Master Program. Integrated MSc/PhD Program: Chemistry of Complex Systems. Molecular Chemistry and Physical Chemistry

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Master Program Integrated MSc/PhD Program: Chemistry of Complex Systems SEMESTER 1 SEMESTER 2 SEMESTER 3 Molecular Chemistry and Physical Chemistry Organic Chemistry (Chemistry of heterocycles given

1 Master Program Integrated MSc/PhD Program: Chemistry of Complex Systems SEMESTER 1 SEMESTER 2 SEMESTER 3 Molecular Chemistry and Physical Chemistry Organic Chemistry (Chemistry of heterocycles given at ECPM) Inorganic Chemistry Supramolecular Chemistry Spectroscopy Thermodynamics Modelling Lab Session Courses and Internship Complex Systems and Non-Equilibrium Kinetics NMR Spectroscopy Theory for Extended Systems Surfaces and Interfaces Lab on chip 5-month Internship Master-thesis 4-month Practical Laboratory training 3 intensive courses (industrial R&D, control theory) 6 ECTS 9 ECTS 15 ECTS 21 ECTS 9 ECTS SEMESTER 4 6-month Internship in CSC research group 30 ECTS

2 NMR Spectroscopy and Structure Determination Course manager Professor BECHINGER, Burkhard Know how to analyse homo and heteronuclear NMR spectra. Be familiar with solution and solid-state NMR basics and the principles of modern NMR spectroscopy. Know how to manipulate spins by RF pulses, recognize and use modules of pulses to create more complex sequences, understand multidimensional NMR, be able to conduct a scientific reasoning. NMR basics. Spin relaxation and methods of quantitative measurements, chemical shift, J-coupling, dipolar coupling. Precession of spins, manipulate spins by simple NMR pulse sequences and spectral analysis by Fourier transformation, polarization transfer sequences and signal intensity increase, NOE, 1H and 13C NMR spectroscopy, multidimensional NMR spectroscopy, analysis of complex spectra of chemical products, biomolecules, under exchange. NMR spectrometer, acquisition and processing parameters Analysis and interpretation of NMR spectra to establish structures also of complex molecules and their behaviour Understanding of NMR methodology to be able to develop easy NMR pulse sequences Ability for analytical and scientific approaches Organize and schedule your work Team work in small groups Be able to express a rigorous reasoning Link knowledge from different domains Work independently, establish priorities, auto-evaluation Oral presentation also with supports Be able to generalize in an abstract manner

3 Organic Chemistry Course manager Professor COMPAIN, Philippe Introduction to the chemistry of heterocycles and carbohydrates of biological interest: concepts and applications Chemistry of heterocycles: Revision of aromatic chemistry and the aldol reaction and a comparison of the condensation chemistry of carbonyl compounds; Imines-enamines - synthesis of heteroaromatic molecules, including pyrroles, furans, thiophenes, pyridines, quinolines and quinolones, indoles, thiazoles, isoxazoles, pyrazoles and pyrimidines; Reactivity of heteroaromatic molecules towards electrophiles and nucleophiles and comparison of the basicity of pyrroles, pyridines and other nitrogen-containing heterocycles; The regiochemistry of substitution reactions and the effect of other functional groups on regiochemistry for a number of heteroaromatic systems including pyrroles, furans, indoles, pyridines and quinolines; Functionalization and metallation at ring positions and substituents; Synthetic approaches towards more complex heterocyclic systems, including alkaloids, fused heterocycles and heterocyclic chemotherapeutic agents. The student will be able to: identify the fundamental classes of heterocycles and be aware of methods for the synthesis and derivatization of each;

4 Complex and Non-Equilibrium Systems Kinetics Course manager Professor EBBESEN, Thomas Provide basic understanding of complex systems kinetics including non-equilibrium non-linear dynamics, their mathematical analysis and its application to chemical problems. Recall of basic kinetics for chemical problems, including steady state theory. Analysis of complex chemical systems involving several coupled reactions with feed-back loops and applied to standard problems. Role of solvent, dielectric medium and other parameters affecting chemical kinetics. Dynamics in molecular photophysics and photochemistry, including energy and electron transfer theories. Introduction to instabilities in chemical kinetic and resulting emergent properties such as oscillations. Pattern formation in non-equilibrium systems Introduction to numerical methods for complex chemical dynamics Learning outcomes Understanding of concepts related to complex and non-linear dynamics as applied to chemistry. Ability to apply analysis to unknown systems and extract relevant parameters that control the evolution of the system. Simulation of complex systems

