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Theory (MSM-ME2)15 ECTS (englische Bezeichnung: Theory)
(Prüfungsordnungsmodul: Wahlpflichtmodul Molecular Science)
Modulverantwortliche/r: Andreas Görling Lehrende:
Andreas Görling, Bernd Meyer, Harald Lanig, Andreas Heßelmann, Jannis Erhard
Start semester: |
WS 2016/2017 | Duration: |
2 semester | Cycle: |
halbjährlich (WS+SS) |
Präsenzzeit: |
210 Std. | Eigenstudium: |
240 Std. | Language: |
Englisch |
Lectures:
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- A. Quantum Chemistry-I (2L/1S)
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Quantum Chemistry I / Quantenchemie I (WS 2016/2017)
(Vorlesung, 2 SWS, Andreas Görling, Wed, 11:15 - 13:00, P 3.88)
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Quantum Chemistry I - Exercises / Übung zur Quantenchemie I (WS 2016/2017)
(Übung, 1 SWS, Jannis Erhard et al., Thu, 8:15 - 10:00, TH1.805)
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Quantum Chemistry II (SS 2017)
(Vorlesung, 2 SWS, Andreas Görling et al., Thu, 8:15 - 10:00, P 3.88)
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Quantum Chemistry II (Seminar) (SS 2017)
(Übung, 1 SWS, Jannis Erhard et al., Fri, 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)
Attendance in lab courses is compulsory!
- E. Handling of computer systems in science (2LAB/1S)
Attendance in lab courses is compulsory!
- F. Practical Training in Computer Chemistry (2LAB)
Attendance in lab courses is compulsory!
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).
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:
- Molecular Science (Master of Science): 1-3. Semester
(Po-Vers. 2013 | NatFak | Molecular Science (Master of Science) | Wahlpflichtmodul Molecular Science)
Studien-/Prüfungsleistungen:
Theorie und Modellierung - Theory (Prüfungsnummer: 30802)
(englischer Titel: Theory and Modelling – Theory)
zugeh. "mein campus"-Prüfung: | - 30802 Theorie und Modellierung - Theory (Prüfung, Form: mündliche Prüfung, Drittelnoten (mit 4,3), Dauer: 45, 15 ECTS, Prüfung).
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- Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 45, benotet
- Anteil an der Berechnung der Modulnote: 100.0 %
- weitere Erläuterungen:
Assessment and examinations:
O45 (PL) + LAB (SL): oral examination (45 min, 2 examiners) + lab course protocol(s), ungraded
Calculation of the grade for the module: 100% from oral examination
- Prüfungssprache: Englisch
- Erstablegung: SS 2017, 1. Wdh.: WS 2017/2018
1. Prüfer: | Andreas Görling (070743) |
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