Specialization: Theoretical and Computational Chemistry
This discipline is one of three specializations included in the Master's Degree Progam in Molecular Sciences .
This specialization, Theoretical and Computational Chemistry, is for students who wish to focus their studies on research questions in chemistry and biological chemistry that can be addressed by a variety of scientific computing tools, such as the development and/or application of novel computational tools to simulate chemically and biologically relevant processes. Scientific computing is an indispensable tool in chemical research and is broadly applied to assist in making new compounds, interpreting reactivity, explaining molecular properties and increasing our understanding of biological data. With the aid of modern software, high-performance computers and large data storage facilities, realistic simulations or data analysis of chemical and biomolecular systems can be obtained, achieving deep insight, which might otherwise be difficult or expensive to obtain through experimental techniques.
The focus of a master project in “Theoretical and Computational Chemistry” can range from theoretical development in quantum chemistry, to the implementation of novel computational tools in the form of high performance code (Fortran/C/C++) or scripting tools (Python), or purely applied projects. Specific projects might involve simulation of chemical processes, biocatalysis and enzyme design, homogenous catalysts, complex molecular environments such as metalloenzymes and nanoparticles, development of methods for simulating established and novel spectroscopies, as well as heavy and superheavy elements.
The program will provide the candidate with competence in advanced programming, high-performance computing, scripting, and computational modeling as research methods.
|Term||10 ects||10 ects||10 ects|
|1. semester Autumn||
KJE-3001 Interdiciplinary molecular sciences: From quantum mechanism to medicine
KJE-3102 Computational chemistry
|2. semester Spring||
|3. semester Autumn||
|4. semester Spring||
See page 9 in the Study plan
|University of Freiburg||Tyskland|
|University of Hamburg||Tyskland|
|University of Santiago de Compostela||Spania|
|University of Pau and Pays de l'Adour||Frankrike|
|University of Szeged||Ungarn|
|Thomas More University of Applied Sciences||Belgia|
|Riga Technical University||Latvia|
|Philipps-University of Marburg||Tyskland|
|Maria Curie-Sklodowska University in Lublin||Polen|
|Johann Wolfgang Goethe University of Frankfurt am Main||Tyskland|