Theoretical Methods for Condensed Matter
Modul MCh WP 12
- Lecturers: Stefan Grimme, Barbara Kirchner, Thomas Bredow, Luke Wylie
- Downloads
- Registration
- Until 30.09. via Email: bredow@thch.uni-bonn.de
- Requirements: passed Module MCh 1.4
- First meeting on Monday October 10 at 16:00
- Max. no. of participants: 20
- Examination
- Prerequisite:
passed practical part (protocols until February 1) - Oral examination (100 %)
Mid February / Mid March
- Prerequisite:
- Lectures from 12/10–15/12/2019, 3 parts
- Wednesday 12:15 – 13:45
- Thursday 10:15 – 11:45
- Practical course: 3 parts within 22/10/2022 and 23/12/2022
- CIP pools of MCTC (2.008 and 3.007), Beringstr.4
- Most probably in presence (external access (ssh) possible)
- Flexible supervision by group members
- Computer experiments:
- Part 1 (Prof. Kirchner/ Dr. Wylie):
- Continuum models
- Explicit solvation
- Effect of force-field parameters on the simulation
- Reactions in solvent
- Part 2 (Prof. Grimme):
- SAPT calculations for small systems
- Supermolecular calculations with correlated methods
(MP2, CCSD(T)) - DFT-D3- and DFT-NL calculations of molecules in solution
- Calculation of molecular crystals
- Part 3 (Prof. Bredow):
- Structure optimization of simple solids
- Calculation of phase stabilities
- Calculation of surface energies
- Adsorption of small molecules
- Part 1 (Prof. Kirchner/ Dr. Wylie):