Computational Chemistry
| Title | ΥΠΟΛΟΓΙΣΤΙΚΗ ΧΗΜΕΙΑ / Computational Chemistry |
| Code | Η10 |
| Faculty | Sciences |
| School | Chemistry |
| Cycle / Level | 1st / Undergraduate |
| Teaching Period | Spring |
| Coordinator | Michael Sigalas |
| Common | No |
| Status | Active |
| Course ID | 40002664 |
Programme of Study: PPS-Tmīma CΗīmeías (2016-sīmera)
Registered students: 90
| Orientation | Attendance Type | Semester | Year | ECTS |
|---|---|---|---|---|
| VASIKOS KYKLOS | Elective Courses belonging to the selected specialization | 6 | 3 | 5 |
| Academic Year | 2018 – 2019 |
| Class Period | Spring |
| Faculty Instructors | |
| Weekly Hours | 4 |
| Class ID | 600124303
|
Class Schedule
| Building | Χημείας (Παλαιό Α) |
| Floor | Όροφος 1 |
| Hall | ΑΙΘΟΥΣΑ Α (219/218) (144) |
| Calendar | Wednesday 13:00 to 15:00 |
| Building | Χημείας (Παλαιό Α) |
| Floor | Όροφος 4 |
| Hall | ΝΗΣΙΔΑ ΑΡΙΣΤΟΤΕΛΗ (453) |
| Calendar | Thursdsay 13:00 to 15:00 |
Course Type 2016-2020
- Scientific Area
Course Type 2011-2015
Specific Foundation / Core
Mode of Delivery
- Face to face
Digital Course Content
- e-Study Guide https://qa.auth.gr/en/class/1/600124303
- At the Website of the School: http://www.chem.auth.gr/index.php?lang=el&rm=514&mn=998&st=52
Erasmus
The course is also offered to exchange programme students.
Learning Outcomes
At the end of the courses students will be able to:
- apply of perturbation and variation methods in simple systems
- apply quantum chemical and molecular mechanics calculations for geometry optimization and study of the electronic structure of a molecule
- interpret the results of quantum chemical and molecular mechanics calculations
General Competences
- Apply knowledge in practice
- Work in an interdisciplinary team
- Advance free, creative and causative thinking
Course Content (Syllabus)
Approximate methods of quantum chemistry (perturbation and variation theories). Hartrtee-Fock theory. Basis sets. Population analysis. Study of potential energy hypersurface of molecules. Molecular mechanics. The tools of computational chemistry.
Keywords
Perturbation theory. Variation theory. Potential energy hypersurface. Molecular mechanics
Educational Material Types
- Notes
Use of Information and Communication Technologies
Use of ICT
- Use of ICT in Course Teaching
- Use of ICT in Laboratory Teaching
Description
Use of software packages during teaching and labs
Course Organization
| Activities | Workload | ECTS | Individual | Teamwork | Erasmus |
|---|---|---|---|---|---|
| Lectures | |||||
| Laboratory Work | |||||
| Exams | |||||
| Total |
Student Assessment
Description
The assessment criterion is the extend of achievement of the learning goals.
Student Assessment methods
- Written Exam with Multiple Choice Questions (Summative)
- Written Exam with Short Answer Questions (Summative)
- Written Exam with Problem Solving (Formative, Summative)
- Report (Formative, Summative)
- Labortatory Assignment (Formative)
Bibliography
Course Bibliography (Eudoxus)
Σημειώσεις διδασκόντων
Additional bibliography for study
Βιβλία υπολογιστικής χημείας από τη βιβλιοθήκη του Τμήματος
Last Update
12-10-2015
