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CHEM41520

Academic Year 2025/2026

Computational Chemistry (CHEM41520)

Subject:
Chemistry
College:
Science
School:
Chemistry
Level:
4 (Masters)
Credits:
2.5
Module Coordinator:
Dr Nadia Elghobashi-Meinhardt
Trimester:
Autumn
Mode of Delivery:
On Campus
Internship Module:
No
How will I be graded?
Letter grades

Curricular information is subject to change.

This module introduces students to the area of computational chemistry. The first half of the module focuses on electronic structure calculations, reviewing the basic principles of quantum mechanics and the Hartree-Fock method. The calculation of energy and the process of molecular geometry optimization are detailed, followed by an examination of various calculated molecular properties including vibrational modes. This discussion will lead to the calculation of reaction profiles, including the identification of transition states. The second half of the module focuses on classical mechanics, force fields, and drug design. We will investigate various aspects of protein-ligand docking and conclude with a review of computational drug design.

About this Module

Learning Outcomes:

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 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 Hours:
Student Effort Type Hours
Lectures

8
Small Group

10
Computer Aided Lab

12
Autonomous Student Learning

20
Total

50

Approaches to Teaching and Learning:
This module will combine the following activities:
1) Lectures, in which the theory behind computational chemistry is delivered
2) Active/task-based learning, in which students will work individually and in groups at the computer to carry out computational chemistry exercises and analyze results
3) Peer and group work, in which students will work in groups of two to design an oral presentation
4) Student presentations, in which students will work in groups of two to deliver an oral presentation

Requirements, Exclusions and Recommendations

Not applicable to this module.


Module Requisites and Incompatibles
Not applicable to this module.
 

Assessment Strategy
Description Timing Component Scale Must Pass Component % of Final Grade In Module Component Repeat Offered
Group Work Assignment: Students will work in groups of two to design and deliver an oral presentation. Week 12 Graded No
40
 No
Report(s): A written report that describes the methods and results of the computational lab will be due after each computational lab. Week 3, Week 4, Week 5, Week 6 Graded No
60
 No

Carry forward of passed components
Yes
 

Remediation Type Remediation Timing
In-Module Resit Prior to relevant Programme Exam Board
Please see Student Jargon Buster for more information about remediation types and timing. 

Feedback Strategy/Strategies

• Feedback individually to students, post-assessment
• Group/class feedback, post-assessment

How will my Feedback be Delivered?

Not yet recorded.

Timetabling information is displayed only for guidance purposes, relates to the current Academic Year only and is subject to change.
Autumn Lecture Offering 1 Week(s) - 3 Tues 10:00 - 13:50
Autumn Lecture Offering 1 Week(s) - 4, 6 Tues 10:00 - 13:50
Autumn Lecture Offering 1 Week(s) - 5 Tues 10:00 - 13:50
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