5 Bioinorganic Chemistry Course Manager: Professor FALLER, Peter Providing basic understanding of the chemistry of d-block metals in metalloproteins and of metalbased bioactive compounds. Role of metal ions in biology, essential and non-essential metals. Methods and concepts of importance in bioinorganic chemistry. Cu-proteins, Cu-enzymes and their models: electron transfer, activation of oxygen and other moelcuels, oxygen transport, etc. Zn in bioinorganic chemistry: Zn-enzymes, structural Zn-sites and Zn as messenger. Transport, cell-uptake and storage of iron. Regulators of iron in a cell. Metals and health: metal related disease and metal-based drugs Knowing, applying and recognizing the basic principles of (bio)inorganic chemistry in/to different biological and medicinal relevant systems (metal-biomolecules, bioactive metal-complexes, etc.), including systems not treated in the teaching unit. Capable of understanding basic bioinorganic chemical experiments and be able to suggest potential experiments to solve a metal-related biological relevant question.

6 Advanced Optical Spectroscopies Professor HELLWIG, Petra Selected topics will be introduced to students who then will develop and present topical aspects in seminar sessions. These research texts and peer reviewed articles concern the large field of optical spectroscopies and its applications, both in theory and experiment. The applications in the field of chemistry, materials science, biology and even medicine will be discussed. The topics include cutting edge techniques in advanced experimental and theoretical research in the field of optical spectroscopies. The range is vast: from fine details of highly resolved microwave, IR, visible and ultraviolet spectra of small compounds in the gas phase to time resolved techniques of spectroscopic measurements in complex systems of high spectral density in chemistry and biology. Capability to understand introductory research text. Development of skills to independently improve the knowledge in physical chemistry in general and spectroscopy in particular, on the basis of published research. Extract information and present it in a seminar. Capability to critically analyze published data.

7 Lab on a Chip Assistant Professor HERMANS, Thomas Theoretical understanding of fluids under confined conditions, and how this is used in the field of microfluidics. Principles for the design and use of microfluidics tools, with applications in chemistry (of complex systems), and biology. Theory of microfluidics Micro- and nanofabrication of microfluidic devices Detection methods in microfluidic systems Applications of microfluidics in complex systems Microfluidics in chemical synthesis Micro-arrays, proteomics, genomics, transcriptomics using microfluidics Cell-based assays Usage of software / computer aided design (CAD) Basic knowledge of how to design, construct and use microfluidic devices in research and industry. Understanding of when to choose microfluidics as a solution for a given (research) problem.

8 Supramolecular Chemistry and Self-Assembly Professor HOSSEINI, Mir Wais Introduction to supramolecular chemistry and to chemical self-assembly processes, concepts and applications. To complement the course, the Nobel laureates Jean-Marie Lehn and Jean-Pierre Sauvage will deliver 2x3h research seminars dedicated to the course. Molecular recognition Weak interactions Molecular receptors and ligands Extraction and transport Supramolecular catalysis. Self-assembly Molecular networks and extended architectures Understanding of concepts related to supramolecular chemistry and molecular recognition processes. Extension to self-assembly processes and extended complex architectures Ability to analyse unknown supramolecular complexes and systems and to extract relevant parameters controlling the formation of individual molecular complexes and extended architectures.

9 Thermodynamics Professor MARQUARDT, Roberto To convey the knowledge and to provide the understanding of basic concepts related to the thermodynamics of macroscopic systems and their statistical treatment in the gas phase and including intermolecular interactions in all temperature regimes. Basic laws of thermodynamics. Colligative effects. Basics in statistics. Physical concepts: microcanonical, canonical and grandcanonical ensembles; partition functions. Maxwell-Boltzmann, Fermi-Dirac and Bose-Einstein distributions. The statistical formulation of thermodynamical quantities. Analytical approximations and advanced numerical approaches. Know the thermodynamical principles and how to apply them. Define a thermodynamical state and differentiate state variable and function. Understand the definition and application of thermodynamical potentials. Derive and apply Maxwell's relations, the Gibbs-Duhem and Gibbs- Helmholtz laws. Assess colligative effects. Calculate the entropy and internal energy of reactants from spectroscopic parameters. Apply the Maxwell-Boltzmann distribution to analyze spectral intensities, collision and reaction rates. Calculate the temperature of a rotational spectrum. Calculate a reaction entropy and enthalpy. Determine a thermodynamical equilibrium constant from spectroscopic parameters. Understand the thermodynamics of systems of undistinguishable particles at very low temperatures and in the high temperature domain. Decide about the level of approximation to apply and about the numerical algorithms to be used for the calculation of thermodynamical quantities in strongly interacting systems.

