The aim of this module is to develop the specific and generic skills necessary to undertake independent research in chemistry. This is achieved by carrying out a research project in an area of chemical research that is presently active in the department.

In addition, the module aims to advance students' skills in molecular modelling techniques and chemical database skills, which are crucial in all areas of chemistry, and their employability skills. The general aims of this component of the module are:
• To introduce students to further 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 remind students of chemical literature, References, Referencing, Databases, Chemical search strategy , Text based searches (Web of Science), Boolean operators, Wildcards, structure-based searches (Reaxys).
• To introduce students to other aspects of the chemical literature, such as Patents, Scifinder, the Chemical Database Service and crystallographic databases.
• To enhance students employability skills concerning career planning, skills review and skills profiling.

(LO1) By the end of this module, students will have:
• Acquired advanced laboratory and/or computational/theoretical skills.
• Developed the ability to work independently and be self-critical in the evaluation of risks, experimental procedures and outcomes.
• Acquired competence in the planning, design and execution of experiments.
• Acquired the ability to use an understanding of the limits of accuracy of experimental data to inform the planning of future work.
• Acquired time-management and organisational skills.

(LO2) By the end 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 (e.g. charge density, frontier orbitals).
• Be able to identify an appropriate molecular modelling method relevant to their research project.

(LO3) 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.

(LO4) 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 priorities.

(S1) Communication skills (oral, written, following instructions/protocols/procedures, academic writing, report writing, communicating to an audience, visual)

(S2) Time and project management skills (personal organisation, project planning)

(S3) Critical thinking and problem solving (critical analysis, evaluation, problem identification, creative thinking)

(S4) Skills in working in groups and teams (group action planning, listening, respecting others, co-operating, negotiating / persuading, awareness of interdependence with others)

(S5) Information skills (critical reading, evaluation, information accessing, record keeping)

(S6) Research skills (information skill, awareness of /commitment to academic integrity, developing a research strategy, project planning and delivery, risk management, formulating questions, selecting literature, using primary/secondary/diverse sources, using data, applying research methods, applying ethics)

(S7) Information Technology skills (work processing, databases, spreadsheets etc.)

(S8) Numeracy/computational skills (reason with numbers/mathematical concepts, confidence/competence in measuring and using numbers, problem solving)

(S9) Personal attributes and qualities (resilience, initiative, flexibility/adaptability, willingness to take responsibility, self-efficacy, integrity)

(S10) Improving own learning/performance (reflection, self-awareness/self-analysis, action planning)

(S11) Literacy (ability to produce clear, structured written work and oral literacy - including listening and questioning)

(S12) Media literacy (online critically reading and creatively producing academic and professional communications in a range of media)

(S13) Self-management readiness to accept responsibility (i.e. leadership), flexibility, resilience, self-starting, initiative, integrity, willingness to take risks, appropriate assertiveness, time management, readiness to improve own performance based on feedback/reflective learning

(S14) Ethical awareness

Students take the major responsibility for their learning in this module.

Research Project
• The supervisor(s) gives guidance on practical work as necessary, whilst encouraging the student to be as independent as possible. Practical skills are developed to an advanced level during the course of the research. Health&Safety aspects are taught in 3 x 1h safety lectures or asynchronous lectures via VLE and with quizzes to ensure student’s understanding.
• The Module Coordinator gives general guidance on writing the essay, interim report and dissertation, and on giving oral presentations in written form and in 4 x 1h lectures or asynchronous introductory lectures via VLE, with more specific guidance being provided by the supervisor(s). The introductory essay is returned to the students with personal and group feedback.
• Information-technology skills are developed by writing the dissertation and during the research.

Generic Chemical Research Skills
Molecular modelling, database skills and employability are taught in the classroom or asynchronously via VLE (equivalent to 3h modelling, 2h databases, 6h employability), workshops (equivalent to 2h modelling, 3h databases) and associated assignments. Molecular modelling assignments will be supported face-to-face or virtually (e.g.. via MS Teams and email); they are returned to the students with personal and group feedback. The database exercise will be supported face-to-face or virtually (e.g. via MS Teams and email). The modelling and database assignments require appropriate referencing, giving the students practice in referencing as required in their dissertation. The molecular modelling assignments contain materials that cover organic, inorganic, physical chemistry and surface science, thus linking the modelling component with each student’s work within a research group in the department. Employability is supported by self-directed and personali sed employability activities via a range of potential activities on VLE. Students will be able to suggest wider examples that are not covered which the section lead will help facilitate.

In addition, for IP, there is a lecture or an asynchronous lecture on the VLE 1x1h.

*Lectures: 3(safety) + 4(guidance) + 3(modelling) + 2(databases) + 1(IP) = 13 hr
*workshops: 2(modelling) +3 (databases) = 5 hr

A research project will be undertaken in an area of chemical research that is presently active in the Department of Chemistry. Projects will be available in a wide range of topics aligned with our research clusters in Chemical Models, Chemistry of World Health, Energy and Interfaces, Materials Chemistry, and Organic Synthesis and Catalysis.. Previous years' indicative research projects have included:
• Synthesis of squaramides as anti-tuberculosis agents
• Development of paramagnetic solid-state NMR spectroscopy with cobalt zeolitic imidazolate framework
• Development of microfluidics encapsulation for thermal energy systems
• Investigating the relationship between molecular properties and power conversion efficiency in small molecule photovoltaics with computation
• Synthesis of responsive polymer microparticles for drug delivery

Students will also be introduced to more of the skills necessary to perform basic mole cular modelling calculations:
• Revision of previous 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

Students' chemical database skills will be further developed:
• Revision: 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.

Finally, students’ employability skills wil l be further developed:
• Students construct a personalised action plan of their employability priorities, engage with an activity to address them and offer evidence via a mini-reflection of the activity