This talk is to show the base theory and application especially on reaction modeling, UV-VIZ spectroscopy and more using TURBOMOLE.
This seminar will introduce BIOVIA TURBOMOLE, a powerful and efficient quantum chemistry software package that is widely used for accurate molecular modeling. After providing an overview of its theoretical foundations and capabilities, we will demonstrate how to model a chemical reaction using the TmoleX graphical user interface. This hands-on example will guide participants through the essential steps of building molecular structures, performing geometry optimizations, and exploring reaction pathways within an intuitive environment.
The second part of the seminar will focus on spectroscopy and highlight the range of available methods in BIOVIA TURBOMOLE. We will discuss methods for calculating spectroscopic properties, particularly UV/Vis spectra, using various computational techniques. This includes an overview of method selection, accuracy considerations, and typical use cases in research and industry.
Finally, we will discuss scripting and automation, which are essential for conducting large-scale studies efficiently. Topics include setting up batch calculations, ensuring numerical stability and reproducibility, and avoiding common pitfalls. We will demonstrate how to integrate BIOVIA TURBOMOLE into automated workflows using tools such as Pipeline Pilot, Python, and other frameworks to enable scalable, robust computational pipelines.
