UNIVERSITY OF WARWICK
Proposal Form for New or Revised Modules (MA1- version 5)
Approval information
Approval Type
Date of
Introduction/Change
New module
Discontinue module
Revised module
01 / 10 / 2013
If new, does this module
replace another? If so,
enter module code and
title:
If revised/discontinued,
It is proposed that the 5 % assessed quiz component of this module
please outline the rationale is removed. Instead, the weighting of the workshop will be
for the changes:
increased from 10 % to 15 % - this is consistent with previous years
before 2012.
This proposed change is a response to student feedback – the
general student comments were that, while the quiz was a useful
feedback mechanism, attaching a 5 % assessed contribution to it
was not necessary. As module leader, I agree with these comments
– furthermore, I feel that increasing the contribution of the
workshop is a more accurate reflection of the amount of time that
students spend on this module component.
Instead, I propose to replace the one assessed quiz with three nonassessed online quizzes that will run concurrently with the lecture
course - these online quizzes will provide automatic feedback to
students. As a result, the amount of feedback that students receive
in this module will increase relative to the previous year.
Confirmation that affected
departments have been
consulted:
Module Summary
1. Module Code (if known)
CH3D4
2. Module Title
Basic molecular modelling
3. Lead department:
Chemistry
4. Name of module leader
Dr. Scott Habershon
Module Summary
5. Level
UG:
Level 4 (Certificate)
X Level 6 (Honours)
PG:
Level 7 (Masters)
Level 5 (Intermediate)
Level 8 (Doctoral)
See Guidance Notes for relationship to years of study
6. Credit value(s) (CATS)
7.5 CATS
7. Principal Module Aims
Computational chemistry plays an increasingly significant role in all
aspects of the discipline; this course will provide an introduction to
the most common computational chemistry methods used to study
the properties of atoms, molecules and molecular ensembles.
The student will develop a basic understanding of:
- available computational methods and their theoretical basis;
- which properties can be computed and to what level of accuracy;
- what kinds of chemical system can be studied and by which
methods
In addition, the student will get some practical experience of
applying computational chemistry to model and analyse the
properties of molecular systems.
8. Contact Hours
(summary)
15 hrs total - lectures
2 hrs total - workshops
9. Assessment methods
(summary)
85 % examination
15 % workshop problems
Module Context
10. Please list all departments involved in the teaching of this module. If taught by more than
one department, please indicate percentage split.
Chemistry
11. Availability of module
Degree Code
Title
Study Year
C/OC/
A/B/C
Credits
F100
Chemistry BSc
3
Option / B
7.5
F101
Chemistry BSc with intercalated year
4
Option / B
7.5
F102
General Chemistry BSc
3
Option / B
7.5
F105
Chemistry MChem
3
Core
7.5
F106
Chemistry MChem with professional
experience
3
Core
7.5
F107
Chemistry MChem with intercalated
year
3 or 4
Core
7.5
F108
Chemistry MChem with industrial
training MChem
4
Option / B
7.5
F121
Chemistry with Medicinal Chemistry
BSc
3
Option / B
7.5
F122
Chemistry with Medicinal Chemistry
with intercalated year BSc
3
Option / B
7.5
F125
Chemistry with Medicinal Chemistry
MChem
3
Option / B
7.5
F126
Chemistry with Medicinal Chemistry
with professional experience MChem
3
Option / B
7.5
F127
Chemistry with Medicinal Chemistry
with intercalated year MChem
3 or 4
Option / B
7.5
Visiting students
12. Minimum number of registered students required for module to run
10
13. Pre- and Post-Requisite Modules
Pre-requisites: CH265 Statistical mechanics
Post-requisites: CH409 Theoretical and computational chemistry
7.5
Module Content and Teaching
14. Teaching and Learning Activities
Lectures
Workshops
Tutorials
Laboratory sessions
Total contact hours
Module duration (weeks)
Other activity
15 hrs total
2 hrs total
17 hrs total
5 weeks
58 hrs self-study, revision, completing workshop exercises, etc.
(please describe): e.g.
distance-learning, intensive
weekend teaching etc.
