Inhalt
[ 290GESKCCHK18 ] KV Computational Chemistry
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| Workload |
Education level |
Study areas |
Responsible person |
Hours per week |
Coordinating university |
| 1,5 ECTS |
B3 - Bachelor's programme 3. year |
Chemistry |
Matthias Bechmann |
1 hpw |
Johannes Kepler University Linz |
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| Detailed information |
| Original study plan |
Bachelor's programme Chemistry and Chemical Technology 2025W |
| Learning Outcomes |
Competences |
| Students will understand and be able to apply, and explain the following:
• knowledge of quantum chemical methods, including Hartree-Fock, post-Hartree-Fock, and density functional theory (DFT)
• understanding of molecular mechanics, force fields, and potential energy surfaces
• proficiency in using computational chemistry software packages like ORCA
• ability to perform geometry optimizations, transition state searches, and conformational analysis
• skills in conducting molecular dynamics simulations
• capability to calculate molecular properties and spectroscopic data
• proficiency in presenting findings verbally and in writing
• ability to carry out independent research projects in computational chemistry
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| Skills |
Knowledge |
| Upon completion of the course they will be able to
• know, understand and apply quantum chemical methods, including Hartree-Fock, post-Hartree-Fock methods, and density functional theory (DFT) (k1, k2, k3)
• know, understand and apply the basics of molecular mechanics and force fields (k1, k2, k3)
• principles of potential energy surfaces, conformational search, and optimization techniques (k1, k2, k3)
• performing geometry optimizations and transition state searches (k1, k2, k3, k4)
• conducting conformational analysis (k1, k2, k3)
• calculating molecular properties and spectroscopic data (k1, k2, k3, k4)
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Underlying concepts and mechanistic details of
• quantum chemical methods, including Hartree-Fock, post-Hartree-Fock methods, and density functional theory (DFT)
• molecular mechanics and force fields
• potential energy surfaces, conformational search, and optimization techniques
• ab initio approaches, semi-empirical methods, and empirical force fields
• molecular dynamics simulations, both classical and ab initio
• techniques for studying biomolecules, including proteins and nucleic acids
• geometry optimizations and transition state searches
• calculation of molecular properties and spectroscopic data
• application of computational methods to real-world chemical problems
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| Criteria for evaluation |
- oral exam
- project report
- peer review of project report
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| Methods |
- lectures
- tutorials
- exercises
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| Language |
English |
| Changing subject? |
No |
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| On-site course |
| Maximum number of participants |
25 |
| Assignment procedure |
Direct assignment |
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