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  1. Friedrich-Alexander-Universität
  2. Naturwissenschaftliche Fakultät
  3. Department Chemie und Pharmazie

Department of Chemistry and Pharmacy

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Müller Group

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Müller Group

Prof. Dr. Carolin Müller

Prof. Dr. Carolin Müller

Computer Chemistry Center

Assistant professors

Address

Nägelsbachstraße 2591052 Erlangen

Contact

  • Email: carolin.cpc.mueller@fau.de
  • Phone: +49 9131 85 -20406

Section

Theoretical and Computer Chemistry

Research areas

Icon Energy

Molecular Materials: Energy

Molecular and material modeling for solar energy conversion

Modeling excited-state processes and reactions triggered by light absorption or energy transfer

Icon Research Area Information

Molecular Materials: Information

Creation of computational chemistry databases

Machine learning for molecular and material design

Icon Sustainability

Molecular Materials: Sustainability

Efficient workflows for predicting photoinduced processes and reactions

Member of:

FAU Profile Center New Materials and Processes (FAU NMP)

FAU Profile Center Solar (FAU Solar)

FAU Competence Center Engineering of Advanced Materials (FAU EAM)

Computer Chemistry Center (CCC)

 

Research Focus

The research in Prof. Carolin Müller’s Computational PhotoChemistry Group focuses on the fascinating field of light-induced physical processes and chemical reactions, ranging from electron transfer processes to isomerization. By using advanced computational methods, the mechanisms behind photoinduced phenomena are revealed. A central focus is on the control and optimization of light-driven processes to achieve increased reactivity and efficiency. This research direction is interdisciplinary in nature and not only combines approaches from quantum chemistry and chemoinformatics, but also works closely with experimental, spectroscopic research groups.

  • Excited-state phenomena: Unraveling structure-property relationships across dimensions


    (Third Party Funds Group – Sub project)
    Overall project: SFB 1719: Next-generation printed semiconductors: Atomic-level engineering via molecular surface chemistry
    Term: 1. October 2025 - 30. June 2029
    Funding source: DFG / Sonderforschungsbereich (SFB)
    Abstract
    Project M2 is devoted to the development and application of approaches to elucidate and predict excited  state phenomena in aggregates of varying numbers of atoms and molecules. This includes studying model systems throughout the molecular precursor-to-material pathway, from individual atoms and molecules to aggregates and extended systems such as two-dimensional (2D) materials on different length-scales (e.g., monolayers or multilayers), assembled molecules (e.g., dimers or monolayers), and molecules adsorbed or covalently bonded on surfaces. The primary focus will be on transition metal dichalcogenides, V-VI chalcogenides, and perovskites for materials, and photoswitches for molecular systems. To address this challenge, we will use a combination of ab initio quantum chemical methods, such as time-dependent density functional theory and many-body perturbation theory, along with data science techniques. This approach will help us to explore structure- and size-dependent properties of excited state phenomena, including electronic absorption and emission spectra and the yield and rate of certain photoinduced processes. The developed procedures will be critically validated through close collaboration with experimental spectroscopic projects, reinforcing our understanding of how certain structures determine the excited state properties of materials.
    →More information
  • Navigating the Odyssey of Photochemistry: Charting Efficient Strategies for the Prediction and Optimization of Light-Induced Triplet Energy Transfer Reactions


    (Third Party Funds Single)
    Term: 1. February 2025 - 31. January 2031
    Funding source: Stiftungen
    URL: https://hector-fellow-academy.de/spitzenforschung/hector-rcd-awardees/carolin-mueller/
    →More information
  • PRISM: Photochemical Rules and Insights for Systematic Modeling


    (FAU Funds)
    Term: 1. December 2024 - 31. December 2025
    →More information
  • Eco-PhotoCompute - Crafting Sustainable Strategies for Computational Photochemistry


    (FAU Funds)
    Term: 15. July 2024 - 15. July 2025
    →More information
Friedrich Alexander University Erlangen-Nürnberg
Department of Chemistry and Pharmacy

Nikolaus-Fiebiger-Str. 10
91058 Erlangen
Germany
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