Index

Teaching

Sprechstunde/Open Office:

  • jeden Dienstag von 16:00 bis 17:00 Uhr / every Tuesday, 4:00 to 5:00 pm

Vorlesungen und Kurse/Lectures and Courses

Aktuell

Sneak Peek at the Digital Chemistry Master Module Contents
Sneak Peek at the Digital Chemistry Master Module Contents

Generelle Informationen

  • eine Liste von Lehrveranstaltungen finde Sie auf Campo
  • Material zu den Vorlesungen finden Sie auf StudOn und GitHub

Research

CPC Logo

Welcome to our group, where we explore light-induced phenomena in molecules and materials. Our main focus centers on unraveling mechanisms through the synergy of quantum chemistry and chemoinformatics complemented by spectroscopy. Our investigation spans captivating phenomena such as:

  • photocatalysis
  • photoswitching
  • photodecaging

We explore the captivating realm of light-induced processes in chemistry, from electron transfers to isomerization. Our interdisciplinary approach merges quantum chemistry, chemoinformatics, and spectroscopy. By decoding molecular reactions and pathways using advanced computational methods, we strive to unlock the secrets of photoinduced phenomena. Our mission is to guide the optimization of light-driven processes, achieving enhanced reactivity and efficiency.

 

Topic2

Quantum PhotoAlchemy

We are a group that combines the fields of quantum chemistry and machine learning to explore the mechanisms behind photochemical reactions. Our aim is to understand the unique reactivities and selectivities that arise upon photoexcitation of molecules. We use TD-DFT and MCSCF calculations, as well as non-adiabatic molecular dynamics simulations, to investigate these mechanisms. Our work involves independent research and collaborations with partners worldwide.

Topic2

Unraveling Mechanisms

In our research group, we are dedicated to tackling the intricate challenges that arise when dealing with mechanistic modeling of multivariate data, especially those exceeding three dimensions. The underlying complexities can often obscure the mechanisms at play. Our mission is clear: to unravel this complexity. We focus on extracting invaluable mechanistic insights from multivariate spectroscopic data, with a specific emphasis on time-resolved spectra. To achieve this, we harness the power of chemometric and machine learning techniques. Through methods like multivariate curve resolution, principal component analysis, and neural networks, we aim to decode the underlying mechanisms.

Topic2

Spot-On Design

Our group specializes in the challenging realm of predicting photoinduced phenomena: While machine learning architectures achieve accurate predictions, building vast chemical databases from quantum chemical reference calculations poses limitations. Our mission is to transfer knowledge gained from simulations into processing experimental data, and vice versa, enabling us to systematically calculate relevant structures. Through automated knowledge transfer between quantum chemistry and multivariate modeling of experimental data, we develop fast workflows for understanding and optimizing excited state properties. Our goal is to construct comprehensive databases and data-driven strategies for designing molecules and materials with desired excited state properties, such as optical characteristics.

CV Carolin Müller

Jun.-Prof. Carolin Müller
Carolins academic journey began at Friedrich Schiller University Jena, where she earned her Master of Science degree in chemistry in 2018. From 2018 to 2021, she delved into her doctoral studies at the same university, guided by Benjamin Dietzek-Ivanšić. After completing her doctorate, she spent a year as a postdoctoral researcher with Benjamin Dietzek-Ivanšić. Afterwards she moved to the University of Luxembourg, where she joined the Theoretical Chemical Physics group, led by Alexandre Tkatchenko, as a Feodor Lynen Postdoctoral researcher of the Alexander von Humboldt Foundation in June 2022. In November 2023, she joined the FAU Erlangen-Nürnberg as Assistant Professor for the Theory of Electronically Excited States.

Her research is about exploring the fascinating world of light-induced processes in chemistry, from the lively dance of electrons to the magical transformation of molecules. Her main focus is on generating, analysing, and archiving data related to excited states. To accomplish this, she blends the tools of quantum chemistry, chemoinformatics, and spectroscopy into a dynamic team to unlock the secrets behind these impressive light-driven phenomena.

since 11/2023 Juniorprofessor for the Theory of Electronically Excited States, Friedrich-Alexander-University Erlangen-Nuremberg, Germany
06/2022-10/2023 Feodor Lynen Postdoctoral Researcher, University of Luxembourg, Luxembourg
03/2021-05/2022 Postdoctoral Researcher, Friedrich Schiller University Jena, Germany
09/2018-02/2021 Dissertation (Dr. rer. nat), Friedrich Schiller University Jena, Germany
Thesis: Towards Operando Spectroscopy of Supramolecular Photocatalysts – A Case Study on Ru-dppz-derived Systems
08/2020 Research Stay, Lund University, Sweden
10/2016-09/2018 M. Sc. in Chemistry, Friedrich Schiller University Jena, Germany
02/2018-08/2018 Research Stay, Dublin City University, Ireland
10/2013-09/2016 B. Sc. in Chemistry, Friedrich Schiller University Jena, Germany

06/2022 – 10/2023 Feodor Lynen Research Fellowship, Alexander von Humboldt Foundation
04/2023 Thuringian Research Award 2023 (Applied Research), Federal State of Thuringia (Thüringer Ministerium für Wirtschaft, Wissenschaft und Digitale Gesellschaft)
09/2022 Albert-Weller Award, German Chemical Society (GDCh, Division of Photochemistry) and the German Bunsen Society for Physical Chemistry (DBG)
06/2022 Dissertation Award, Faculty of Chemistry and Earth Sciences, Friedrich Schiller University Jena
05/2019 – 02/2021 FCI Kekulé PhD fellowship, Fonds der Chemischen Industrie

since 2023 TeX User Group (TUG)
since 2022 German Bunsen Society for Physical Chemistry e.V. (DBG) and Young Physical Chemists (yPC) of the DBG
since 2013 Gesellschaft Deutscher Chemiker (GDCh)

