Career Profile
In my career as scientist I did not only learn to effectively increase my knowledge but also how to share it. Due to my specialized field I could also acquire practical experience in programming and administration of workstations and servers. The skills I obtained during my PhD studies are also useful in other areas besides chemistry:
- (Big) Data Science: Computational chemistry demands (automatized) analysis and evaluation of big data sets.
- Market research: Most methods in computational chemistry require extensive knowledge about their area of application, (dis-)advantages and future progress/updates.
- Quality management: Each calculation yields a result - but not every result is reasonable. Therefore, knowing how to adjust each method to optimize calculation time or the quality of the results is permanently necessary.
- Project management: The only resource a theoretician depends on is time. Through effective time management I was able to work on many projects with experimentalists (Organic, Physical, Pharmaceutical and Marine Chemistry). Additionally, I issued and supervised subprojects as Bachelor’s theses.
Experiences
- Research topic: Full-dimensional photodynamics simulations
- Development of programs for semi-automized evaluation of big data sets and (global) parameter optimization
- Acquisition, coordination and completion of projects in related scientific fields
- Central organization for exercises for Mathematics for Chemists and Computational Chemistry
- Responsible lead of practical courses in Physical Chemistry for biology and pharmacy students & programming course for M.Sc. students
- Organization and execution of e-learning for Physical Chemistry classes
- Personell responsibility (student assistants; task allocation & supervision)
- Supervision and evaluation of Bachelor’s theses and research practical courses
- Providing training courses for the introduction to Computational Chemistry for members of the CRC 677 and Geomar-Biotech
- Workflow documentation
- Administration (hard- and software) of workstations and servers
- Presenting my research results at (international) conferences
- Scientific high-performance computing Used QC programs: Mopac, Molcas, Orca, Gaussian, Turbomole, Columbus, NewtonX, Tinker
- Correcting tests and excercises in Fundamentals of Physical Chemistry
- Leading an excercise group in Mathematics for Chemists
Projects
I am currently involved in projects dealing with the calculation of CD spectra for chiral macrocycles (Organic Chemistry), temperature-dependant excited state dynamics of adenine and a novel driged diazocine derivative.
The following projects are already published:
Studies of the First Electronically Excited State of 3-Fluoropyridine and its Ionic Structure by Means of REMPI, Two-Photon MATI, One-Photon VUV-MATI Spectroscopy and Franck-Condon Analysis (2021) - Highly accurate investigation on the vibronic properties of 3-fluoropyridine utlizing a new one-photon VUV-MATI setup.
Investigation of the complex vibronic structure in the first excited and ionic ground states of 3-chloropyridine by means of REMPI and MATI spectroscopy and Franck–Condon analysis (2021) - Highly accurate investigation on the vibronic properties of 3-chloropyridine.
Full-Dimensional Photodynamics of Bistable Proton Transfer Switches (2020) - Photodynamics of a larger ESIPT switch with two proton-accepting sites.
Simulations of optically switchable molecular machines for particle transport (2018) - Update of the paper from 2012 with contents of my supervised Bachelor’s theses.
Axitinib: A Photoswitchable Approved Tyrosine Kinase Inhibitor (2018) - Cooperation with WG Peifer (Pharmacy, Uni Kiel).
Full-Dimensional Excited-State Intramolecular Proton Transfer Dynamics of Salicylic Acid (2017) - First-ever of the dynamics of salicylic acid after photo-excitation.
Ultrafast dynamics of UV-excited trans-and cis-ferulic acid in aqueous solutions (2017) - Cooperation with WG Temps (Uni Kiel)
Indandiazocines: Unidirectional molecular switches (2015) - Support project for experimentalists (WG Herges, Uni Kiel). OpenAccess Journal.
Simulating a Molecular Machine in Action (2012) - QM/MM dynamics simulation of a light-driven molecular machine.