• To introduce students to molecular modelling techniques, so that they can apply molecular modelling software in studies of a variety of chemical systems.
• To ensure that students can choose the appropriate modelling technique for a given system and are able to perform calculations and interpret the data from the calculations.
• To introduce students to chemical literature, references, referencing, databases, chemical search strategy, text based searches (Web of Science), structure-based searches (Reaxys), boolean operators, wildcards.
• To introduce students to other aspects of the chemical literature such as Patents, Chemical Database Service, Scifinder and crystallographic databases.
• To enhance students employability skills through career planning, skills review and skills profiling.
• To enhance students research skills (academic integrity, scientific writing, research ethics, literature perspective) to gain p erspectives on future proposed research.

(LO1) By the end of this of the molecular modelling section of the module, successful students will:
• be able to predict the ground state energy and structure of isolated molecules (for relatively simple systems).
• be able to estimate equilibrium constants, rate constants and calculate transition states for simple reactions.
• be able to rationalise some aspects of reactivity (charge density, frontier orbitals).
• be able to identify an appropriate molecular modelling method relevant to their research project.

(LO2) By the end of the employability section of the module, a successful student will have constructed a personalised action plan of their own employability priorities and engaged with a new activity to address their priority.

(LO3) By the end of the academic integrity section of the module, a successful student will have learnt how to construct scientific pieces of writing with academic integrity.

(LO4) By the end of the chemical database section of the module, a successful student will have gained:
• the ability to perform chemical literature searches based on text and structure-based searching.
• the ability to appropriately reference a scientific document.
• knowledge and ability to view and extract structural information from X-ray structures.

(LO5) By the end of the literature review section of the module, a successful student will have learnt how to construct an academic piece of writing surveying the background relevant to their research project.

(LO6) By the end of the research ethics section of the module, a successful student will have learnt how to apply research ethics in the context of their research project.

(S1) Students will develop their chemistry-related cognitive abilities and skills, i.e. abilities and skills relating to intellectual tasks, including problem-solving as required by the Chemistry subject benchmark statement. In particular, they will gain the ability to adapt and apply methodology to the solution of unfamiliar problems.

(S2) Communication skills

(S3) Lifelong learning skills

(S4) Organisational skills

(S5) IT skills

(S6) Research skills

(S7) Numeracy/computational skills

(S8) Person attributes and qualities

(S9) Improving own learning/performance

(S10) Literacy

(S11) Media literacy

(S12) Self-management readiness to accept responsibility

(S13) Ethical awareness

(S14) Students will develop organisational and lifelong learning skills through portfolio and reflection activities

Lectures and workshops are given in person unless otherwise stated:

Lectures
3 x 1 hr modelling
2 x 1 hr database
1 x 1 hr scientific writing and academic integrity
3 x 1 hr employability (one online)
1 x 1 hr literature perspective
3 x 1 hr Health and Safety

Workshops
3 x 1 hr for modelling assignments, also supported virtually (e.g. via MS Teams and email). The assignments contain material that cover organic, inorganic, physical chemistry and surface science, thus linking the modelling component with chemistry research.
1 x 3 hr for the database assignment (drop in)

The database and modelling assignments require appropriate referencing, giving the students practice in referencing.

Employability is supported by self-directed and personalised employability activities via a choice of activities on Canvas, completed in the students' own time.
Students will be able to suggest wider examples that are not covered, which the section lead with help facilitate.

The Module Coordinator gives general guidance on writing the literature perspective 1 x 1h introductory lecture. Guidance on relevant background literature will be given to students, whilst encouraging them to be as independent as possible.

Lectures: 14 hr
Workshops: 6 hr

Molecular modelling
• Modelling material, Computational Chemistry, Molecular Simulation, Molecular Graphics - Definitions, Applications. Ab initio, Semi-empirical, Molecular mechanics, DFT. Geometry optimisation - Potential energy surface, Energy minima (local and global).
• Electron correlation (CI, MP2, CC), Open shell molecules, Excited states.
• Equilibrium geometries, thermochemical and kinetic comparisons, flexible molecules, TS, atomic charges.
• Molecular modelling in research

Chemical databases
• Chemical literature, References, Referencing, Databases, Chemical search strategy, Text based searches (Web of Science), Boolean operators, Wildcards, structure based searches (Reaxys).
• Patents, Scifinder, the Chemical Database Service and crystallographic databases.

Employability
• Students construct a personalised action plan of their employability priorities, engage with activities to ad dress them, and offer evidence via a mini-reflection of the activities.

Scientific writing
• Students learn how to approach a scientific piece of writing with academic integrity.

Research ethics
• Students learn about research ethics

Research skills
• Students learn how to construct a written literature perspective report.