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Theory (MSM-ME2)15 ECTS (englische Bezeichnung: Theory)
Modulverantwortliche/r: Andreas Görling Lehrende:
Bernd Meyer, Andreas Heßelmann, Jannis Erhard, Jakub Goclon, u.a., Tim Clark, Andreas Görling, Wolfgang Hieringer, Harald Lanig, Christian Neiß
Startsemester: |
WS 2015/2016 | Dauer: |
2 Semester | Turnus: |
halbjährlich (WS+SS) |
Präsenzzeit: |
210 Std. | Eigenstudium: |
240 Std. | Sprache: |
Englisch |
Lehrveranstaltungen:
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- A. Quantum Chemistry-I (2L/1S)
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Quantum Chemistry I / Quantenchemie I (WS 2015/2016)
(Vorlesung, 2 SWS, Andreas Görling, Mi, 11:15 - 13:00, P 3.88)
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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)
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Quantum Chemistry II (SS 2016)
(Vorlesung, 2 SWS, Andreas Görling et al., Do, 8:15 - 10:00, P 3.88)
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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)
- C. Modeling of macromolecular compounds (2L/1S)
- D. Scientific programming (2LAB/1S)
- E. Handling of computer systems in science (2LAB/1S)
- F. Practical Training in Computer Chemistry (2LAB)
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:
- 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 |
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