CHE 103

Einführung in die Informatik für Studierende der Chemie und Biochemie

Lecture

Thursday 09:00-09:45

Exercise Sessions:

Monday Exercise Session: Room Y13-E-71
08:00-09:45, until 21.05.

Thursday Exercise Session: Room Y13-E-71
10:15-12:00

Friday Exercise Session: Room Y13-E-71
10:15-12:00

This course focuses on information technology literacy for chemistry, highlighting resources available for basic chemical modeling and data analysis, including:
Familiarity with the scientific literature and the ability to evaluate diverse sources of scientific information. The course will aim to train students to indentify, acquire, and use information coming from relevant scientific data resources, the internet, and media in general,with a special emphasis in developing skills for a critical evaluation.

Familiarity with basic molecular structure and the ability to evaluate reliability of data models. Molecular modeling using computer-based
techniques for building, representing, and manipulating structures of molecules, crystals, nanostructures, as well as associated properties, will be covered. The course will aim to introduce the basic hierarchy of computational modeling methods for searching, rationalizing, and predicting structure and reactivity of molecular systems. The course will provide the basics necessary to choose the correct "tool" for typical chemistry problems.

Constructive analysis of chemical data. To facilitate computer-oriented organization, analysis, and interpretation of quantitative data, elementary statistics topics will be covered, such as: normal distribution, standard deviation, confidence intervals, statistical significance, experimental error, along with the concepts of precision and accuracy. Examples of presenting and analyzing quantitative data using graphical techniques will be discussed based on tools such as Xmgrace, gnuplot, EXCEL. Additional relevant aspects of Excel, such as spreadsheet reliability, spreadsheet math, graphical and numerical analysis will becovered.

Lecture Materials