Prof. Dr. Doreen Mollenhauer
Projects as principal investigator
1 of 2
- FOR 5499 TP - Molekulares Management von Sonnenenergie - Chemie von MOST-Systemen - Teilprojekt: Computergestützte Modellierung katalytischer Prozesse und Screening-Verfahren von MOST-Verbindungen
01/09/2023 - 31/08/2027
German Research Foundation (DFG) - FOR 2824 TP - Amorphe molekulare Materialien mit extrem nichtlinearen optischen Eigenschaften - Teilprojekt: Modellierung von Clusterstrukturen und -eigenschaften verschiedener Längenskalen
01/01/2023 - 31/12/2025
German Research Foundation (DFG) - SPP 2370 TP - Verknüpfung von Katalysatoren, Mechanismen und Reaktorkonzepten für die Umwandlung von Distickstoff durch elektrokatalytische, photokatalytische und photoelektrochemische Methoden ("Nitroconversion") - Teilprojekt: Exploration der Protonenleitfähigkeit in Festkörperelektrolyten für effiziente elektrochemische Niedertemperatur-Ammoniak-Synthese
01/10/2022 - 31/12/2025
German Research Foundation (DFG) - SPP 2248 TP OrgBatt - Polymer-basierte Batterien - Teilprojekt: Entwicklung neuer redoxaktiver Polymere auf Basis von Benzimidazol, Benzoxazol und Benzothiazol – ein kombinierter theoretischer und experimenteller Screening-Ansatz
01/11/2020 - 31/01/2024
German Research Foundation (DFG) - FOREST II - Neuartige Lignin-basierte Elektrolyte für den Einsatz in Redox-Flow-Batterien (FOREST II); Teilvorhaben 7: Quantenmechanische Berechnungen und Degradationsmechanismen
01/08/2020 - 31/12/2023
Federal Ministry of Food and Agriculture (BMLEH, BMEL)
Projects as co-investigator or project member
- Molekulare Mechanismen der C-C Kopplungsreaktionen: Ein mikroskopischer Einblick in die 'on-surface' chemischen Bindungsprozesse
01/06/2019 - 31/08/2022
German Research Foundation (DFG) - SURMEC - Molekulare Mechanismen der C-C Kopplungsreaktionen: Ein mikroskopischer Einblick in die 'on-surface' chemischen Bindungsprozesse
21/11/2018 - 31/12/2021
German Research Foundation (DFG) - GRK 2204 - Substitutionsmaterialien für nachhaltige Energietechnologien
15/05/2018 - 31/03/2022
German Research Foundation (DFG) - GRK 2204 - Substitutionsmaterialien für nachhaltige Energietechnologien
01/01/2018 - 30/09/2020
German Research Foundation (DFG) - GRK 2204 - Substitutionsmaterialien für nachhaltige Energietechnologien
01/04/2016 - 30/09/2020
German Research Foundation (DFG)
Publications
2 of 5
- Cluster-Glass for Low-Cost White-Light Emission (2022)
- Advanced Materials
Journal article - Octave-spanning emission across the visible spectrum from single crystalline 1,3,5,7-tetrakis-(p-methoxyphenyl)adamantane (2022)
- Optical Materials Express
Journal article - Temperature-dependent Li vacancy diffusion in Li4Ti5O12 by means of first principles molecular dynamic simulations (2022)
- Physical Chemistry Chemical Physics
Journal article - Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Nonlinear Optics (2022)
- Journal of Physical Chemistry C
Journal article - Unraveling the Electrochemistry of Verdazyl Species in Acidic Electrolytes for the Application in Redox Flow Batteries (2022)
- Chemistry of Materials
Journal article - A Mechanistic Study on the Reaction of Non-Heme Diiron(III)-Peroxido Complexes with Benzoyl Chloride (2021)
- European Journal of Inorganic Chemistry
Journal article - Amorphous Molecular Materials for Directed Supercontinuum Generation (2021)
- ChemPhotoChem
Journal article - Influence of the POuN4-u structural units on the formation energies and transport properties of lithium phosphorus oxynitride: a DFT study (2021)
- Physical Chemistry Chemical Physics
Journal article - Mechanism of Heterogenization of Dirhodium Catalysts: Insights from DFT Calculations (2021)
- Inorganic Chemistry
Journal article - Singlet Oxygen in Electrochemical Cells: A Critical Review of Literature and Theory (2021)
- Chemical Reviews
Journal article - Synthesis and characterization of copper complexes with tripodal ligands bearing amino acid groups (2021)
- Journal of Inorganic and General Chemistry
Journal article - Towards Understanding the Reactivity and Optical Properties of Organosilicon Sulfide Clusters (2021)
- Angewandte Chemie International Edition
Journal article - Uncertainty of exchange-correlation functionals in density functional theory calculations for lithium-based solid electrolytes on the case study of lithium phosphorus oxynitride (2021)
- Journal of Computational Chemistry
Journal article - Pathways to Triplet or Singlet Oxygen during the Dissociation of Alkali Metal Superoxides: Insights by Multireference Calculations of Molecular Model Systems (2020)
- Chemistry - A European Journal
Journal article - Substituent Pattern Effects on the Redox Potentials of Quinone-Based Active Materials for Aqueous Redox Flow Batteries (2020)
- Chemistry-Sustainability-Energy-Materials
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