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270049 VO+UE Simulation of Chemical Dynamics (2019W)

3.00 ECTS (3.00 SWS), SPL 27 - Chemie
Continuous assessment of course work


Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).


max. 25 participants
Language: German, English



First meeting: Tuesday October 1, 9:30 AM, PC-Pool 2nd floor, Institute of Theoretical Chemistry, Währinger Str. 17


Aims, contents and method of the course

1. Classical Dynamics
Equation of Motion and Force Fields
Periodic Boundary Conditions
Thermostats and Barostats
2. Enhanced-Sampling Techniques
3. Hybrid QM/MM methods
4. Introduction to Quantum Dynamics
Time-Dependent Schrödinger Equation
Correlation functions and Spectra
Interaction of Light and Matter
Numerical Approaches
5. Semiclassical approaches
Understanding the time-dependent evolution of chemical reactions on the microscopic scale.

Assessment and permitted materials

Minimum requirements and assessment criteria

Examination topics

Reading list

Association in the course directory


Last modified: Mo 30.09.2019 14:28