Theoretical chemistry

 

The track in theoretical chemistry gives the theoretical and computational tools to model and simulate chemical processes and reactions in a broad area of chemistry. Uppsala University has a strong international research profile within theoretical chemistry and the courses on the master level, including quantum chemistry, molecular dynamics, molecular quantum mechanics, and statistical thermodynamics, are given by active researchers in the area.

Programme outline in detail >> 
 

Profile courses

Computational Quantum Chemistry for Molecules and Materials, 10 credits

The course will treat different quantum-chemical computational methods that are used for the determination of e.g. the electronic properties, potential energy surfaces and structure of molecules and condensed-matter systems (solids, surfaces and liquids) of importance in chemistry. For more information - see the syllabus.

Molecular Modeling and Simulation, 5 credits

This course deals with how molecules, liquids and solids are modelled and how these models are solved with computer simulations. The major tools discussed are molecular dynamics and Monte Carlo but we will also talk about quantum mechanical/classical hybrid methods. Further we will emphasize methods to calculate the free energy in order to describe phase transitions and phase equilibrium. The course will also convey the limitations of both models and simulation methods and provide insight in some modern tools as parallel computing, random numbers and visualization.

Molecular Quantum Mechanics

This course deals with how to use quantum mechanics to formulate and solve problems in chemistry: rotation and vibration of molecules, tunneling, electron transfer and laser-molecule interaction.

Statistical Thermodynamics, 5 credits

Statistical thermodynamics is about the molecular background to thermodynamics; how e.g. spectroscopic data for a gas can help you to calculate the heat capacity, internal energy, entropy, and the equilibrium constant at different temperatures. The emphasis is on theories and models for non-ideal gases, liquids, liquid mixtures, and electrolytes, but also systems where one needs quantum statistics will be considered. For more information - see the syllabus.

Research

The research within theoretical chemistry ranges from development of novel computational tools for electronic structure and molecular dynamics to applications within biochemistry, material chemistry and chemical physics.

 

Computitional simulations makes it possible to see exactly how chemistry looks in an atomic level. Here simulations are going on in a project investigating how SO2 reacts with ceria, an powerful molecule used in car catalysts. This research can provide knowledge that makes it possible to improve catalyst in the future.