| Educational guide School of Chemical Engineering |
english |
| Nanoscience, Materials and Processes: Chemical Technology at the Frontier |
 Subjects |
| INTRODUCTION TO COMPUTATIONAL CHEMISTRY |
| Contents |
| IDENTIFYING DATA | 2019_20 |
| Subject | INTRODUCTION TO COMPUTATIONAL CHEMISTRY | Code | 20705204 | |||||
| Study programme |
|
Cycle | 2nd | |||||
| Descriptors | Credits | Type | Year | Period | ||||
| 6 | Optional | |||||||
| Competences | Learning aims | Contents |
| Planning | Methodologies | Personalized attention |
| Assessment | Sources of information | Recommendations |
| Topic | Sub-topic |
| 1. Computational software and graphical user interfaces. | Visualizers and Builders |
| 2. Classical versus quantum methods | Molecular mechanics. Ab initio methods. Semiempirical methods. DFT methods. |
| 3. Molecular structure and energy in gas phase. | Potential energy surfaces. Characterization of stationary points. |
| 4. Analysis of the potential energy surface. | Vibrational analysis. IR and Raman spectroscopies. Basic thermodynamic functions. |
| 5. Reactivity. | Transition state theory. Algorithms and strategies for locating transition states. Selectivity. Enantioselectivity. |
| 6. Calculation of the energy in complex systems. | Solvation effects. Large size molecules. Hybrid methods. |
| 7. Classical molecular dynamics. | Conformational analysis. Molecular simulations. |
| 8. Advanced spectroscopies and other properties | UV, CD, NMR. pK. Redox potentials. |
| 9. Analysis of results (I) | Molecular orbital diagrams. Population analysis. Natural orbitals (NBO). Qualitative theories. Woodward-Hoffmann rules. Interaction energy decomposition schemes. |
| 10. Analysis of results (II) | Visualization of molecular functions (electronic density, electrostatic potential). Introduction to the theory of atoms in molecules (AIM). |
| 11. Introduction to Linux and script programming. | Basic Linux commands. Queueing systems. Shell scripts. |
