2017_18
University
Rovira y Virgili
Educational guide 
School of Chemical Engineering
A A 
english 
Nanoscience, Materials and Processes: Chemical Technology at the Frontier
 Subjects
  INTRODUCTION TO COMPUTATIONAL CHEMISTRY
   Contents
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).