| Unit name | Special Applications of Computing in Chemistry |
|---|---|
| Unit code | CHEMM0021 |
| Credit points | 20 |
| Level of study | M/7 |
| Teaching block(s) |
Teaching Block 4 (weeks 1-24) |
| Unit director | Dr. Fey |
| Open unit status | Not open |
| Units you must take before you take this one (pre-requisite units) |
Possibly CHEM3NEW25 (Advanced Applications, tbd) |
| Units you must take alongside this one (co-requisite units) |
None |
| Units you may not take alongside this one | |
| School/department | School of Chemistry |
| Faculty | Faculty of Science |
The unit focuses on cutting-edge, real-world applications of modern computing in scientific research, including computational chemistry with an emphasis on modelling, implementation of theory in research software and for the control of instrumentation, automation of chemical synthesis and links with data-led experimental design, along with exploring data analysis approaches relevant to different areas of chemistry (geochemistry, atmospheric modelling, chemoinformatics etc.). It follows on from a level H (3rd year) unit in this area and will build on the students’ knowledge, as well as making links with their own research projects.
The unit covers a range of specialisations in chemistry that span the breadth of chemistry, intersect other disciplines (e.g. geochemistry, biochemistry, materials science, engineering, physics and nanotechnology) and highlight how chemistry and scientific computing underpin a wide range of modern science. Students who have engaged with this unit would be well-placed to apply to Centres for Doctoral Training (such as Aerosols or Technology-Enhanced Chemical Synthesis in Bristol, or other beyond).
Aims
This unit aims to develop
(i) a critical awareness of present and future applications of computing in modern chemical research, encouraging innovative approaches to emergent challenges;
(ii) an ability to create, implement, validate and improve computational and data-analysis approaches to contemporary problems in chemistry; and
(iii) an appreciation of the challenges and requirements arising from the implementation of computing applications in chemistry (hardware, security, software engineering, data curation etc.).
1) Compare different computational studies and appraise their appropriateness and performance for the problem considered.
2) Examine research in chemistry which relies strongly on computing and relate the choices made by researchers to the challenges encountered in the field.
3) Identify opportunities for computing in current chemical research and propose a feasible study with a significant computing component.
4) Apply computing (data analysis, simulation, experiment design, automation) to address a current problem in chemistry.
5) Acquire the skills in project design, literature evaluation and scientific research to enable successful applications to doctoral training programmes.
The unit will be delivered through lectures and workshops; depending on topic, some of the material may be delivered through flipped-teaching approaches delivered via a VLE, using the scheduled interactions to support problem-based learning and group discussions.
Formative assessments will be through online quizzes, exercises and workshop questions (ILOs 1, 2, 4). Summative assessment will consist of assessed experimental design project work (40%, ILO3), a poster presentation (10%, ILO2), and a 3-hour written exam of synoptic questions (50%, ILOs 1-4)
If this unit has a Resource List, you will normally find a link to it in the Blackboard area for the unit. Sometimes there will be a separate link for each weekly topic.
If you are unable to access a list through Blackboard, you can also find it via the Resource Lists homepage. Search for the list by the unit name or code (e.g. CHEMM0021).
How much time the unit requires
Each credit equates to 10 hours of total student input. For example a 20 credit unit will take you 200 hours
of study to complete. Your total learning time is made up of contact time, directed learning tasks,
independent learning and assessment activity.
See the Faculty workload statement relating to this unit for more information.
Assessment
The Board of Examiners will consider all cases where students have failed or not completed the assessments required for credit.
The Board considers each student's outcomes across all the units which contribute to each year's programme of study. If you have self-certificated your absence from an
assessment, you will normally be required to complete it the next time it runs (this is usually in the next assessment period).
The Board of Examiners will take into account any extenuating circumstances and operates
within the Regulations and Code of Practice for Taught Programmes.
