NES3404 : Physical and Computational Chemistry
- Offered for Year: 2025/26
- Available to incoming Study Abroad and Exchange students
- Module Leader(s): Dr Ben Horrocks
- Lecturer: Dr Ioan-Bogdan Magdau, Dr Fabio Cucinotta
- 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 1 Credit Value: | 10 |
| Semester 2 Credit Value: | 10 |
| ECTS Credits: | 10.0 |
| European Credit Transfer System | |
Pre-requisite
Modules you must have done previously to study this module
Pre Requisite Comment
N/A
Co-Requisite
Modules you need to take at the same time
Co Requisite Comment
N/A
Aims
To explain the energetics and dynamics of chemical reactions in terms of detailed molecular behaviour; to provide an understanding of chemical nanoscience, and to review selected advanced experimental techniques. To develop and apply skills in molecular modelling.
Examples of modern applications of these principles to energy conversion and storage, chemical sensing and electronics will be discussed.
Outline Of Syllabus
Energetics and Dynamics
Excited states in chemistry
Molecular dynamics in energy conversion
Radiative and non-radiative phenomena
Energy transfer
Photochemical vs. thermal reactions
Molecular Modelling
Introduction to molecular modelling;
Quantum concepts and basis functions;
Theory and applications of ab initio quantum chemistry
Theory and applications of molecular mechanics
Chemical Nanoscience
Introduction to Chemical Nanoscience
Electronic structure of solids – tight binding and nearly-free electrons
Nanoparticles and Quantum dots – properties and synthesis
Applications of nanoparticles
Conductance in solids
Nanowires – properties and synthesis
Electron and probe microscopy
Teaching Methods
Teaching Activities
| Category | Activity | Number | Length | Student Hours | Comment |
|---|---|---|---|---|---|
| Guided Independent Study | Assessment preparation and completion | 1 | 1:30 | 1:30 | Module Examination - Semester 2 |
| Guided Independent Study | Assessment preparation and completion | 18 | 1:00 | 18:00 | Revision for summative examination |
| Guided Independent Study | Assessment preparation and completion | 1 | 1:00 | 1:00 | Examination on molecular modelling component |
| Guided Independent Study | Assessment preparation and completion | 4 | 1:00 | 4:00 | Completing dry lab reports |
| Scheduled Learning And Teaching Activities | Lecture | 36 | 1:00 | 36:00 | Lectures in-person by default |
| Scheduled Learning And Teaching Activities | Practical | 4 | 2:00 | 8:00 | 4x2h Dry labs take place over 3 weeks |
| Scheduled Learning And Teaching Activities | Small group teaching | 18 | 1:00 | 18:00 | Seminars on problem solving (PiP) |
| Guided Independent Study | Independent study | 1 | 95:30 | 95:30 | Background reading and practice past paper examination questions |
| Guided Independent Study | Independent study | 18 | 1:00 | 18:00 | Revision for end of module examination |
| Total | 200:00 |
Teaching Rationale And Relationship
Students acquire knowledge and understanding through lectures, drylabs and seminars (timetabled in lecture slots). They learn to plan and organise their work by way of seminars while the lectures provide the necessary opportunity to practice note-taking.
Assessment Methods
The format of resits will be determined by the Board of Examiners
Exams
| Description | Length | Semester | When Set | Percentage | Comment |
|---|---|---|---|---|---|
| Written Examination | 120 | 2 | A | 67 | End of module examination |
| Written Examination | 60 | 1 | A | 33 | Examination on molecular modelling |
Zero Weighted Pass/Fail Assessments
| Description | When Set | Comment |
|---|---|---|
| Practical/lab report | M | Assessment of skills acquired during the computationbal dry labs. |
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 |
|---|---|---|---|
| Prob solv exercises | 2 | M | Formative assessments will take place throughout the course via online MCQs and questions |
Assessment Rationale And Relationship
The summative written examinations will assess the level of knowledge and understanding of all aspects of the module. The examinations will present students with questions from a selection of topics learnt throughout semester 1 and 2 module content. The molecular modelling will be assessed on a pass/fail basis by dry lab reports to test the ability to use molecular modelling software.
Reading Lists
Timetable
- Timetable Website: www.ncl.ac.uk/timetable/
- NES3404's Timetable