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Curricular information is subject to change
Recognise individual symmetry elements and operations. Determine the point group of a particular molecule. Generate a character table for a simple point group. Generate and reduce a reducible representation. Use symmetry arguments to discuss the vibrations of simple molecules. Use symmetry arguments to determine if particular spectroscopic transitions are allowed or forbidden. Use symmetry arguments to discuss the bonding in simple molecules.
Understand and discuss the different methods and terminology commonly used in modern computational chemistry. Construct a Z-matrix and perform simple calculations with commercial software such as Gaussian. Perform analyses of vibrational and electronic absorption and construct molecular orbital interaction diagrams. Discuss aspects of molecular charge and solvation properties to predict chemical reactivity. Understand how a chemical reaction is modelled and the methods used to obtain kinetic and thermodynamic data. Understand the parameters involved when modelling a drug and its interaction with various biological molecules (i.e. enzymes).
Undertake a two-person group project, interpret computational data and create a presentation on computational aspects of a specified molecule. Use the UCD library databases to source original literature relating to the molecule's preparation, properties and potential application.
Student Effort Type | Hours |
---|---|
Lectures | 24 |
Computer Aided Lab | 24 |
Autonomous Student Learning | 60 |
Total | 108 |
Three core 2nd year units chemistry units or equivalent
Learning Exclusions:none
Description | Timing | Component Scale | % of Final Grade | ||
---|---|---|---|---|---|
Examination: 2h written assessment | 2 hour End of Trimester Exam | No | Graded | No | 60 |
Assignment: Continuous assessent | Varies over the Trimester | n/a | Graded | No | 10 |
Lab Report: workshops, group presentation (weeks 9-12) | Varies over the Trimester | n/a | Graded | No | 30 |
Resit In | Terminal Exam |
---|---|
Autumn | Yes - 2 Hour |
• Group/class feedback, post-assessment
Feedback on in class tests will be given within 2 weeks of the test's completion. Feedback on the laboratory component is given within 2 weeks of completion of the component. formative feedback is given by the lecturer during the workshops. Late submissions will not be accepted after feedback has been given.
Name | Role |
---|---|
Dr Nadia Elghobashi-Meinhardt | Lecturer / Co-Lecturer |
Smit Patel | Tutor |
Lecture | Offering 1 | Week(s) - 20, 21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33 | Mon 10:00 - 10:50 |
Lecture | Offering 1 | Week(s) - 20, 21, 23, 24 | Wed 10:00 - 10:50 |
Lecture | Offering 1 | Week(s) - 22, 25, 26, 29, 30, 31, 32, 33 | Wed 10:00 - 10:50 |
Laboratory | Offering 1 | Week(s) - 30, 31, 32 | Tues 10:00 - 12:50 |
Laboratory | Offering 2 | Week(s) - 30, 31, 32 | Tues 14:00 - 16:50 |