Classical QSARs in rational drug design: MLR, PCR (Hansch, Free-Wilson, LFER), Partial least squares, Advances methods: 3D-QSAR(CoMFA, WAVE3D), ANN, SVM, Fuzzy Logic, Protein modeling, Design of experiments 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 Every summer semester Elective Course a) Lecture b) Exercise Oral examination anjana.devi@rub.de https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=86

Electronic and molecular structure theory, quantum chemical methods and applications Students acquire a overview on electronic and molecular structure theory and quantum chemical methods and how these methods can be applied to solve problems in structure determination, thermochemistry, and spectroscopy. Furthermore students will learn how to judge the accuracy and reliability of methods and how to analyse electronic and molecular structure calculations. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basic molecular quantum mechanics Week1: Introduction Week2: followed by Week3 to the Final Week C Hättig ~ 10 5 ECTS Intended for Semester 2 / 4 Lecture and exercise Every summer semester 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=181

Response theory and quantum chemical methods Students acquire a overview on Response theory and its combination with quantum chemical methods for many-electron wavefunctions for the computation of electronically excited states, one- and two-photon spectroscropies and static and frequency-dependent molecular properties. Faculty of Chemistry and Biochemistry RUB main campus Knowledge of basic molecular quantum mechanics and second quantization Week1: Introduction Week2: followed by Week3 to the Final Week C Hättig ~ 10 5 ECTS Intended for Semester 3 / 4 Lecture and Exercise Every summer semester 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=182

Advanced theoretical spectroscopy in the realm of (bio)molecular systems. The formulae used to extract observables of experimental interest, such as infrared spectra, dynamical and static structure factors, are derived from scratch in full detail. Students acquire advanced knowledge on the theory of theoretical spectroscopy in the realm of (bio)molecular systems such as (bio)molecules, clusters, liquids, solids and surfaces. Students can learn about all underlying approximations of the formulae used to extract observables, and thus their limitations, with a focus on (bio)molecular condensed matter systems. Faculty of Chemistry and Biochemistry RUB main campus None Week1: Introduction Week2: followed by Week3 to the Final Week D. Marx ~ 20 5 ECTS Intended for Semester 2 / 4 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=187

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