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, Chemical Databases and Employability for MSc Students
Code CHEM473
Coordinator Professor N Berry
Year CATS Level Semester CATS Value
Session 2022-23 Level 7 FHEQ First Semester 7.5

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



• To introduce students to further molecular modelling techniques, so that they can apply molecular modelling software in studies of a variety of chemical systems.
• To ensure that students can choose the appropriate modelling technique for a given system and are able to perform calculations and interpret the data from the calculations.
• To remind students of chemical literature, References, Referencing, Databases, Chemical search strategy, Text based searches (Web of Science), structure based searches (Reaxys), Boolean operators, Wildcards.
• To introduce students to other aspects of the chemical literature such as Patents, Chemical Database Service, Scifinder and crystallographic databases.
• To enhance students employability skills concerning career planning, skills review and skills profiling.

Learning Outcomes

(LO1) By the end of this module, successful students will:
• be able to predict the ground state energy and structure of isolated molecules (for relatively simple systems).
• be able to estimate equilibrium constants, rate constants and calculate transition states for simple reactions.
• be able to rationalise some aspects of reactivity (charge density, frontier orbitals).
• be able to identify an appropriate molecular modelling method relevant to their research project.

(LO2) By the end of the chemical database section of the module, a successful student will have gained:
• the ability to perform chemical literature searches based on text and structure based searching;
• the ability to appropriately reference a scientific document;
• knowledge and ability to view and extract structural information from X-ray structures.

(LO3) By the end of the employability section of the module, a successful student will have constructed a personalised action plan of their own employability priorities and engaged with a new activity to address their priority.

(S1) Students will develop their chemistry-related cognitive abilities and skills, ie abilities and skills relating to intellectual tasks, including problem-solving as required by the Chemistry subject benchmark statement. In particular, they will gain the ability to adapt and apply methodology to the solution of unfamiliar problems.

(S2) Communication skills

(S3) Lifelong learning skills

(S4) Organisational skills

(S5) IT skills

Teaching and Learning Strategies

The modelling lectures (3 hr) and database lectures (2 hr) will be given in person.
The employability lecture (1 hr) is online.

Modelling assignments are supported by a workshop (2 hr) with in-person supervision and also virtually (e.g. via MS Teams and email).
The assignments contain material that cover organic, inorganic, physical chemistry and surface science, thus linking the modelling component with each student’s work within a research group in the department.
The database assignment is supported by a workshop (3 hr) with in-person supervision.

The database and modelling assignments require appropriate referencing, giving the students practice in referencing as required in their dissertation in other modules.

Employability is supported by self-directed and personalised employability activities via a choice of activities on Canvas, completed in the students' own time.
Students will be able to suggest wider examples that are not cove red which the section lead with help facilitate.

Lectures: 6 hr
Workshops: 5 hr



Students will be introduced to more of the skills necessary to perform basic molecular modelling calculations:
• Revision of previous modelling material. Computational Chemistry, Molecular Simulation, Molecular Graphics - Definitions, Applications. Ab initio, Semi-empirical, Molecular mechanics, DFT. Geometry optimisation - Potential energy surface, Energy minima (local and global).
• Electron correlation (CI, MP2, CC), Open shell molecules, Excited states.
• Equilibrium geometries, thermochemical and kinetic comparisons, flexible molecules, TS, atomic charges.
• Molecular modelling in research

Students' chemical database skills will be further developed:
• Revision: Chemical literature, References, Referencing, Databases, Chemical search strategy, Text based searches (Web of Science), Boolean operators, Wildcards, structure based searches (Reaxys).
• Patents, Scifinder, the Chemical Database Service and crystallographic databases.

Students’ employability skills will be further developed:
• Students construct a personalised action plan of their employability priorities, engage with an activity to address them, and offer evidence via a mini-reflection of the activity.

Recommended Texts

Reading lists are managed at Click here to access the reading lists for this module.

Teaching Schedule

  Lectures Seminars Tutorials Lab Practicals Fieldwork Placement Other TOTAL
Study Hours 5



Timetable (if known)              
Private Study 64


EXAM Duration Timing
% of
Penalty for late
CONTINUOUS Duration Timing
% of
Penalty for late
Modelling Exercises    65       
Chemical Databases assignment    20       
Chemical Database Exercise         
Employability exercise