10 Electronic Structure and Molecular Dynamics Professor ROBERT, Vincent Provide the basics of electronic structure calculations Provide theory, methodology and relevant examples for classical molecular dynamics Provide an introduction to quantum dynamics for time-dependent molecular processes 1) Provide the basics of electronic structure calculations 1. Basics of quantum mechanics 2. Quantum mechanics description of atoms 3. Survey of methods in quantum chemistry 4. Semi empirical approaches: benefits and limitations 5. Introduction to Hartree-Fock 2) Theory for classical molecular dynamics and relevant examples Computational methods based on molecular mechanics, statistical mechanics and informatics are introduced with the focus on molecular systems. The methodologies include force fields, molecular dynamics and Monte Carlo simulations, energy minimizations and conformational analysis, solvation models periodic systems. 3) Introduction to quantum molecular dynamics 1. Introduction to quantum mechanics from a time-dependent perspective 2. Electronic excited states and introduction to non-adiabatic processes 3. Ultrafast phenomena in molecular systems and time-resolved spectroscopies 4. Examples and applications in photophysics and photochemistry Ability to describe electronic structure calculations starting from the exact Hamiltonian. Contextualize and define the discipline of Molecular Modeling. Define the foundations and theoretical calculations in molecular mechanics. Understand and apply the methods of optimization of molecular models: minimization and molecular dynamics. Ability to understand how to theoretically describe and experimentally study ultrafast molecular processes

11 Electronic Structure Theory for Molecular and Extended Systems Professor ROBERT, Vincent This course aims at providing the basics in electronic structure theory for both molecular and extended systems with an emphasis on the link between the electronic structure and the calculation of properties (structures, response properties, ) Calculation of electronic wavefunctions in molecules (mean-field approximation and beyond) Description of large or extended systems: density-functional theory and Green functions Molecules to extended systems Reciprocal space and k points definition, Brillouin zone, Bloch's theorem 1D systems as examples : band construction from extended Hückel (i.e., tight-binding) Electronic properties, instabilities Understand the physics underlying standard methods in electronic structure theory Ability to choose the method that is adapted to the electronic system of interest Ability to rationalize and anticipate properties in extended systems.

12 Surfaces and Interfaces Professor SCHAAF, Pierre Provide the students with the basics to understand: surface phenomena colloidal stabilization surfactant behavior techniques used to study surfaces and interfaces (in particular optical techniques) I Physical-chemistry of surfaces and interfaces 1 Description of interactions playing a role in interfacial phenomena 2 - van der Waals type interactions between macroscopic bodies 3 Electrostatic and steric colloidal stabilization 4 Basics of thermodynamics of surfaces and interfaces 5 Wetting (total and partial) 6 Homogeneous nucleation II Techniques to investigate surfaces 1 Reflection of light at a perfect interface (Fresnel's laws, evanescent waves) 2 Reflection of light by a thin film (matrix method) 3 Description of different optical techniques to investigate interfaces 4 Measurement of hydrodynamic thickness, differences between optical and hydrodynamic thickness. 5 Other techniques (streaming potential, AFM, XRay) Acquisition of basics in the field of surfaces (developed and evaluated) Capacity to read and understand articles in the field (developed and evaluated) Capacity to select the appropriate technique to investigate the surfaces (developed and evaluated) Develop critical thinking about data obtained by different techniques (developed) Try to develop curiosity (by favoring the lecture of articles)

CHEMISTRY (CHM) Chemistry (CHM) 1

CHEMISTRY (CHM) Chemistry (CHM) 1 Chemistry (CHM) 1 CHEMISTRY (CHM) CHM 099. Preparatory Chemistry 1. 3 Credit A description of atoms and periodicity, structure of the atom, atomic orbital, the Aufbau principle, combining atoms to make