ScotCHEM Computational Chemistry Symposium 2022

Advancing Computational Chemistry in Scotland

Bringing together theoretically orientated chemists since 2006

29-30 August 2022

University of Edinburgh

Organiser: Professor Carole Morrison

Monday 29th August: Python Training Day

Tuesday 30th August: Network Day



Python Training Day – FULLY BOOKED!

This course is aimed at programmers with little or no Python knowledge seeking to learn how to use Python for scientific computing.

We will introduce Python’s fundamental scientific libraries numpy and matplotlib. Participants should already have some basic knowledge of the Python language.

For an introduction to Python, please see Code Academy’s Python tutorial:

Participants should also be comfortable with using the bash shell.

For an introduction to the shell, please see, for example, Software Carpentry’s lessons on Unix Shell:

We strongly recommend you download, before the course, Anaconda Python Version 3.9 from This has all the packages required (and more).


Python Training Outline Programme:

10.00  – Registration and check installations10.15   – Introduction
11:15   – Break
11:30  – Using numpy
13:00  – Lunch
14:00  – Using matplotlib
15:30  – Break
15:45  – Exercises
17:00  – Close




Back after a break due to COVID, the ScotCHEM Computational Chemistry Symposium will provide a mixture of talks and poster sessions, bringing together Scotland’s computational chemistry community.

Organiser: Prof Carole Morrison, Univerity of Edinburgh




Network Day Programme

10:00 – Registration and poster set-up

Session I

10:25- 10.30 – Welcome and announcements

10.30-11.00 – Dr Tahereh Nematiaram, University of Strathclyde, ‘Organic Electronics from Structural Databases: Discovery and Design of Multifunctional Materials’

11.00-11.30 – Oliver Lee, St. Andrews University, ‘Silico – A toolkit for simplifying the computational chemistry pipeline’

11.30-12.00 –Dr Hessam Mehr, University of Glasgow, ‘Probablistic reasoning: From interpreting known chemistry to discovering the unknown’.


12.00-1.30 Lunch and posters


Session II

1.30-2.00- – Dr Rob Arbon, University of Edinburgh, ‘Efficient and robust optimisation of models of protein conformational dynamics’

2.00-2.30 – Dr. Andrew Prentice, Heriot Watt University, ‘Modular approaches to compact configuration interaction wavefunctions’


2.30 –2.50 – Flash poster presentations


2.50- 3.20 – Dr Maria Jose Aliaga, University of Glasgow, ‘Metal oxide chemistry, self-assembly and applications’

3.20 – 3.50 – Prof. Michael Buehl, University of St. Andrews pNMR shifts of MOFS from DFT


3.50 – Closing remarks/opening of poster session/cheese and wine reception