Theoretical and Computational Chemistry

Tilhører studiet:
Molecular Sciences - master

Theoretical and Computational Chemistry

Tilhører studiet:
Molecular Sciences - master
Application deadline
1. December
How to apply?

Theoretical and Computational Chemistry is a great specialization for you if you want to use or develop chemical theory or computational chemistry software to work on research questions in chemistry and biological chemistry. In this specialization, the computer is your laboratory and you can learn about chemistry at a fundamental, quantum-mechanical level. This discipline is one of three specializations offered in the Master's Degree Progam in Molecular Sciences.

Questions about the study

Profilbilde Renate Lie Larsen
Renate Lie Larsen

Senior executive officer, student administration, purchaser, Department of Chemistry,

Luca Frediani

Professor, Theoretical and Computational Chemistry, Hylleraas Centre for Quantum Molecular Sciences

Theoretical and computational chemistry is indispensable in chemical research and is widely applied to assist in the design of new compounds, to understand chemical reactions and reactivity, to interpret experimental spectroscopic findings and to analyze biological data. This kind of chemistry can be used in situations where experimental work is difficult or expensive, for example if you want to screen a large number of candidate molecules for a drug to treat a disease. It can also be studied on its own to better understand fundamental topics in chemistry at a quantum-mechanical level, or it can be used in closer collaboration with laboratory work to guide, predict and interpret experiments in e.g. biochemistry and medicine. Much of computational chemistry takes place on high-performance computing systems and you will therefore get the opportunity to use modern supercomputers in this specialization.

Your master thesis project in Theoretical and Computational Chemistry could entail implementing a novel chemical scientific computing tool with C, C++, Fortran or Python. It could involve a more theoretical topic and be based in quantum chemistry, or it could be purely applied, using computational tools to study a research question. You can even combine aspects from all of these categories! Some possible topics are the 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, and the study of heavy and superheavy elements.

Through work on the master thesis and the other courses in this program, you will get a chance to consider chemistry at a fundamental and computational level. You can also become competent in scientific programming and scripting, working with high-performance computing systems, and using computational modeling as a research method. Many of these skills are useful in both an academic and a non-academic career.

Term 10 ects 10 ects 10 ects
First semester (Autumn)
KJE-3001 Interdiciplinary molecular sciences: From quantum mechanism to medicine
KJE-3102 Computational chemistry
Second semester (Spring)
Elective course
Elective course
Third semester (Autumn)
Fourth semester (Spring)
More information:
See page 9 in the Study plan

You can be qualified if you have a Bachelor degree in:

  • Chemistry
  • Biochemistry*
  • Molecular sciences*
  • Mathematics*
  • Physics*

*with a minimum of 30 ECTS in chemistry.

Bachelor's degrees within other related areas may be considered on an individual basis.

For more information regarding admission requirements, see Admission requirements for Master in Molecular Sciences.

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