Faculteit  Science and Engineering 
Jaar  2022/23 
Vakcode  WMCH02805 
Vaknaam  Topics in chemistry with Python 
Niveau(s)  master 
Voertaal  Engels 
Periode  semester II a (Other part of the course depends on the availability of the guest lecturer.) 
ECTS  5 
Rooster  rooster.rug.nl 
Uitgebreide vaknaam  Topics in chemistry with Python  
Leerdoelen  At the end of the course, the student is able to: 1. Explain and mathematically describe topics in chemistry; e.g Statistical Thermodynamics, Chemical Kinetics, Spectroscopy, Quantum and/or Classical Mechanics, and Crystallography, in particular in computational context. 2. Determine appropriate numerical strategies and define a welldesigned algorithm for a given problem 3. Solve the problem by writing an efficient computer program; e.g. in Python, and analyze the stability and accuracy of the code 4. Analyze, present, and interpret the results/data produced by the Python code in a written report 

Omschrijving  The course aims to teach students how to solve, analyze, present, and interpret chemistry related problems using a computer. The lectures focus on explaining various topics in chemistry, e.g. understanding and calculation of the predictable statistical behaviour of assemblies of large numbers of identical molecules, reaction rates, rate laws, spectra decomposition, crystal structure and latices, as well as new programming language, i.e. Python. During the computer Practical Work sessions students will subsequently practice applying these concepts in the computer practicals, will further learn the new programming techniques, and will write small Python programs, demonstrating their ability to correctly and efficiently solve a specific problem using computer. The practical sessions involve importing, visualizing, analysing, and processing theoretical and/or experimental data.  
Uren per week  
Onderwijsvorm 
Hoorcollege (LC), Opdracht (ASM), Practisch werk (PRC)
(Workload: Lecture 8 hrs, Practical 16 hrs, Assignment 80 hrs, Self study 36 hrs) 

Toetsvorm 
Opdracht (AST), Presentatie (P), Verslag (R)
(The grade is based on the Assignment (20%), Report (70%), Oral Presentation (10%). The maximum number of points (#P) is 100. The grade is computed as #P/10 and is then rounded to the nearest 0.5 (except 5.5). All partial grades should be ≥ 5.5.) 

Vaksoort  master  
Coördinator  Prof. Dr. S.S. Faraji  
Docent(en)  Prof. Dr. W.R. Browne ,Prof. Dr. S.S. Faraji ,dr. R.W.A. Havenith  
Verplichte literatuur 


Entreevoorwaarden  The course unit assumes prior knowledge acquired from a bachelor degree in Chemistry  
Opmerkingen  
Opgenomen in 
