NES1407 : Introduction to Scientific Computing for Chemists
- Offered for Year: 2024/25
- Module Leader(s): Dr James Dawson
- Owning School: Natural and Environmental Sciences
- Teaching Location: Newcastle City Campus
Semesters
Your programme is made up of credits, the total differs on programme to programme.
| Semester 2 Credit Value: | 10 |
| ECTS Credits: | 5.0 |
| European Credit Transfer System | |
Aims
This module aims to introduce the role of scientific computing in chemistry to students and familiarise them with python as an example of a programming language. Students will also be introduced to computational modelling and simulations
Outline Of Syllabus
The role of scientific computing in chemistry:
• introduction and case studies
Introduction to the python coding language:
• numbers
• variables
• loops
• logic
• functions
• working with data files
Use of python modules and packages:
• plotting data
• in-built functions
Aspects of computational chemistry:
• building a computational model
• numerical simulations
• convergence and accuracy
Teaching Methods
Teaching Activities
| Category | Activity | Number | Length | Student Hours | Comment |
|---|---|---|---|---|---|
| Guided Independent Study | Assessment preparation and completion | 1 | 24:00 | 24:00 | Writing up report |
| Guided Independent Study | Directed research and reading | 6 | 4:00 | 24:00 | Preparation for coding and problem solving workshops |
| Scheduled Learning And Teaching Activities | Workshops | 6 | 3:00 | 18:00 | PiP if possible, or Synch online. Coding & problem solving on Zoom. Scheduled on Weds |
| Scheduled Learning And Teaching Activities | Drop-in/surgery | 11 | 1:00 | 11:00 | Office hour drop in sessions |
| Guided Independent Study | Independent study | 1 | 23:00 | 23:00 | Background reading |
| Total | 100:00 |
Teaching Rationale And Relationship
Online Seminars introduce the use of scientific computing in chemistry research through case studies, thus motivating the real-world relevance of the material, and give information on how to access further online resources and documentation.
Students are introduced to python as an example of a programming language through online workshops. Students prepare for the workshop through guided reading of the background material and the course textbook. Active learning, facilitated through Jupyter notebooks, is used to give students experience in solving chemical problems through coding. Students learn to bring together text, equations, and interactive code in a single notebook environment, allowing them to actively engage with the course content.
Students work together in groups to reinforce the importance of well-documented, reproducible code and facilitate peer learning. Students will be introduced to computational models through examples from the scientific literature. Fundamental concepts in computational chemistry, such as accuracy and convergence, will be investigated through interacting with the inputs to these models.
Assessment Methods
The format of resits will be determined by the Board of Examiners
Other Assessment
| Description | Semester | When Set | Percentage | Comment |
|---|---|---|---|---|
| Report | 2 | M | 100 | Project Report (max 5 pages excluding code) |
Formative Assessments
Formative Assessment is an assessment which develops your skills in being assessed, allows for you to receive feedback, and prepares you for being assessed. However, it does not count to your final mark.
| Description | Semester | When Set | Comment |
|---|---|---|---|
| Computer assessment | 2 | M | Formative assessment set during workshops |
Assessment Rationale And Relationship
A short project report tests the student’s ability to set up and run a simulation and report on convergence and accuracy.
Formative assessments will be set during each workshop, and will give students practice in coding, debugging, documenting and problem-solving. Feedback will be provided in class through peer review and at the end of each session through worked examples.
** Students studying from abroad may request to take their exam before the semester 2 exam period, in which case the format of the paper may differ from that shown in the MOF. These students should contact the school to discuss this **
Reading Lists
Timetable
- Timetable Website: www.ncl.ac.uk/timetable/
- NES1407's Timetable