Skip to main content


NES3404 : Physical and Computational Chemistry

  • Offered for Year: 2023/24
  • 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
Semester 1 Credit Value: 10
Semester 2 Credit Value: 10
ECTS Credits: 10.0


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 StudyAssessment preparation and completion180:5015:00Revision for summative examination
Guided Independent StudyAssessment preparation and completion11:001:00Examination on molecular modelling component
Guided Independent StudyAssessment preparation and completion35:0015:00Writing up of dry lab reports
Scheduled Learning And Teaching ActivitiesLecture361:0036:00Lectures in-person by default
Guided Independent StudyAssessment preparation and completion11:301:30Module Examination - Semester 2
Scheduled Learning And Teaching ActivitiesPractical33:009:003x3h Dry labs take place over 3 weeks
Scheduled Learning And Teaching ActivitiesSmall group teaching181:0018:00Seminars on problem solving (PiP)
Guided Independent StudyIndependent study195:3095:30Background reading and practice past paper examination questions
Guided Independent StudyIndependent study180:309:00Revision for end of module examination
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

Description Length Semester When Set Percentage Comment
Written Examination902A65End of module examination
Written Examination601A25Examination on molecular modelling
Other Assessment
Description Semester When Set Percentage Comment
Report1M10Dry lab reports.
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 by an examination for the theory and dry lab reports to test the ability to use molecular modelling software.

Reading Lists