Several years of experience with DFT, semiempirical and wave function methods for calculation of geometric and electronic structures of small and medium sized transition metal complexes as well as proteins. Focus on calculation of spectroscopic properties such as parameters for vibrational, optical, X-ray, EPR, NMR and Mößbauer spectroscopy.
Capable of setting up and using a wide array of computational chemistry packages (ORCA, Gaussian, Molpro, Turbomole, MRCC, Psi4, Amber) and analyzing as well as visualizing the results (PyMol, VMD, Avogadro, Chemcraft, matplotlib) for presentation.
Experience in scripting, data analysis, visualization, writing command-line tools, GUIs and contributions to a larger-scale project.
Learning to broaden my horizon and challenge myself as a programmer. Using for writing high-performance command-line tool for processing PDB files. Capable of writing testable, maintainable tools and contributing to community libraries.
Basic knowledge of HTML5 and CSS, capable of creating or editing and styling static web pages.
Experience with git-based development workflows as a solo developer or in a small team. Familiar with GitHub, Gitlab or Codeberg as code forges.
Foundational knowledge of functionality and first experiences with running and managing containers for personal server use.
Familiar with Linux and Windows as main operating systems and able to perform routine computing tasks with both and non-routine tasks with Linux. Used to setting up and maintaining a development environment on Linux.