Theoretical and Computational Chemistry

Tilhører studiet:
Molecular Sciences - master

Theoretical and Computational Chemistry

Tilhører studiet:
Molecular Sciences - master
Application deadline
Nordic applicants: 15th of April
International applicants: 15th of November
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.

Spørsmål om studiet

Profilbilde Renate Lie Larsen
Renate Lie Larsen

Seniorkonsulent, studieadministrasjon, Innkjøper Institutt for kjemi,

Luca Frediani

Professor, Teoretisk og berengningsbasert kjemi, Hylleraas-senteret

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.

After completion of the programme, the candidate:


  • Has an overview of scientific approaches to analyse and understand natural phenomena, using theory and methods of molecular sciences.
  • Has thorough knowledge of theory and methods within at least one of the disciplines offered in the Master of Molecular Sciences programme.
  • Has advanced insight into international research and development within one of the disciplines offered in the Master of Molecular Sciences programme.
  • Has acquired advanced knowledge and understanding sufficient to enable innovation and discovery within her or his dicipline.


  • Can critically read, cite, analyse and understand scientific literature
  • Can communicate scientific information clearly and precisely, both written and oral forms.
  • Can critically produce, analyse and evaluate the quality of data, products and results generated within the chosen field of molecular sciences.
  • Can use sophisticated and advanced methods and instrumentation relevant for the chosen discipline, and interpret the results generated.
  • Has become proficient within the chosen discipline of molecular sciences, and has acquired basic tools needed to carry out independent research and to complete an advanced research project under the supervision of a supervisor.
  • Use state of the art software to model molecular structure, molecular properties or chemical processes
  • Develop and implement computational protocols to model chemical systems
  • Predict or interpret the behavior of chemical systems by making use of advanced computational infrastructure.

General competence

  • Can analyze and judge the reliability of information obtained from different sources and has a sound critical attitude towards knowledge from all sources.
  • Can apply the obtained knowledge to solve problems in natural sciences.
  • Can accomplish some independent research and communicate the research questions and results in both written and oral forms.
  • Can carry out knowledge-based evaluations of general problems in science and communicate this to the public.
  • Can accomplish research projects under guidance, e.g. under a PhD-program in molecular sciences, chemistry or related areas.

Term 10 ects 10 ects 10 ects
1st Semester (Autumn)
KJE-3002 Generic skills in molecular sciences
Elective course
Elective course
2nd Semester (Spring)
Elective course
3rd Semester (Autumn)
KJE-3002 Generic skills in molecular sciences
4th Semester (Spring)

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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