Computational Chemistry
Computational Chemistry
**This module is not available in 2023/24**
This module is part of the Warwick International Intensive Study Programme (WIISP) that has been developed by the University of Warwick and Monash University.
The aim of the module is to pair Warwick and Monash or other strategic partners students so as to conduct a research project in a collaborative fashion.
The module will focus on computational chemistry, a subject that naturally lends itself quite nicely to remote working.
The research project will be supervised by either an academic from either Warwick or one of the participating partner institutions with experience in the field.
Who is this module open to?
Credit bearing:
Open to Chemistry finalists (third year) at Warwick only.
- CH3G6-15 - Finalist, for 15 CATS credit in current year
Key dates
This module is not available in 2023/24.
Costs
You will need access to - at a minimum - a working laptop or desktop. Ideally, you will also be given access to some computational infrastructure, depending on the exact nature of the research project. It is reasonable to assume that most students would indeed possess a laptop by the time they reach year 3. If that is not the case, some actual costs could incur.
What's special about our modules?
This programme will challenge your thinking, develop your confidence and open up a world of new opportunities. You’ll consider new ideas, apply theory to real world issues working in teams and individually, and develop new networks, connections and friendships. This will provide you strong analytical and research methods skills which also enhance your employability profile for a globalised world of work, derived from a transformative blend of online learning and intercultural engagement.
Access to Intercultural Training will provide further enhancement of your skills.
The intensive nature of our programme lets you focus purely on your chosen modules.
You should expect around two weeks of daily face-to-face sessions (on location) and possibly one week of preparatory online activities. The aim is to work in groups consisting of incoming students (from partner institutions) and Warwick students during the module. Assessments will consist of a mix of group and individual activities.
There are no additional programme fees for Warwick students to take our modules.
Where will you be taught?
Our intensive modules are taught in various ways: mostly face-to-face (combing some online learning and face-to-face teaching). Modules will be based at Warwick central campus, or our overseas residentials will be based at selected European locations relevant to module content. Our modules are designed to be taught in an intensive way, combining physical teaching, and online activities.
All participants will be expected to attend all lectures and group work activities in real time; this might include some online activities in the prep week (where listed in Key dates). As modules are intensive there is not expected to be free time during the teaching period for you to undertake other activities; there will be limited time available during the teaching period to explore the surrounding area.
Students are responsible for checking their own visa requirements and all associated applications and costs.
For overseas modules students are responsible for identifying and booking their own accommodation.
For overseas modules students are responsible for identifying and booking their own accommodation.
Dr Paolo Coppo
Module aims
- To offer the opportunity to the students to work collaboratively with an international colleague and/or supervisor.
- To conduct original research in the field of computational chemistry. This branch of the chemistry portfolio encompasses a diverse array of subjects, many of which of great practical relevance to experimental and/or industrial applications.
- The exact nature of the outcomes of this module will vary according to the specific research project. Typically, the latter will involve some form of computer simulation (e.g. electronic structure theory calculations, classical molecular dynamics simulations), modelling (e.g. machine learning, uncertainty quantification) and scientific computing (e.g. analysis or visualisation software). This module seeks to familiarise the student with some of these techniques, so as to expand their knowledge base as well as their transferable skills.
- To enhance the students' transferable skills in terms of scientific computing, team working and communication, which special emphasis on the collaborative nature of the research project.
Outline syllabus
This is an indicative module outline only to give an indication of the sort of topics that may be covered. Actual sessions held may differ.
This module offers bespoke research projects within the field of computational chemistry. Students will collaboratively work in pairs (one Warwick student and one student from a partner institution) under the supervision of either a Warwick or partner institution's academic, carrying out a piece of original research. For the time being, the module will be following entirely the paradigm of distance learning, in the hope to expand its scope to in-person international exchanges in the near future.
Learning outcomes
By the end of the module, students should be able to:
- Work in a collaborative fashion with their international partner
- Understand the theoretical foundations at the heart of the computational methodology of choice
- Carry out independently the simulations/analysis/modelling used during the research project
- Think creatively in terms of both planning and problem solving, thus creating the basis for a solid research-oriented mindset
Research element
The module revolves on students' pairs (a Warwick student paired with a Monash student) to undertake a research project in the field of computational chemistry, under the supervision of either a Warwick or Monash academic with specific expertise in the field.
Interdisciplinary
The module is designed to provide the students with an understanding of relationships between the different disciplinary areas within computational chemistry, particularly computer simulations and data analysis. It also invites to the students to make connections with other disciplinary areas covered in their main study programme. It provides the students with a critical understanding of dominant traditions and methodologies associated with the main phenomena covered in the module and enables the students to transcend disciplinary boundaries. The interdisciplinary course cohort provides contact opportunities and learning to see from different perspectives is a core aspect of the learning experience.
International
The module draws on cases from different contexts, including different geopolitical areas and professional environments. The assessment involves students working in groups with academic and ideally non-academic stakeholders which will allow for a global and local outlook to be built into the module’s work. The international and diverse course cohort provides contact opportunities and learning to see from different perspectives is a core aspect of the learning experience.
Subject specific skills
The exact nature of the skills involved with this module will vary according to the specific research project undertaken by the students. Typically, a computational chemistry project builds on some form of computer simulation (e.g. electronic structure theory calculations, classical molecular dynamics simulations), modelling (e.g. machine learning, uncertainty quantification) or scientific computing (e.g. analysis or visualisation software). This module seeks to familiarise the student with some of these techniques, so as to expand their knowledge base as well as their transferable skills.
Transferable skills
- Scientific computing (exact denomination dependent on the nature of the specific research project)
- Team working and communication, which special emphasis on the collaborative nature of the research project. In particular, we expect students' pairs to work effectively with each others with respect to e.g. time management and work allocation, communicating clearly and effectively in discussions and writing as well.
- Analytical skills, such as finding, evaluating and using previous research at a level appropriate for a year 3 module. Using a range of tools and resources effectively in the preparation of course work. Use appropriate analytic methods to analyse research data. Read academic papers effectively in the context of an intensive programme.
Study time
| Type | Required | Optional |
| Seminars | 8 sessions of 1 hour | |
| Tutorials | 5 sessions of 1 hour (3%) | |
| Placement | 110 hours (73%) | |
| Private study |
20 hours (13%)
|
|
| Assessment | 15 hours (10%) | |
| Total | 150 hours | |
Assessment
You must pass all assessment components to pass the module:
| Weighting | Study time | |
| Written report | 70% | 10 hours |
|
Report on the outcomes of the research project, including an introduction illustrating the state-of-the-art, a description of the methodologies used as well as a discussion of the results. Each student (within the pair) submits their own report. |
||
| Presentation | 30% | 5 hours |
|
Oral presentation of the outcomes of the research project, including an introduction illustrating the state-of-the-art, a description of the methodologies used as well as a discussion of the results. |
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Feedback on assessment
Feedback forms re: both the written report and the oral presentation.
Before you apply
You can take a maximum of two WIISP modules, and cannot take them at the same time.
Please note
- Warwick students will need to check with their department before applying to take a WIISP module
- Students from partner institutions will need to apply via their home institution
- You are expected to fully engage and participate in the module, including in any group activities, if not your registration will be cancelled
- Module details provided on these pages are supplementary to module details in the module catalogueLink opens in a new windowLink opens in a new window. Subsequently individual module pages (moodle/my.wbs) will provide live details
- All modules require minimum numbers to run. This is set by each module leader.
How to apply
If you want to make an enquiry before applying, please contact the WIISP team at WIISP at warwick dot ac dot uk