To enhance the development of student employability skills.

To introduce students to molecular modelling techniques using examples from inorganic and organic chemistry.

Employability Skills:

Students should be able to demonstrate both a familiarity with and an understanding of the importance of transferable skills to the work place.

Modelling:

By the end of the modelling course the tudents should:

• Have a qualitative understanding of ab initio, semi-empirical and empirical models, knowing which model is suitable for a particular type of problem.
• Be able to predict the ground state energy and structure of isolated molecules (not too complicated) and estimate equilibrium constants (DH = DE) for simple reactions.
• Be able to rationalise some aspects of reactivity (charge density, frontier orbitals).
• Have some experience of modelling intermolecular forces and complexes.

Employability Skills

Lecture Material

0. Introduction to the CHEM380 Employability Skills Resources in VITAL

1. Introduction to the Facilities of the Careers Service

2. Good and Bad Practice in Job Interviews and Oral Presentations

3. CV Preparation and Interview Technique

4. Careers in Laboratory Medicine and Pathology

5. Job Applications and the Selection Process

Tutorial Sessions

1. Problem Resolution

2. Ethical Dilemmas

3. Thinking on Your Feet

4. Preparation and Delivery of a Four-Minute Presentation

Self-study Exercises in VITAL

Set 1: Report on Careers Service Facilities; Employability Questionnaire; Employability Card Sort Exercise; Report on the Employability Card Sort Exercise

Set 2: Skills Audit; Which Skil l?; Balance survey; Your Values; Careers Survey; Careers Survey Feedback Exercise

Set 3: Application/Interview Preparation Exercises; Report on Interview Scenarios; Evaluating Visual Aids

Set 4: CV Evaluation Exercises; Writing/Updating your CV

Set 5: Graduate Vacancy Applications

Modelling

Lecture Material

1a. Introduction:summary of techniques covered in the course, and sources for further reading.
1b. Quantum chemical methods 1: HF-SCF, basis sets.

2. Quantum chemical methods 2: Geometry optimisation, HF limit, CI, MP2, DFT.

3. Semi-empirical and empirical methods: AMI, PM3, conformational analysis.

4. Modelling non-covalent interactions: van der Waals, electrostatics, aromatic stacking, hydrogen bonding, cooperativity.

Employability Skills:

This part of the module consists of 6 lectures and 4 tutorials, plus self-study exercises using extensive resources available in VITAL.

Modelling:

This section of the module consists of 4 lectures at 2 week intervals examining different aspects of modelling. The students do 4 sets of assignment problems in their own time. Some of the assignments problems are taken from the tutorial book accompanying the software (available online and from the library), and some are set on topics discussed in the lectures. The solutions to the first 3 sets of assignment problems are discussed in lectures, and model answers are provided for the last set.

Essential:

Spartan Tutorial and User's Guide QD462.6.D38.H54

A Guide to Molecular Mechanics and Quantum Chemical Calculations QD462.6.D38.H54

Background:

Molecular Modelling, Principles and Applications (QD480.L43.2) A. R. Leach, 1996, 2001. The best general introduction, covering all aspects.

Introduction to Computational Chemistry F. Jensen, 1999. Mostly quantum methods. Quite mathematical with few pictures of molecules. A useful short chapter on qualitative theory.

Essentials of Computational Chemistry C. J. Cramer, 2002. Similar to Jensen but with more pictures, experimental data and examples.

Chemical Applications of Molecular Modelling J. Goodman, 1998. Largely an introduction to uses of molecular mechanics. Good for organic chemists.