Computational and solution chemistry

Instruction is in the form of lectures, exercises, laboratory sessions, and seminars. Some parts may be in the form of video recordings. Some components are based on self-study, and it is important for students to be able to read and understand course literature in English.

The course comprises two integrated and parallel parts: computational chemistry and solution chemistry.

The computational chemistry component, which makes up half the course, includes a computational theory module and a project module, assessed separately.

The computational theory module covers the following:
- basic concepts in computational chemistry, for instance models, data structure, and coordinate types,
- brief introduction to quantum mechanics,
- Hartree-Fock theory (limited and unlimited),
- electron correlation and post-Hartree-Fock methods (CI, MPx, CC, CASSCF),
- DFT (Density Functional Theory),
- molecular properties, including potential energy surfaces, electron density, spin density, dipole moments, electrostatic potential, atomic charges, molecular orbitals and electronic transitions (UV/vis spectroscopy), vibration analysis (IR spectroscopy) and NMR spectroscopy,
- introduction to molecular mechanics and force fields,
- energy minimisation and potential energy surfaces
- introduction to simulation methods (Molecular Dynamics and Monte Carlo), and
- inclusion of solvent effects in computational chemistry.

The project module covers the following:
- introduction to computational chemistry software,
- computational exercises (for instance conformation analysis, thermodynamic analysis of reactions, transition structures, kinetic analysis, spectroscopy, and molecular properties), and
- a project assignment about a selected research problem in computational chemistry.

The project involves literature study, design of a computational strategy, execution of computations, analysis of the results, and presentation of the results in a written report and an oral presentation. The project module also includes two mandatory seminars. The first seminar provides a practical introduction to the software used in the project. The second seminar includes feedback on the individual project designs and project outlines. Active participation is mandatory for all activities included in the project module.

The solution chemistry component, which makes up half the course, includes a solution theory module (4 weeks of full-time study) and a laboratory module (4 weeks of full-time study), assessed separately.

The solution theory module covers the following:
- interactions between solvent and dissolved substance,
- classification of solvents,
- solvent effects on chemical equilibrium and reaction rates,
- solvent effects on the spectroscopy of organic substances,
- solvent polarity, and
- solvents and "green chemistry".

The laboratory module includes laboratory sessions focused on solution chemistry which include solution chemistry computations. Students are allowed to take part in laboratory sessions only after completing a safety test satisfactorily and after preparing for a specific lab activity through reading and processing instructions and appropriate parts of the course literature. The laboratory module also includes two mandatory seminars. One seminar offers the students an opportunity to practice processing and analysis of data from a laboratory experiment. The other seminar offers the students an opportunity to practice oral presentation techniques and prepare materials for an oral presentation. Active participation is mandatory for all activities included in the laboratory module.

For the project module and the laboratory module, students have to submit all reports and protocols within three weeks after the end of the course in order to receive their results the current semester. Reports and protocols submitted later will be examined as time permits, but no later than the following semester.

Progressive specialisation: A1N (has only first‐cycle course/s as entry requirements)

Education level: Master's level

Selection:

Selection is usually based on your grade point average from upper secondary school or the number of credit points from previous university studies, or both.