Density-Functional Theory Calculations for Molecules, Solids and Surfaces. Practical applications will be discussed in detail, e.g. the calculation of various physical properties such as binding energies, adsorption energies, band structures, density of states, and vibrational frequencies. Different approaches to address non-periodic molecular and periodic systems will be compared, and technical details of different implementations of DFT in current computer codes introduced. Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state chemistry and physics. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week J. Behler, D. Marx ~ 20 5 ECTS Intended for Semester 2 / 4 Lecture and exercise (in the form of a 1-week practical compact course) Every summer semester 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=175

Applications in Process Development. Essential contributions of computational chemistry are in the field of chemical and physical properties of complex systems, in development and understanding of reaction mechanism, and in microkinetic modelling. Important issues in industrial research are the timelines of projects. These and the inherent limitations of methods determine the milestone plans of industrial computational chemistry projects. Students become aquainted with various theoretical tools used within projects for process development. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week R. Franke ~ 20 5 ECTS Intended for Semester 4 / 6 Lecture and exercise Every summer semester 30 – 45 min end-of-term oral exam or 2-hour end-of-term written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=179

Topics of the course are: Synthesis of organofluorine compounds, reactivity of organofluorine components, fluorine substituents. In addition to textbook knowledge, current publications in the field will repeatedly be included in the lecture. Students will acquire a broad overview of organofluorine chemistry. After completion of the course, students will know all fundamental approches toward the synthesis of organofluorine compounds and will be able to independently devise synthetic routes and solve corresponding problems. Students will also be able to interpret the sometimes unusual reactivity of organofluorine components and to analyze the influence of fluorine substituents in organic molecules. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basic methods for organic transformations. Week1: Introduction Week2: followed by Week3 to the Final Week S. Huber ~ 20 Students 5 ECTS Intended for Semester 2 Lecture and exercise Every summer semester Oral exam (30 min) anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=130

Contents: Inter- and intramolecular interactions, protein structures: random coil, alpha-helix, beta-sheet. Methods to unravel secondary, tertiary, and quartery structures and dynamics. Förster resonance energy transfer (FRET), circular dichroic spectroscopy (CD), Infrared and Raman spectroscopies, Scattering methods, Microscopic methods. Students acquire advanced knowledge on experimental methods and their applications in biophysical chemistry with a focus on structure determining methods. Faculty of Chemistry and Biochemistry RUB main campus Basic knowledge of physical chemistry Week1: Introduction Week2: followed by Week3 to the Final Week Ebbinghaus, Havenith, Herrmann ~ 30 Students 5 ECTS a)b) 4 ECTS c) 1 ECTS Intended for semester 1 / 3 a) Lecture b) Exercise c) Seminar Every summer semester Written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=141

Contents: Principles of non-linearity, spectroscopic methods based on non-linear effects, microscopic methods based on non-linear effects. Students acquire a broad overview over spectroscopy and microscopy techniques that are based on nonlinear optics. Faculty of Chemistry and Biochemistry RUB main campus Concepts of spectroscopy I or a general knowledge about linear optics. Week1: Introduction Week2: followed by Week3 to the Final Week M. Havenith-Newen, Ch. Hermann, K. Morgenstern, P. Nürnberger ~ 20 Students 5 ECTS Intended for Semester 2 / 4 Lecture and Exercise Every summer semester Oral or written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=148

By means of examples students acquire advanced knowledge on basics and application of modern simulation tools used in chemical engineering. The kinetics of a reaction is described based on elementary steps. After the course students are able to solve complex problems of chemical reaction engineering. In addition, the students become familiar with state-of-the-art kinetic techniques to derive information on elementary steps. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basics in Physical Chemistry, Inorganic Chemistry, Heterogeneous Catalysis and Industrial Chemistry Week1: Introduction Week2: followed by Week3 to the Final Week M. Muhler ~ 15 5 ECTS Intended for Semester 2 Lecture and exercise Every summer semester 30 min oral exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=165

Processes in chemical production Students are bound to acquire knowledge on important processes in chemical production and on the network of raw materials and product flows in a national economy into which these are integrated. They are to appreciate the influences of access to raw materials including renewables, technological standard and regional conditions on the structure of the chemical industry and to know important final products of chemical production and typical quality characteristics targeted in the production process. They get insight in important management aspects in the chemical industry, in particular related to the assessment and innovation of production processes Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basics in Industrial Chemistry Week1: Introduction Week2: followed by Week3 to the Final Week W. Grünert, L. Mleczko (Bayer), Drs. G. Bub (Evonik), H.-W. Zanthoff (Evonik), A. Wolf (Bayer) 15-20 5 ECTS Intended for Semester 2 Lecture and exercise Every summer semester 40 min end-of-term oral exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=170

Quantitative Structure-Activity Relations in Drug Design, computational techniques Students acquire a broad overview upon computational techniques applied in drug design Faculty of Chemistry and Biochemistry RUB main campus Knowledge acquired in Computational Chemistry I Week1: Introduction Week2: followed by Week3 to the Final Week M. Schindler ~ 10 5 ECTS Intended for Semester 2 / 4 Lecture and exercise Every summer semester Oral examination anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=172

In this course, advanced topics and concepts of organic chemistry are covered and compounds are made to various aspects of different concepts. In addition links are drawn to theoretical, physical and spectroscopical aspects of these concepts. Students aquire knowledge on the theory of advanced topics and concepts of Organic Chemistry such as pericyclic reactions, heterocyles, supramolecular chemistry and natural compounds. Faculty of Chemistry and Biochemistry RUB main campus Basic knowledge of organic chemistry Week1: Introduction Week2: followed by Week3 to the Final Week G. v. Kiedrowski, W. Sander 5 ECTS Intended for Semester 2 Lecture and exercise Every summer semester Written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=77

This course deals with the basics of electrochemistry. It builds on the preceeding course Advanced methods in electroanalytical chemistry I. The students should gain an advanced understanding of theory and practice of modern electroanalytical techniques, applications, and possible combinations with other methods like e.g. spectroscopic methods. Faculty of Chemistry and Biochemistry RUB main campus Advanced knowledge of basic electrochemistry Week1: Introduction Week2: followed by Week3 to the Final Week J. Masa, N. Plumeré, K. Tschulik, E. Ventosa, W. Schuhmann ~ 40 Students 5 ECTS Intended for Semester 2 Lecture and exercise Every summer semester 30 – 45 min end-of-term oral exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=81

Key enzymes for the transformation/generation of H2, CO2, CO, O2, H2O, CH4 are presented. Based on literature examples, detailed information on how to mimic such enzymes are given. Basic ideas and up-to-date literature examples are presented to show problems and possible solutions on how to active such small molecules. Students acquire a broad overview and in-depth knowledge on mimicking natural enzymes using chemical synthesis. Faculty of Chemistry and Biochemistry Knowledge of basic inorganic coordination chemistry. U.-P. Apfel ~ 20 Students 5 ECTS Intended for semester 1 / 3 Lecture and exercise Every summer term Written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=90

The detailed contents of this particular course will be composed from selected research areas. The purpose of this module is to familiarize students with important examples of different materials classes, particularly in view of their functional properties, and characterization methods useful for elucidating their structure and optimizing their function in various applications. Faculty of Chemistry and Biochemistry Basic knowledge of general and inorganic chemistry; interest in functional materials. R. Beranek, A. Devi, R. A. Fischer, S. Henke ~ 30 Students 5 ECTS Intended for Semester 2 / 4 a series of lectures, guest lectures, colloquia Every summer semester Written exam anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=91