Plenary Speaker

Prof. Kim Jelfs

Imperial College London

Remembering the Lab in Computational Molecular Materials Discovery

University of Strathclyde

Benchmarking 3D Structure-based Molecule Generators

University of Glasgow

Determination of Vibrational Modes of Aromatic VOCs Using DFT Methods and Bayesian Inference

University of Aberdeen

Solid-state Paramagnetic NMR Calculations of Next-generation Battery Materials

University of Edinburgh

Little Big Data: Machine Learning Strategies for Experimental Data

University of St. Andrews

Halogen Bonding in Catalysis: New Pathways for Oxidative Addition?

University of Edinburgh

The Effect of Hydration and Dynamics on the Mass Density of Single Proteins

University of St. Andrews

Mechanistic Insights from DFT: Alkane Activation at an Iridium PONOP Complex in the Solid State

University of Strathclyde / ARCHIE-WeSt

Interaction of Fluorescent Dye Rhodamine 6G with Silica Nanoparticles

Heriot-Watt University

In Search of Enzyme Activation: A Computational Workflow for Evaluating Allosteric Drug Candidates