AP0627 - Theoretical and Computational Methods

What will I learn on this module?

This module builds on your knowledge gained in earlier modules from across the subject area and demonstrates how computational and calculated approaches and techniques can be used to probe theoretical models in chemistry and be used to aid experimental design and the understanding of their outcomes.
This module will provide you with a solid background and practical skills in advanced theoretical and computational methods in chemistry.

You will build on your knowledge of quantum chemistry, covering electronic structure methods such as Hartree-Fock based methods and Density Functional Theory (DFT). You will gain practical computational skills to optimize molecular structures, localize transition states, calculate a range of spectral properties, and how to study reaction mechanisms using multiple software packages.

You will also gain a solid understanding in molecular mechanics methods which utilize classical laws of physics and are much faster and applicable for treating very large molecules such as solvated proteins or embedded proteins on the membrane surface.

In addition, you will learn about molecular docking approaches and cover how machine-learning approaches complement more traditional computational methods.

How will I learn on this module?

You will learn through a combination of lectures and computational workshops. You will also learn independently through external reading, research, and practise. The computer workshops will aim to provide you with understanding and skills in a selection of advanced computational chemistry software and provide you with the opportunity for independent thinking and problem solving.

The module will be assessed as a combination of computer experiment reports and formal oral examination.

How will I be supported academically on this module?

You will be supported by broad range of teaching materials available in the module’s site in the eLearning Portal (eLP). You will be provided materials for independent learning and practical guides to work with computer programs. Software packages used in the module will be able to be accessed through the Department’s specialist IT labs, and are available both within and outside timetabled sessions.

What will I be expected to read on this module?

All modules at Northumbria include a range of reading materials that students are expected to engage with. Online reading lists (provided after enrolment) give you access to your reading material for your modules. The Library works in partnership with your module tutors to ensure you have access to the material that you need.

What will I be expected to achieve?

Knowledge & Understanding:
1. A deep understanding of the concepts of quantum chemistry and molecular mechanics and their application within computational methods.

2. Experience in the use of molecular docking approaches as well as an appreciation of the merits of machine learning approaches as an alternative to more traditional computational methods.3. Ability to choose and critically appraise appropriate computer-based methods for calculations, simulations and analysis.
Intellectual / Professional skills & abilities:
4. Analytical, critical, and strategic thinking through complex problem solving using computational approaches.
Personal Values Attributes (Global / Cultural awareness, Ethics, Curiosity) (PVA):
5. You will study theoretical and computational methods in industrial and research-based chemistry applications and use your curiosity to help design experiments and analyse their outcomes.

How will I be assessed?

Component 1: 50% Computer Experiment Reports
The assessment aims to reflect your practical skills on computational chemistry methods and your ability to critically apply them and assess their performance. This component assesses MLOs 2, 3, 4. Written feedback will enable you to improve your report-writing skills

Component 2: 50% Viva voce style oral exam.
The aim of this assessment is to assess the depth and critical understanding in the theoretical concepts and to evaluate your analytical thinking about them. This component primarily assesses MLO1.

Feedback on this will be during the examination, by reflective discussion with assessors shortly thereafter, and by written feedback.

Pre-requisite(s)

N/A

Co-requisite(s)

N/A

Module abstract

Theoretical and Computational Chemistry and its applications in life sciences, drug design and materials is growing in importance. The number of publications implementing computational chemistry increases significantly every year and the number of companies hosting their own computational modelling teams is ever-increasing. This cutting-edge technology driven module will provide you with a solid background in theoretical/computational chemistry and then equip you with the high-level practical skills to carry out computational and modelling studies using advanced computational chemistry packages found in both academic and industry chemistry research sectors. Successful completion of the module will boost your employment and further study opportunities at academic institutions or in an industrial research and development team.

Course info

UCAS Code F101

Credits 20

Level of Study Undergraduate

Mode of Study 4 years Full Time or 5 years with a placement (sandwich)/study abroad

School Geography and Natural Sciences

Location City Campus, Northumbria University

City Newcastle

Start September 2027

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Module Information

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