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 | MOLECULAR MODELLING | ||
Code | CHEM473 | ||
Coordinator |
Dr N Berry Chemistry Ngberry@liverpool.ac.uk |
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Year | CATS Level | Semester | CATS Value |
Session 2016-17 | Level 7 FHEQ | First Semester | 7.5 |
Pre-requisites before taking this module (or general academic requirements): |
BSc (Hons) in Chemistry. |
Aims |
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To introduce students to molecular modelling techniques in chemistry. |
Learning Outcomes |
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By the end of this module students will have:
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Teaching and Learning Strategies |
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Lecture - |
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Laboratory Work - |
Syllabus |
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1 |
Students will be introduced to many of the skills necessary to perform basic molecular modelling calculations.
Computational Chemistry (Ab initio, semi-empirical, molecular mechincs), Molecular Simulation, Molecular Graphics - Definitions, Applications Ab initio - Born-Oppenheimer approximation, Orbital approximation, Linear combination of atomic orbitals, Self consistent field, Variational principle and Hartree-Fock, Basis sets, Solving approximate Schrodinger equation, Limitations of Hartree-Fock calculations, Accuracy and utility of calculations Semi-emipirical - Assumptions, Formulation, Inclusion of experimental data in model, Advantages and disadvantages of the method, Application using frontier molecular orbitals (orbital control versus charge control) Solvation models - Importance in chemistry, Diffic ulty in modelling, Explicit and implicit models Geometry optimisation - Potential energy surface, Energy minima (local and global), Transition state Electron correlation - DFT theory includes some electron correlation, Assumptions, Advantages and disadvantages of DFT Molecular mechanics - Assumptions, Formulation, Inclusion of experimental data in model, Advantages and disadvantages of the method Conformational searching - Systematic and Monte-Carlo methods, Boltzmann distribution Non-covalent forces - Electrostatic, Hydrogen bonding, pi-pi stacking, Dispersion, Hydrophobic, Cooperativity, Hunter-Sanders model of pi-pi stacking, Biological example |
Recommended Texts |
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Reading lists are managed at readinglists.liverpool.ac.uk. Click here to access the reading lists for this module. Explanation of Reading List: |
Teaching Schedule |
Lectures | Seminars | Tutorials | Lab Practicals | Fieldwork Placement | Other | TOTAL | |
Study Hours |
5 |
5 |
10 | ||||
Timetable (if known) | |||||||
Private Study | 65 | ||||||
TOTAL HOURS | 75 |
Assessment |
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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 |
Coursework | 5x6 hour assignments | Semester 1 | 100 | Yes | Standard UoL penalty applies | Assessment 1 Notes (applying to all assessments) Five Computer modelling Exercises. This work is not marked anonymously. August resit for PGT students if applicable. |