Theory (MSM-ME2)15 ECTS
(englische Bezeichnung: Theory)

Lehrveranstaltungen:

• A. Quantum Chemistry-I (2L/1S)
  • Quantum Chemistry I / Quantenchemie I (WS 2015/2016)
    (Vorlesung, 2 SWS, Andreas Görling, Mi, 11:15 - 13:00, P 3.88)
  • Quantum Chemistry I - Exercises / Übung zur Quantenchemie I (WS 2015/2016)
    (Übung, 1 SWS, Christian Neiß, Do, 9:00 - 10:00, A 1.42 Egerlandstr.1)
  • Quantum Chemistry II (SS 2016)
    (Vorlesung, 2 SWS, Andreas Görling et al., Do, 8:15 - 10:00, P 3.88)
  • Quantum Chemistry II (Seminar) (SS 2016)
    (Übung, 1 SWS, Wolfgang Hieringer et al., Fr, 10:00 - 11:00, CCC 2.207)
• B. Modeling of catalytic processes (2L/1S)
  • Modeling of Catalytic Processes (SS 2016)
    (Vorlesung, 2 SWS, Bernd Meyer, Do, 11:15 - 12:45, H3 Egerlandstr.3)
  • Modeling of Catalytic Processes (Praktikum) (SS 2016)
    (Praktikum, 2 SWS, Bernd Meyer et al., nach Vereinbarung in der ersten Vorlesungsstunde)
• C. Modeling of macromolecular compounds (2L/1S)
  • Polymer Modeling, Modelling of Macromolecular Compounds (SS 2016)
    (Vorlesung mit Übung, Harald Lanig et al., Blockveranstaltung 5.7.2016-12.7.2016 Mo, Di, 9:00 - 17:00, CCC 2.206)
• D. Scientific programming (2LAB/1S)
• E. Handling of computer systems in science (2LAB/1S)
  • Handling of computer systems in science (SS 2016)
    (Praktikum, 2 SWS, Andreas Heßelmann, Fr, 11:15 - 13:00, CCC 2.202a)
• F. Practical Training in Computer Chemistry (2LAB)
  • Practical Training in Computer Chemistry / Praktikum Computerchemie (WS 2015/2016)
    (Praktikum, Andreas Görling et al., Blockpraktikum)
  • Practical training in computer chemistry (SS 2016)
    (Praktikum, 4 SWS, Andreas Görling et al., nach Vereinbarung)

Empfohlene Voraussetzungen:

Admission to the M. Sc. program Molecular Science or Chemistry

Inhalt:

A: Quantum Chemistry I:
Consolidation of the mathematical backgrounds in quantum chemistry, Hertree-Fock method, configuration interactions; density functional theory and its application to molecular systems

B: Modeling of catalytic processes
Introduction to the theoretical concepts and methods to study catalytic processes: energetic, kinetics and dynamics of adsorbates, reactivity of surfaces; transition state theory, microkinetic modeling, kinetic Monte-Carlo techniques, molecular dynamics

C: Modeling of macromolecular compounds
Basic ideas of modeling biological and technical polymers; Monte-Carlo-techniques, quantitative structure-property relationships; molecular dynamics in polymers; homology modeling

D: Scientific programming using FORTRAN

E: Introduction to Linux systems;

F: Lab course:
application of modern modeling techniques to investigate molecular systems

Lernziele und Kompetenzen:

The students

• get experience with advanced knowledge and techniques in theoretical chemistry

• are able to utilize advanced computer-based techniques to model research related problems in the field of chemistry, biochemistry, catalysis and material science

• learn to operate Linux-based and large-scale computing systems

• are able to summarize and to interpret theoretical calculations in written form (lab report).

Literatur:

Manuscripts available for most Lectures

Bemerkung:

Courses of study for which the module is acceptable: M.Sc. Molecular Science, M.Sc. Chemistry

Organisatorisches:

Intended stage in the degree course: Mandatory Elective Module (Wahlpflichtmodul) or Elective Module (Wahlmodul), semester 1-3
Frequency of offer: Annually, A: winter term B: summer term C: summer term D: winter term E: summer term F: winter term

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:
Das Modul ist im Kontext der folgenden Studienfächer/Vertiefungsrichtungen verwendbar:

1. Molecular Science (Master of Science)
   (Po-Vers. 2013 | Wahlpflichtmodul Molecular Science)

Studien-/Prüfungsleistungen:

Theorie und Modellierung - Theory (Prüfungsnummer: 30802)

(englischer Titel: Theory and Modelling – Theory)

Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 45, benotet

Anteil an der Berechnung der Modulnote: 100.0 %

weitere Erläuterungen:
Assessment and examinations:
Portfolio: Depending on the choice of the module
LAB (SL, AP), Lab course protocol(s) without marks + oral examination (45 min, 2 examiners)
Calculation of the grade for the module: 100% from oral examination

Prüfungssprache: Englisch

Erstablegung: SS 2016

1. Prüfer:

Andreas Görling