6 EC
Semester 2, period 6
5254ADCC6Y
| Owner | Master Chemistry (joint degree) |
| Coordinator | prof. dr. F.M. Bickelhaupt |
| Part of | Master Chemistry (joint degree), track Molecular Sciences, |
| Links | Visible Learning Trajectories |
Theoretical Chemistry has become an integral part of modern chemistry. Numerous properties can be computed with chemical accuracy, thus, enabling one to study or predict quantities that are hardly or not al accessible through experimental techniques. But with this, the potential of theoretical chemistry is still not exhausted. In order to design syntheses, catalysts or pharmacologically active molecules in a more rational fashion (i.e., instead of using a trial-and-error approach), it is of crucial importance to combine accuracy with solid and profound insight into the underlying mechanisms in the electronic structure. This holds true also if such investigations are done in the form of computational chemistry. Such insight can be obtained through detailed analyses of the computed wavefunction and bond energy. The purpose of this course is to acquire the skills that one needs for a minute understanding of the nature of a chemical phenomenon. Here, the molecular orbital (MO) model contained in the so-called Kohn-Sham density functional theory plays a pivotal role.
State-of-the-art research papers and review papers
Tutorials for research software
Research software ADF
Activity | Hours | |
Self study | 168 | |
Total | 168 | (6 EC x 28 uur) |
This programme does not have requirements concerning attendance (TER part B).
| Item and weight | Details |
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Final grade |
The 'Regulations governing fraud and plagiarism for UvA students' applies to this course. This will be monitored carefully. Upon suspicion of fraud or plagiarism the Examinations Board of the programme will be informed. For the 'Regulations governing fraud and plagiarism for UvA students' see: www.student.uva.nl
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