Theory (MSM-ME2)15 ECTS
(englische Bezeichnung: Theory)
(Prüfungsordnungsmodul: Wahlpflichtmodul Molecular Science)

Lectures:

• A. Quantum Chemistry-I (2L/1S)
  • Quantum Chemistry I / Quantenchemie I (WS 2019/2020)
    (Vorlesung, 2 SWS, Andreas Görling, Wed, 11:15 - 13:00, P 3.88)
  • Quantum Chemistry I - Exercises / Übung zur Quantenchemie I (WS 2019/2020)
    (Übung, 1 SWS, Jannis Erhard et al., Thu, 11:00 - 12:00, CCC 2.207, TH1.805)
  • Quantum Chemistry II (SS 2020)
    (Vorlesung, 2 SWS, Andreas Görling, Thu, 8:15 - 10:00, P 3.88)
  • Quantum Chemistry II (Seminar) (SS 2020)
    (Übung, 1 SWS, Andreas Görling et al., Fri, 10:00 - 11:00, CCC 2.207, TH1.805)
• B. Modeling of catalytic processes (2L/1S)
  • Modeling of Catalytic Processes (SS 2020)
    (Vorlesung, 2 SWS, Bernd Meyer, Thu, 11:15 - 12:45, H3 Egerlandstr.3)
  • Modeling of Catalytic Processes (Praktikum) (SS 2020)
    (Praktikum, 2 SWS, Bernd Meyer et al., nach Vereinbarung in der ersten Vorlesungsstunde)
• C. Scientific programming (2LAB/1S)

  Attendance in lab courses is compulsory!

  • Scientific Programming / Wissenschaftliches Programmieren (WS 2019/2020)
    (Praktikum, 2 SWS, Andreas Heßelmann et al., Thu, 8:00 - 10:30, CCC 2.202a)
• D. Handling of computer systems in science (2LAB/1S)

  Attendance in lab courses is compulsory!

  • Handling of computer systems in science (SS 2020)
    (Praktikum, 2 SWS, Wolfgang Hieringer et al., Fri, 11:15 - 13:00, CCC 2.202a)
• E. Practical Training in Computer Chemistry (4LAB)

  Attendance in lab courses is compulsory!

  • Practical Training in Computer Chemistry / Praktikum Computerchemie (WS 2019/2020)
    (Praktikum, Andreas Görling et al., Blockpraktikum)
  • Practical training in computer chemistry (SS 2020)
    (Praktikum, 4 SWS, Andreas Görling et al., nach Vereinbarung)

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: Lab course: Scientific programming using FORTRAN

D: Lab course: Introduction to Linux systems;

E: 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: winter term D: summer term E: winter and summer term

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:

1. Molecular Science (Master of Science)
   (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)

Prüfungsleistung, schriftlich oder mündlich, benotet

Anteil an der Berechnung der Modulnote: 10.0 %

weitere Erläuterungen:
Assessment and examinations: Oral examination (45 min) or alternative examination according to FAU Corona statutes!

Prüfungssprache: Englisch

Erstablegung: SS 2020, 1. Wdh.: WS 2020/2021

1. Prüfer:

Andreas Görling