NES3404 : Physical and Computational Chemistry
NES3404 : Physical and Computational Chemistry
- Offered for Year: 2025/26
- Module Leader(s): Dr Ben Horrocks
- Lecturer: Dr Fabio Cucinotta, Dr Ioan-Bogdan Magdau
- 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
Learning Outcomes
Intended Knowledge Outcomes
At the end of the module a student will be able to:
• understand reaction dynamics, including transition state theory and fast reactions
• know how the rate of reaction depends on the available energy content
• know about the laws governing molecular energy transfer and radiative processes
• understand the emerging field of chemical nanoscience
• understand the differences between the electronic structure of molecular, nanscale and bulk substances
• appreciate the methodology used to fabricate and examine nanoscale materials
• know the principles of quantum chemistry
Intended Skill Outcomes
At the end of the module a student will be able to:
• apply basic equations and solve more advanced (than Stage 2) numerical problems across a wide
range of topics in physical chemistry.
• use sophisticated tools for computational chemistry and molecular modelling.
Teaching Methods
Teaching Activities
| Category | Activity | Number | Length | Student Hours | Comment |
|---|---|---|---|---|---|
| Scheduled Learning And Teaching Activities | Lecture | 36 | 1:00 | 36:00 | Lectures in-person by default |
| 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 | 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 | 18 | 1:00 | 18:00 | Revision for end of module examination |
| Guided Independent Study | Independent study | 1 | 95:30 | 95:30 | Background reading and practice past paper examination questions |
| 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.
Reading Lists
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.
Timetable
- Timetable Website: www.ncl.ac.uk/timetable/
- NES3404's Timetable
Past Exam Papers
- Exam Papers Online : www.ncl.ac.uk/exam.papers/
- NES3404's past Exam Papers
General Notes
Original Handbook text:
Welcome to Newcastle University Module Catalogue
This is where you will be able to find all key information about modules on your programme of study. It will help you make an informed decision on the options available to you within your programme.
You may have some queries about the modules available to you. Your school office will be able to signpost you to someone who will support you with any queries.
Disclaimer
The information contained within the Module Catalogue relates to the 2025 academic year.
In accordance with University Terms and Conditions, the University makes all reasonable efforts to deliver the modules as described.
Modules may be amended on an annual basis to take account of changing staff expertise, developments in the discipline, the requirements of external bodies and partners, staffing changes, and student feedback. Module information for the 2026/27 entry will be published here in early-April 2026. Queries about information in the Module Catalogue should in the first instance be addressed to your School Office.