Educational guide Faculty of Chemistry |
english |
Synthesis, Catalysis and Molecular Design (2013) |
Subjects |
INTRODUCTION TO COMPUTATIONAL CHEMISTRY |
Contents |
IDENTIFYING DATA | 2023_24 |
Subject | INTRODUCTION TO COMPUTATIONAL CHEMISTRY | Code | 13685101 | |||||
Study programme |
|
Cycle | 2nd | |||||
Descriptors | Credits | Type | Year | Period | ||||
6 | Compulsory | First | AN |
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. |