Module Details

The information contained in this module specification was correct at the time of publication but may be subject to change, either during the session because of unforeseen circumstances, or following review of the module at the end of the session. Queries about the module should be directed to the member of staff with responsibility for the module.
Title FURTHER KEY SKILLS WITH MOLECULAR MODELLING (BSC.)
Code CHEM380
Coordinator Dr JW Gaynor
Chemistry
J.W.Gaynor@liverpool.ac.uk
Year CATS Level Semester CATS Value
Session 2022-23 Level 6 FHEQ Whole Session 15

Pre-requisites before taking this module (or general academic requirements):

 

Aims

To enhance the development of student employability skills and introduce students to molecular modelling techniques using examples from inorganic and organic chemistry.


Learning Outcomes

(LO1) By the end of the employability section of the course, students should be able to demonstrate both a familiarity with, and an understanding of, the importance of transferable skills to the work place.

(LO2) By the end of the modelling section of the course students should have a qualitative understanding of ab initio, semi-empirical and empirical models, knowing which model is suitable for a particular type of problem.

(LO3) By the end of the modelling section of the course students should be able to predict the ground state energy and structure of isolated molecules (not too complicated) and estimate equilibrium constants (ΔH = ΔE) for simple reactions

(LO4) By the end of the modelling section of the course students should be able to rationalise some aspects of reactivity (charge density, frontier orbitals).

(LO5) By the end of the modelling section of the course students should have some experience of modelling intermolecular forces and complexes.

(S1) Teamwork

(S2) Communication skills

(S3) Lifelong learning skills


Teaching and Learning Strategies

Teaching Method 1 - Lecture
Description: Lectures from module staff, other colleagues from around the institution or external speakers.
Attendance Recorded: Yes
Notes: 11 employability skills lectures and 5 molecular modelling lectures. Lectures are delivered by a mixture of staff from around the university and wider industries and are considered compulsory. Lecture attendance and professionalism are considered the first part of a number of assignments and failure to attend lectures will result in students being unable to complete assignments in full.

Teaching Method 2 - Tutorials and workshops
Description: Tutorials and workshops covering employability tasks and molecular modelling.
Attendance Recorded: Yes
Notes: Employability tutorials with tutors (3 x 2 hours); Employability whole class workshop sessions (2 x 2 hours); Molecular modelling computer based practicals (5 x 1 hour)

Self-Directed Learning Description: Self-directed time should be us ed to complete the exercises outlined in VITAL and group activities.


Syllabus

 

Semester 1: E mployability skills Lecture material (not necessarily in the order described below) 1. Introduction to the CHEM380 employability skills resources in VITAL (given in welcome week) 2. Introduction to the facilities of the Careers Service 3. CV preparation and interview technique 4. Good and bad practice in job interviews and oral presentations 5. MSc in Advanced Sciences at the University of Liverpool & Masters more generally 6. Intellectual property 7. Peer review and using PeerMark (linked to summative peer review assignment) 8. Reflective practices (linked to summative reflective assignment) 9. Job applications, the selection process and a look at the chemical industry  (internal/external speaker - content varies but usually chemical industry related) 10. A presentation from industry (external speaker - content varies. Often science related/wider talk) 11. A presentation from teaching (external speaker - content varies) Tutorial/W orkshop Sessions (weeks may vary) Week 2: Evaluation of job application material (group work) Week 3: Preparation, delivery and critique of a four-minute presentation Week 4: a) Assessment centres; b) intoduction of group project (group work) Week 6/10: Group project (preparation and delivery) VITAL exercises These are all linked to the various lectures, workshops and tutorials. They include mini-employability tasks (possibly including, but not restricted to: surveys; visiting the careers service; CV preparation; interview scenario critique; psychometric test; etc), reflective pieces, application/interview preparation exercises and peer-to-peer feedback. Semester 2:  Modelling Lecture / Workshop 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 meth ods: AM1, PM3, conformational analysis. 4/5. Modelling non-covalent interactions: van der Waals, electrostatics, aromatic stacking, hydrogen bonding, cooperativity.


Recommended Texts

Reading lists are managed at readinglists.liverpool.ac.uk. Click here to access the reading lists for this module.

Teaching Schedule

  Lectures Seminars Tutorials Lab Practicals Fieldwork Placement Other TOTAL
Study Hours 16

  15

      31
Timetable (if known)              
Private Study 119
TOTAL HOURS 150

Assessment

EXAM Duration Timing
(Semester)
% of
final
mark
Resit/resubmission
opportunity
Penalty for late
submission
Notes
             
CONTINUOUS Duration Timing
(Semester)
% of
final
mark
Resit/resubmission
opportunity
Penalty for late
submission
Notes
Employability Standard UoL penalty applies for late submission. This is not an anonymous assessment. Assessment Schedule (When) :Semester 1    50       
Modelling Standard UoL penalty applies for late submission. This is not an anonymous assessment. Assessment Schedule (When) :Semester 2    50