Doreen Mollenhauer (D Mollenhauer)

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 20

Top Topics

Density Functional Theory

High Efficiency

Gold Nanoparticles

Energy Transfer

Top Venues

Journal of computational chemistry

Physical chemistry chemical physics : PCCP

The journal of physical chemistry letters

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Andreas J Achazi, Xhesilda Fataj, Philip Rohland, Martin D Hager, Ulrich S Schubert, Doreen Mollenhauer
Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes. Journal of computational chemistry (2024)
Andreas J Achazi, Xhesilda Fataj, Philip Rohland, Martin D Hager, Ulrich S Schubert, Doreen Mollenhauer
Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes. Journal of computational chemistry 45 (14) (2024)
Qigang Zhong, Jannis Jung, Daniel Kohrs, L Alix Kaczmarek, Daniel Ebeling, Doreen Mollenhauer, Hermann A Wegner, André Schirmeisen
Deciphering the Mechanism of On-Surface Dehydrogenative C-C Coupling Reactions. Journal of the American Chemical Society (2024)
Sebastian Schwan, Benjamin D Klee, Niklas Rinn, Peter Richard Schreiner, Stefanie Dehnen, Wolf-Christian Pilgrim, Doreen Mollenhauer
Theoretical Investigations and Comparisons of the Amorphous Structures of Adamantane-like Cluster Materials Utilizing Molecular Dynamics Simulations. Journal of chemical theory and computation (2024)
Qigang Zhong, Jannis Jung, Daniel Kohrs, L Alix Kaczmarek, Daniel Ebeling, Doreen Mollenhauer, Hermann A Wegner, André Schirmeisen
Deciphering the Mechanism of On-Surface Dehydrogenative C-C Coupling Reactions. Journal of the American Chemical Society 146 (3) (2024)
Evanie Franz, Jannis Jung, Anne Kunz, Hermann A Wegner, Olaf Brummel, Doreen Mollenhauer, Joerg Libuda
How Adsorption Affects the Energy Release in an Azothiophene-Based Molecular Solar-Thermal System. The journal of physical chemistry letters 14 (6) (2023)
Evanie Franz, Jannis Jung, Anne Kunz, Hermann A Wegner, Olaf Brummel, Doreen Mollenhauer, Joerg Libuda
How Adsorption Affects the Energy Release in an Azothiophene-Based Molecular Solar-Thermal System. The journal of physical chemistry letters (2023)
Jan-Niclas Luy, Pascal Henkel, Daniel Grigjanis, Jannis Jung, Doreen Mollenhauer, Ralf Tonner
Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis. Journal of computational chemistry (2022)
Sebastian Schwan, Andreas J Achazi, Ferdinand Ziese, Peter Richard Schreiner, Kerstin Volz, Stefanie Dehnen, Simone Sanna, Doreen Mollenhauer
Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions. Journal of computational chemistry 44 (7) (2022)
Sebastian Schwan, Andreas J Achazi, Ferdinand Ziese, Peter Richard Schreiner, Kerstin Volz, Stefanie Dehnen, Simone Sanna, Doreen Mollenhauer
Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions. Journal of computational chemistry (2022)
Pascal Henkel, Stefan Zahn, Janine Lorenz, Timo Jacob, Juergen Janek, Doreen Mollenhauer
Temperature-dependent Li vacancy diffusion in Li 4 Ti 5 O 12 by means of first principles molecular dynamic simulations. Physical chemistry chemical physics : PCCP 24 (9) (2022)
Pascal Henkel, Doreen Mollenhauer
Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of lithium phosphorus oxynitride. Journal of computational chemistry 42 (18) (2021)
Pascal Henkel, Juergen Janek, Doreen Mollenhauer
Influence of the POuN4-u structural units on the formation energies and transport properties of lithium phosphorus oxynitride: a DFT study. Physical chemistry chemical physics : PCCP 23 (39) (2021)
Dennis S Pietruschka, Bharti Kumari, Gerd Buntkowsky, Torsten Gutmann, Doreen Mollenhauer
Mechanism of Heterogenization of Dirhodium Catalysts: Insights from DFT Calculations. Inorganic chemistry 60 (9) (2021)
Adrian Schürmann, Bjoern Luerßen, Doreen Mollenhauer, Juergen Janek, Daniel Schröder
Singlet Oxygen in Electrochemical Cells: A Critical Review of Literature and Theory. Chemical reviews 121 (20) (2021)
S Schwan, D Schröder, H A Wegner, J Janek, Doreen Mollenhauer
Substituent Pattern Effects on the Redox Potentials of Quinone-Based Active Materials for Aqueous Redox Flow Batteries. ChemSusChem 13 (20) (2020)
Katharina Hanau, Sebastian Schwan, Moritz R Schäfer, Marius J Müller, Christof Dues, Niklas Rinn, Simone Sanna, Sangam Chatterjee, Doreen Mollenhauer, Stefanie Dehnen
Towards Understanding the Reactivity and Optical Properties of Organosilicon Sulfide Clusters. Angewandte Chemie (International ed. in English) 60 (3) (2020)
Aleksandr Zaichenko, Daniel Schröder, Juergen Janek, Doreen Mollenhauer
Pathways to Triplet or Singlet Oxygen during the Dissociation of Alkali Metal Superoxides: Insights by Multireference Calculations of Molecular Model Systems. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (11) (2020)
Olena Lenchuk, Philipp Adelhelm, Doreen Mollenhauer
New insights into the origin of unstable sodium graphite intercalation compounds. Physical chemistry chemical physics : PCCP 21 (35) (2019)
Olena Lenchuk, Philipp Adelhelm, Doreen Mollenhauer
Comparative study of density functionals for the description of lithium-graphite intercalation compounds. Journal of computational chemistry 40 (27) (2019)