| Educational guide Faculty of Chemistry |
english |
| Synthesis, Catalysis and Molecular Design (2013) |
 Subjects |
| COMPUTATIONAL MODELLING IN CATALYSIS AND MATERIALS SCIENCE |
| Contents |
| IDENTIFYING DATA | 2013_14 |
| Subject | COMPUTATIONAL MODELLING IN CATALYSIS AND MATERIALS SCIENCE | Code | 13685211 | |||||
| Study programme |
|
Cycle | 2nd | |||||
| Descriptors | Credits | Type | Year | Period | ||||
| 4.5 | Optional | Only annual |
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| Competences | Learning aims | Contents |
| Planning | Methodologies | Personalized attention |
| Assessment | Sources of information | Recommendations |
| Topic | Sub-topic |
| 1. Structure-activity relationships: Descriptors. Quantitative relationships (QSAR) and other linear reactions. 3D-QSAR, CoMFA (Comparative Field Analysis) method. Data mining. |
|
| 2. Potential energy surfaces: Stationary points. Location of minimums and transition states. Conformational analysis. Sampling techniques. |
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| 3. Mechanical statistics. The ideal gas, rigid rotator and harmonic oscillator approaches. Contributions to the partition function. Thermodynamic properties. |
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| 4. Simulation techniques. The Molecular Mechanics (MM) energy. Classic and ab initio molecular dynamics. Monte-Carlo method. |
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| 5. Solvation: Continuum and explicit models. |
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| 6. Periodic Mèthods: Symmetry. Band Theory. Computer programs. Applications | |
| 7. Kinetic analysis of the reaction. Microkinetic analysis. Monte Carlo kinetic approach. |