15. Assessment Method (Standard)
Type of assessment
Examinations
Assessed
essays/coursework
Other formal assessment
Length
1.5 Hours
% weighting
85 %
Workshop problems
15 %
15a. Final chronological
assessment (please see
guidance)
85 % examination
16. Methods for providing feedback on assessment.
Feedback will be given on workshop marksheets, and marks for examination will be provided via
personal tutors. Automatic feedback will also be generated in the new (non-assessed) online
quizzes that students will take concurrently with lectures.
17. Outline Syllabus
General concepts: coordinate systems, potential energy surfaces, sources of error and validation
Electronic structure methods: methods for calculating electronic properties of atoms and
molecules, including Hartree-Fock theory, configuration interaction, density functional theory and
MP2 theory. Illustrative applications indicating accuracy and scope of these will be discussed.
Force-field methods: discussion of typical empirical force-fields, including functional forms and
parameterization strategies. QM/MM methods will also be discussed.
Molecular dynamics: introduction to molecular dynamics method, discussion of molecular
dynamics as a route to calculating dynamic and thermodynamic properties in complex liquids.
18. Illustrative Bibliography
Essentials of computational chemistry, C. J. Cramer (Wiley 2005)
Computer simulation of liquids, M. P. Allen and D. J. Tildesley (Oxford 2005)
Understanding molecular simulation, D. Frenkel and B. Smit (Academic press 2002)
Molecular quantum mechanics, P. W. Atkins and R. S. Freedman (Oxford 2001)
19. Learning outcomes
Successful completion of the module leads to the learning outcomes. The learning outcomes identify the
knowledge, skills and attributes developed by the module.
Learning Outcomes should be presented in the format ”By the end of the module students should be able
to...” using the table at the end of the module approval form:
Resources
20. List any additional requirements and indicate the outcome of any discussions about these.
Approval
21. Module leader’s
signature
Dr. Scott Habershon
22. Date of approval
11th February 2013
23. Name of Approving
Committee (include minute
reference if applicable)
LTC
24. Chair of Committee’s
signature
Dr Andrew Clark
Approval
25. Head of Department(s)
Signature
Prof Mike Shipman
Examination Information
A1. Name of examiner (if
different from module
leader)
Dr. Scott Habershon
A2. Indicate all available methods of assessment in the table below
% Examined
% Assessed by other methods
Length of examination paper
85 %
15 %
1.5 hrs
A3. Will this module be examined together with any other module (sectioned paper)? If so,
please give details below.
CH3D8 Molecular quantum mechanics
A4. How many papers will
the module be examined
by?
X 1 paper
A5. When would you wish
the exam take place (e.g.
Jan, April, Summer)?
March
A6. Is reading time
required?
Yes
2 papers
X No
A7. Please specify any special exam timetable arrangements.
A8. Stationery requirements
No. of Answer books?
2
Graph paper?
Yes
Calculator?
Yes
Any other special
stationery requirements
(e.g. Data books, tables
etc)?
Periodic table
A9. Type of examination paper
Seen?
Yes
X No
Open Book?
Yes
X No
Restricted?
Yes
X No
If restricted, please provide
a list of permitted texts:
LEARNING OUTCOMES
(By the end of the module the student should be able
to....)
Which teaching and learning methods enable Which summative assessment method(s) will
students to achieve this learning outcome?
measure the achievement of this learning
(reference activities in section 15)
outcome?
(reference activities in section 16)
Recognize the basic types of molecular modelling
methodologies and describe their theoretical backgrounds
Lectures, student-centered reading
Examination, non-assessed quiz
Describe the advantages and disadvantages of different
theoretical approaches to analysing chemical systems,
spanning quantum-mechanical and force-field-based
methodologies.
Lectures, student-centered reading
Examination, non-assessed quiz
Analyse a given chemical problem to decide whether the
problem is amenable to computation and, if so, design a
suitable computational protocol for modelling it.
Lectures, student-centered reading, workshop
Examination, workshop
Apply computational chemistry techniques to illustrative
problems, analyse the results and critically interpret their
significance.
Workshop, student-centered reading
Workshop, non-assessed quiz