics (2020), The Journal of Physical Chemistry B
  • How is CO2 absorbed into a deep eutectic solvent? (2021), The Journal of Chemical Physics
  • A General Iron-Catalyzed Decarboxylative Oxygenation of Aliphatic Carboxylic Acids (2024), Angewandte Chemie International Edition
  • Cluster Analysis in Liquids: A Novel Tool in TRAVIS (2022), Journal of Chemical Information and Modeling

Their collaborative efforts include frequent coauthorship with:

  • Oldamur Hollóczki
  • Peter Lönnecke
  • Anna K. Müller
  • Evamarie Hey-Hawkins
  • Zeno B. G. Fickenscher

Barbara Kirchner's research has been published recurrently in several journals and publication venues, including:

  • The Cambridge Structural Database
  • The Journal of Physical Chemistry B
  • The Journal of Chemical Physics
  • Physical Chemistry Chemical Physics
  • The Journal of Physical Chemistry A

Best Publications

  • TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories

    Martin Brehm;Barbara Kirchner

  • TRAVIS-A free analyzer for trajectories from molecular simulation.

    M. Brehm;M. Thomas;S. Gehrke;B. Kirchner

  • Computing vibrational spectra from ab initio molecular dynamics

    Martin Thomas;Martin Brehm;Reinhold Fligg;Peter Vöhringer

  • Characterising the Electronic Structure of Ionic Liquids: An Examination of the 1‐Butyl‐3‐Methylimidazolium Chloride Ion Pair

    Patricia A. Hunt;Barbara Kirchner;Tom Welton

  • Task-specific ionic liquid for solubilizing metal oxides

    Peter Nockemann;Ben Thijs;Stijn Pittois;Jan Thoen

  • Pnicogen bonds: a new molecular linker?

    Stefan Zahn;René Frank;Eva Hey‐Hawkins;Barbara Kirchner

  • Towards a Molecular Understanding of Cation–Anion Interactions—Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X‐ray Photoelectron Spectroscopy and Theoretical Calculations

    Till Cremer;Claudia Kolbeck;Kevin R. J. Lovelock;Natalia Paape

  • Estimating the Hydrogen Bond Energy

    Katharina Wendler;Jens Thar;Stefan Zahn;Barbara Kirchner

  • Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate.

    Wei Zhao;Frédéric Leroy;Berit Heggen;Stefan Zahn

  • Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.

    Stefan Grimme;Waldemar Hujo;Barbara Kirchner

  • Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities

    Peter Nockemann;Ben Thijs;Kris Driesen;Colin R. Janssen

  • Ionic Liquids from Theoretical Investigations

    Barbara Kirchner

  • The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions

    Patricia A. Hunt;Ian R. Gould;Barbara Kirchner

  • On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer

    Oldamur Hollóczki;Friedrich Malberg;Tom Welton;Barbara Kirchner

  • The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO−nWater Clusters

    Barbara Kirchner;Markus Reiher

  • Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1

    Martin Brehm;Henry Weber;Alfonso S. Pensado;Annegret Stark

  • Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus those in a typical salt (NaCl).

    Stefan Zahn;Frank Uhlig;Jens Thar;Christian Spickermann

  • Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide

    Miriam Kohagen;Martin Brehm;Jens Thar;Wei Zhao

  • Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

    Simone Kossmann;Barbara Kirchner;Frank Neese

  • The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids

    V. Kempter;B. Kirchner

  • On the physical origin of the cation–anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges

    Sebastian B C Lehmann;Martin Roatsch;Matthias Schöppke;Barbara Kirchner

Frequent Co-Authors

Markus Reiher
Markus Reiher ETH Zurich
Peter Nockemann
Peter Nockemann Queen's University Belfast
Agílio A. H. Pádua
Agílio A. H. Pádua École Normale Supérieure de Lyon
Ari P. Seitsonen
Ari P. Seitsonen PSL University
Jürg Hutter
Jürg Hutter University of Zurich
Evamarie Hey-Hawkins
Evamarie Hey-Hawkins Leipzig University
Christoph A. Schalley
Christoph A. Schalley Freie Universität Berlin
Jan Fransaer
Jan Fransaer KU Leuven

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