Bringing together theoretically orientated chemists since 2006.
29-30 August - Python training and networking
Organiser: Professor Carole Morrison
Monday 29 August 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.
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 . 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
Tuesday 30 August Network Day
Registrations closed.
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
POSTER SUBMISSION: CLOSED
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
The Plenary Speaker is Prof. Adrian Roitberg, University of Florida and his talk will be “Is Quantum Chemistry Amenable for Machine Learning? Are the Computers Coming for Our Jobs?"
Programme
Session 1
09:50—10:00 Welcome and opening remarks
10:00—10:30 Dr James McDonagh, IBM Research Group, "Parameterization and automation of coarse-grained simulations for industrial chemical formulation".
10:30—11:00 Dr Laia Vila-Nadal, University of Glasgow, "POMzites a roadmap for inverse design in metal oxide chemistry".
11:00—11:30 Jonathan Colburn, University of St Andrews, "Quantifying Electrostatic Preorganisation in Heme Peroxidase Enzymes with QM/MM".
11:30—12:00 Arron Burnage, Heriot-Watt University, "Mechanistic Study of the Room Temperature Acceptorless Dehydrogenation of an Isobutane σ-Complex in the Solid-State".
12:00—13:00 Lunch
Session 2
13:00—13:30 Dr Oliver Henrich, University of Strathclyde, "Coarse-Grained Modelling of DNA-Based Hydrogels and DNA Supercoiling". 13:30—14:00 Dr Daniel Dawson, University of St Andrews, "Computational Insights into the Extensively Disordered GaPO-34A Structure". 14:00—14:30 Dr Xiang Sheng, Stockholm University, "Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology". 14:30—15:00 Dr Rafel Szabla, University of Edinburgh, "Modelling reactions involving UV-induced electron transfer in DNA".
15:00—15:30 Break
Session 3
Plenary Speaker
15:30—16:30 Prof Adrian Roitberg, University of Florida, "Is Quantum Chemistry Amenable for Machine Learning? Are the Computers Coming for Our Jobs?"
16:35 – Sharon Ashbrook, University of St Andrews Investigating Disorder in the Solid State: Multinuclear NMR Spectroscopy and First-Principles Calculations.
