Educational guide Faculty of Chemistry |
english |
Synthesis, Catalysis and Molecular Design (2013) |
Subjects |
COMPUTATIONAL MODELLING IN CATALYSIS AND MATERIALS SCIENCE |
Contents |
IDENTIFYING DATA | 2016_17 |
Subject | COMPUTATIONAL MODELLING IN CATALYSIS AND MATERIALS SCIENCE | Code | 13685211 | |||||
Study programme |
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Cycle | 2nd | |||||
Descriptors | Credits | Type | Year | Period | ||||
4.5 | Optional | AN |
Competences | Learning aims | Contents |
Planning | Methodologies | Personalized attention |
Assessment | Sources of information | Recommendations |
Topic | Sub-topic |
1. Structure-activity relationships: Dataset selection. Descriptors. Quantitative relationships (QSAR) and other linear relationships. 3D-QSAR, CoMFA (Comparative Field Analysis) method. |
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2. Potential energy surfaces: Definitions. Minimization methods. Location of transition states. Conformational search and sampling techniques. | |
3. Simulation techniques. Definitions. Molecular Dynamics (MD). Monte-Carlo method. Ab initio Molecular Dynamics (AIMD) |
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4. Periodic methods. |
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5. Kinetic analysis of the reaction. Microkinetic analysis. Monte Carlo kinetic approach. |