Co-Founder

• Apr 2021 - Present

Computational Chemistry Intern

• Aug 2022 - Jan 2023

Benchmarking the performance and accuracy of DFT methods as implemented in various software packages (Gaussian, Psi4), Neural Network potentials, and semi-empirical methods (xTB) for fast, accurate, and robust prediction of torsion profiles of drug-like molecules. Benchmarking the performance and accuracy of DFT methods as implemented in various software packages (Gaussian, Psi4), Neural Network potentials, and semi-empirical methods (xTB) for fast, accurate, and robust prediction of torsion profiles of drug-like molecules.

Visiting Graduate Researcher

• Mar 2022 - Aug 2022

Visiting Graduate Researcher in Prof. Dr. Houk group. DFT, CASSCF, and Quasidynamics investigations of reactions that violate the Woodward-Hoffmann rules. Visiting Graduate Researcher in Prof. Dr. Houk group. DFT, CASSCF, and Quasidynamics investigations of reactions that violate the Woodward-Hoffmann rules.

Research Intern

• Feb 2022 - May 2022

Research intern in Prof. Dr. Vivie-Riedle group. Benchmarking of performance of various force-fields based on excitation energies of Chlorophyll a. Analysis of molecular dynamics trajectories with Python (NumPy, Pandas, MDAnalysis, Matplotlib, Seaborn). Conformer sampling with metadynamics. DFT/MRCI QM/MM calculations of absorption properties of Chlorophyll a. Research intern in Prof. Dr. Vivie-Riedle group. Benchmarking of performance of various force-fields based on excitation energies of Chlorophyll a. Analysis of molecular dynamics trajectories with Python (NumPy, Pandas, MDAnalysis, Matplotlib, Seaborn). Conformer sampling with metadynamics. DFT/MRCI QM/MM calculations of absorption properties of Chlorophyll a.

Research Assistant

• Jun 2021 - Mar 2022

Research Assistant in Prof. Dr. Neese group. Investigation of Photosystem II in cyanobacteria. The structure, excited states, oxidation potentials, dynamical, and spectroscopic properties are studied with state-of-the-art ab-initio methods and molecular dynamics. Investigation of magnetic properties of dimeric transition metal complexes using BS-DFT, CASSCF-NEVPT2, DCD-CAS(2), and CASSCF-DMRG methods. Research Assistant in Prof. Dr. Neese group. Investigation of Photosystem II in cyanobacteria. The structure, excited states, oxidation potentials, dynamical, and spectroscopic properties are studied with state-of-the-art ab-initio methods and molecular dynamics. Investigation of magnetic properties of dimeric transition metal complexes using BS-DFT, CASSCF-NEVPT2, DCD-CAS(2), and CASSCF-DMRG methods.

Research Assistant

• Nov 2020 - May 2021

Research Assistant in Prof. Dr. Frank group. Involved in the project dedicated to the investigation of the electrolysis of wastewater with dissolved organic compounds by means of Carr-Parrinello Molecular Dynamics. Analysed the data, used Bash scripting. Ended with writing a scientific publication based on the results of conducted research. Research Assistant in Prof. Dr. Frank group. Involved in the project dedicated to the investigation of the electrolysis of wastewater with dissolved organic compounds by means of Carr-Parrinello Molecular Dynamics. Analysed the data, used Bash scripting. Ended with writing a scientific publication based on the results of conducted research.

Research Assistant

• Oct 2019 - Dec 2019

Research Assistant in Prof. Dr. Knochel group. Involved in the project dedicated to the transition metals catalyzed cyclization of haloacetals. Used NMR, MS, HPLC techniques to evaluate the product's structure and yield. Research Assistant in Prof. Dr. Knochel group. Involved in the project dedicated to the transition metals catalyzed cyclization of haloacetals. Used NMR, MS, HPLC techniques to evaluate the product's structure and yield.

Research Assistant

• Aug 2019 - Oct 2019

Research Assistant in Prof. Dr. Sarlah group. Involved in the project dedicated to the development of a new synthetic methodology by means of automated High-Throughput Experimentation. Used NMR, MS, HPLC techniques to evaluate the product's structure and yield. Research Assistant in Prof. Dr. Sarlah group. Involved in the project dedicated to the development of a new synthetic methodology by means of automated High-Throughput Experimentation. Used NMR, MS, HPLC techniques to evaluate the product's structure and yield.