Module Catalogues, Xi'an Jiaotong-Liverpool University   
Module Code: CHE317
Module Title: Introduction to Molecular Modelling
Module Level: Level 3
Module Credits: 5.00
Academic Year: 2020/21
Semester: SEM1
Originating Department: Chemistry
Pre-requisites: N/A
To introduce students to molecular modelling techniques using examples from inorganic and organic chemistry.
Learning outcomes 
A Understand the importance of molecular modelling in chemistry

B Explain ab initio, semi-empirical and empirical models, knowing which model is suitable for a particular type of problem.

C Explain Molecular Dynamics and Monte Carlo simulation methods, knowing which method is suitable for a particular type of problem.

D Apply molecular simulation techniques to solve chemistry problems.

Method of teaching and learning 
Lectures and computational labs
1. Aim and problems of molecular modeling. Equilibrium structures, potential surfaces.

2. Quantum chemical methods 1: HF-SCF, basis sets.

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

4. Semi-empirical and empirical methods: AM1, PM3.

5. Classical molecular modelling: molecular mechanics, force fields, type of force fields

6. Finding equilibrium structures: Geometry optimization

7. Simulations during real conditions: Molecular dynamics (MD) and Monte-Carlo (MC)- method

8. Visualisation and molecular properties

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

10. Applications of molecular modelling to practical chemistry problems.

Delivery Hours  
Lectures Seminars Tutorials Lab/Prcaticals Fieldwork / Placement Other(Private study) Total
Hours/Semester 13      26    111  150 


Sequence Method % of Final Mark
1 Coursework 15.00
2 Coursework 15.00
3 Coursework 30.00
4 Coursework 40.00

Module Catalogue generated from SITS CUT-OFF: 6/3/2020 1:43:00 AM