Quantum Chemistry and Materials Science

Personal Homepage of Dr. Wilke Dononelli

Teaching Activities

Topics for Bacher and Master Thesis are always available. All Students enrolled in the Chemistry, Geology or Production Engineering Departments at University Bremen may apply.

Here you can find some mini lectures and educational presentations about different topics, held over the past years.

Next you can find Information about regular Lectures. Students from M.Sc. Chemistry, M.Sc. MCM and M.Sc. Promat (please contact me first) at University Bremen can choose the following lectures:

05-MCM-CM COMPUTATIONAL MATERIALS SCIENCE

Learning Contents:
The most important computational methods for the quantum mechanical modeling of materials in the electronic ground state will be discussed in detail. These methods will be applied in a practical course towards the end of the semester, after the lecture block is finished. The following aspects will be treated in the module: Hartree-Fock theory; electron correlation and post-Hartree-Fock methods; Density Functional Theory; Basis sets (Gaussian and plane-wave); calculations with periodic boundary conditions

Learning Outcomes, Targeted Competencies:
The students will have an understanding of the state-of-the-art computational methods in materials chemistry and mineralogy and will…
…be able to assess the reliability of a given computational method in the description of an experiment, e.g. when reading literature
…be able to devise basic computational protocols to calculate a desired property
…have first experiences in the usage of quantum mechanical program packages

Prior Knowledge:
Basic knowledge of quantum mechanics and molecular orbital theory

Course Type 1: Lecture (L) 3.0 SWS ( 42.0 h)

Course Type 2: Practical Laboratory (LP) 1.0 SWS ( 14.0 h)

Tutorial(s): –

Workload:
56.0 h presence time
84.0 h self-study
40.0 h exam workload

180 h total workload

Exam Type:
combination exam

Examination:
exam elements: 2
SL: 0

70 % oral exam
30 % internship report

Literature:
Cramer: Essentials of Computational Chemistry
Szabo/Ostlund: Modern Quantum Chemistry
Parr/Yang: Density Functional Theory of Atoms and Molecules
Martin: Electronic Structure: Basic Theory and Practical Methods

see: Introduction to Computational Materials Science

see: Practical Aspects of Computational Materials Science

Data Processing and Plotting in Chemistry

The course will cover lectures about basics in Python programming together with hands-on programming sessions.
• Overview of programming languages and plotting tools
• Structural/ scientific data bases
• Basics of Python programming: variables, lists, arrays; basic math; read/write; Functions/classes
• Processing of larger data sets from organic, inorganic, and physical chemistry
• Visualisation with Matplotlib
• Graphical visualisation and interpretaion of experimental data (e.g. IR or NMR spectra, XRD data, quantum chemical calculations)

The aim of the course is to learn how to process typical scientific data from chemical experiments and simulations. The students learn how to process their data with basic mathematical operations and how to plot and analyze the data at the level of scientific publishing. For this purpose the students will learn the basics of the programming language Python and how to plot data using Matplotlib.

More information will follow soon after in cooparat

Prior Knowledge:
Basic knowledge of chemical experiments; no programming knowledge needed!

Course Type 1: Lecture (L) 2.0 SWS ( 28.0 h)

Course Type 2: Practical Laboratory (LP) 2.0 SWS ( 28.0 h)

Tutorial(s): –

Workload:
56.0 h presence time
84.0 h self-study
40.0 h exam workload

180 h total workload

Exam Type:
combination exam

Examination:
exam elements: 2
SL: 0

50 % oral exam
50 % internship report

see: WDAT

05-MCM-CR1 Research Module Chemistry I

Learning Contents:

The research project typically consists of the synthesis of inorganic materials in crystalline or nano-crystalline form and their characterization. A small research project will be prepared, designed and carried out. Based on a self designed working plan synthesis and necessary analytical methods are to be carried out, evaluated and reported. First steps in writing a scientific publication could be done. The research module is a six week full-time practical class in the group of the selected supervisor to get insigth into the different scienific fields in chemistry.

Learning Outcomes, Targeted Competencies:

Creating an own research project
Organization of a self-designed research project
Synthesis, analysis and evaluation of scientific samples and data
Writing scientific reports, preparing scientific publications

Prior Knowledge:

The students should have a fundamental knowledge in materials chemistry, and they should be well trained in analytical methods (Different than Research Modul Chemistry II)

Course Type 1: Practical Laboratory (LP) 10.0 SWS ( 140.0 h)

Tutorial(s): Workload:

140.0 h presence time
140.0 h self-study
80.0 h exam workload

360 h total workload

Exam Type:

combination exam

Examination:

exam elements: 1
SL: 1

100 % internship report
0 % presentation

Literature:

will be given at the beginning of the module

see: Homepage

05-MCM-CR2 Research Module Chemistry II

Learning Contents:

The research project typically consists of the synthesis of inorganic materials in crystalline or nano-crystalline form and their characterization. A small research project will be prepared, designed and carried out. Based on a self designed working plan synthesis and necessary analytical methods are to be carried out, evaluated and reported. First steps in writing a scientific publication could be done. The research module is a six week full-time practical class in the group of the selected supervisor to get insigth into the different scienific fields in chemistry.

Learning Outcomes, Targeted Competencies:

Creating an own research project
Organization of a self-designed research project
Synthesis, analysis and evaluation of scientific samples and data
Writing scientific reports, preparing scientific publications

Prior Knowledge:

The students should have a fundamental knowledge in materials chemistry, and they should be well trained in analytical methods (Different than Research Modul Chemistry I)

Course Type 1: Practical Laboratory (LP) 10.0 SWS ( 140.0 h)

Tutorial(s): Workload:

140.0 h presence time
140.0 h self-study
80.0 h exam workload

360 h total workload

Exam Type:

combination exam

Examination:

exam elements: 1
SL: 1

100 % internship report
0 % presentation

Literature:

will be given at the beginning of the module

see: Homepage

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