Teaching

Sprechstunde/Open Office:

  • jeden Dienstag von 16:00 bis 17:00 Uhr / every Tuesday, 4:00 to 5:00 pm

Vorlesungen und Kurse/Lectures and Courses

Aktuell

Sneak Peek at the Digital Chemistry Master Module Contents
Sneak Peek at the Digital Chemistry Master Module Contents

Generelle Informationen

  • eine Liste von Lehrveranstaltungen finde Sie auf Campo
  • Material zu den Vorlesungen finden Sie auf StudOn und GitHub

About Carolin Müller

Jun.-Prof. Carolin Müller
Carolins academic journey began at Friedrich Schiller University Jena, where she earned her Master of Science degree in chemistry in 2018. From 2018 to 2021, she delved into her doctoral studies at the same university, guided by Benjamin Dietzek-Ivanšić. After completing her doctorate, she spent a year as a postdoctoral researcher with Benjamin Dietzek-Ivanšić. Afterwards she moved to the University of Luxembourg, where she joined the Theoretical Chemical Physics group, led by Alexandre Tkatchenko, as a Feodor Lynen Postdoctoral researcher of the Alexander von Humboldt Foundation in June 2022. In November 2023, she joined the FAU Erlangen-Nürnberg as Assistant Professor for the Theory of Electronically Excited States.

Her research is about exploring the fascinating world of light-induced processes in chemistry, from the lively dance of electrons to the magical transformation of molecules. Her main focus is on generating, analysing, and archiving data related to excited states. To accomplish this, she blends the tools of quantum chemistry, chemoinformatics, and spectroscopy into a dynamic team to unlock the secrets behind these impressive light-driven phenomena.

since 11/2023 Juniorprofessor for the Theory of Electronically Excited States, Friedrich-Alexander-University Erlangen-Nuremberg, Germany
06/2022-10/2023 Feodor Lynen Postdoctoral Researcher, University of Luxembourg, Luxembourg
03/2021-05/2022 Postdoctoral Researcher, Friedrich Schiller University Jena, Germany
09/2018-02/2021 Dissertation (Dr. rer. nat), Friedrich Schiller University Jena, Germany
Thesis: Towards Operando Spectroscopy of Supramolecular Photocatalysts – A Case Study on Ru-dppz-derived Systems
08/2020 Research Stay, Lund University, Sweden
10/2016-09/2018 M. Sc. in Chemistry, Friedrich Schiller University Jena, Germany
02/2018-08/2018 Research Stay, Dublin City University, Ireland
10/2013-09/2016 B. Sc. in Chemistry, Friedrich Schiller University Jena, Germany

06/2022 – 10/2023 Feodor Lynen Research Fellowship, Alexander von Humboldt Foundation
04/2023 Thuringian Research Award 2023 (Applied Research), Federal State of Thuringia (Thüringer Ministerium für Wirtschaft, Wissenschaft und Digitale Gesellschaft)
09/2022 Albert-Weller Award, German Chemical Society (GDCh, Division of Photochemistry) and the German Bunsen Society for Physical Chemistry (DBG)
06/2022 Dissertation Award, Faculty of Chemistry and Earth Sciences, Friedrich Schiller University Jena
05/2019 – 02/2021 FCI Kekulé PhD fellowship, Fonds der Chemischen Industrie

since 2023 TeX User Group (TUG)
since 2022 German Bunsen Society for Physical Chemistry e.V. (DBG) and Young Physical Chemists (yPC) of the DBG
since 2013 Gesellschaft Deutscher Chemiker (GDCh)

Publications

List of Publications

2025

2024

2023

2022

2021

2020

2019

2017

List of publications can also be found here:

Team


Head of Group

Jun.-Prof. Carolin Müller Carolin Müller, Jun.-Prof.
E-Mail:  carolin.cpc.mueller@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.201B

Isabelle Schraufstetter, secretary
E-Mail:  ccc@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.111
Phone:  09131-85-20400

Debu Halder Debabrata Halder, Postdoctoral Researcher (EAM Starting Grant)
E-Mail:  debabrata.halder@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.306

Theodor Röhrkasten Theodor Everley Röhrkasten, PhD student
E-Mail:  theodor.roehrkasten@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.306
Martina Hartinger Martina Hartinger, PhD student (FCI Kekulé Fellowship)
E-Mail:  martina.hartinger@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.306

Zhala Afandiyeva Zhala Afandiyeva, research student
E-Mail:  zhala.afandiyeva@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.306
Vipul Kumar Ambasta Vipul Kumar Ambasta, research assistant (eti)
E-Mail:  vipul.kumar.ambasta@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.306
CPC member Cansun Saglam, research/conference assistant (eti)
E-Mail:  cansun.saglam@fau.de
Office:  Computer-Chemie-Centrum (CCC), 2.306

Undergraduate and Graduate Students

CPC member Shi Wong (Chemistry, M.Sc.)
CPC member Fariba Mohammadipour (Artificial Intelligence, M.Sc.)

CPC member Tobias Werner (Chemie, B. Sc.)
CPC member Katharina Fuchs (Chemie, B. Sc.)
Connor Forster Connor Forster (Chemie, B. Sc.)

Alumni

Nathan Pierrat Nathan Pierrat, research student
E-Mail:  nathan.pierrat@ens-paris-saclay.fr
Office:  Computer-Chemie-Centrum (CCC), 2.306