Topics in chemistry with Python

Faculteit Science and Engineering
Jaar 2022/23
Vakcode WMCH028-05
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 well-designed 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
Titel Auteur ISBN Prijs
Python Projects for Beginners: A Ten-Week Bootcamp Approach to Python Programming Connor P. Milliken 978-1484253540
Entreevoorwaarden The course unit assumes prior knowledge acquired from a bachelor degree in Chemistry
Opmerkingen
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry  (Courses available for specializations) - semester II a verplicht
MSc Chemistry: Erasmus Mundus Theoretical Chemistry and Computing Modelling  (Core Programma) 1 semester II a verplicht
MSc Chemistry: Science, Business and Policy  (Electives) - semester II a keuze
MSc Nanoscience  (Optional Courses) - semester II a keuze