- Information
- For Academia
- For Industry
- Projects
- Astrophysics
- Bioinformatics
- Computational Chemistry
- Computational Fluid Dynamics
- Using Ansys Fluent on ARCHIE
- Characterization of solid-liquid mixing in a continuous oscillatory baffled crystallizer using CFD
- CFD Simulation of Carbon Absorption Process for Carbon Solidification on Ships
- Combustion sub-model development using high-fidelity DNS data
- Complex Multi-Phase Fluid Dynamics Study in Micro-Scale Systems
- Computational Marine Hydrodynamics
- Development of a Hybrid CFD-DSMC Solver
- Helicopter Multi-Block Code
- High Speed Flow Chemistry Modelling
- Investigation of Cavitation Influence on Rudder-Propeller-Hull Interaction
- Numerical Simulation of a Cylindrical Oscillating Water Column Type Wave Energy Device
- Numerical Simulations of Flapping Wing Dynamics Using a Partitioned Fluid-Structure Interaction Solver with Overset Grids
- Numerical Study of Two Phase Slug Flow in Pipes
- Reduced Basis Modelling for Aircraft Aerodynamics
- Rocket Plumes
- Scalability and Applications of a DSMC Code
- StarDust
- The CFD Development of Non-premixed Dual Fuel Combustion Diesel Engine injected by High-pressure Gas in the Cylinder Chamber
- Computing Science
- CAD-CFD Seamless Integration
- FAIME: A Feature based Framework to Automatically Integrate and Improve Metaheuristics via Examples
- Intelligent Decision Support and Control Technologies for Continuous Manufacturing and Crystallisation of Pharmaceuticals and Fine Chemicals – ICT-CMAC
- Towards an Adaptive SBSE Based Approaches for Cloud Elasticity
- Understanding Problem Difficulty in Heuristic Search
- Digital Rendering
- Earth Science
- Energy Modelling
- Fluid-Structure Interaction
- A fully automated optimisation of a fully parametric vessel for real world conditions
- CFD Simulation for the Analysis of Ships Operating in Extreme Trim
- CFD Simulation of Surge Onset in Centrifugal Compressors
- CFD Simulations to Investigate the Drag Reduction Performance of Shark Skin Inspired Riblet Structure
- CFD Simulations to Investigate the Effect of Retrofitting Technologies to Improve the Energy Efficiency of Bulk Carrier
- Development of Intelligent Forms of Large Ships for Energy Efficient Transportation
- Fluid-Structure Interaction Analysis of a Multi-Bladed Tidal Turbine
- Hydroacoustic Modelling of Underwater Noise
- Hydrodynamics of High Performance Vessels Operating in Shallow Water
- Hydrodynamic Properties of Complex Subsea Structures
- Multi-Scale Modeling of Heart Post-MI
- Numerical Simulations on the Ship Added Resistance in Waves
- Study of Ship Manoeuvring Using CFD
- Valve leak tightness
- Materials Science
- Computational Modelling and Design of Nanoporous Silica Materials
- Computational Solid Mechanics
- Investigation of Dynamic Behaviour of Structures with Heterogeneous Materials
- MD Simulation Study on Nanometric Cutting of Single Crystal Silicon at Elevated Temperatures
- Mechanical Analysis of Cancellous Bone Architecture
- Micro-Fracture of Cementitious Material
- Molecular Dynamics Simulation of Superalloy Under Extreme Environment
- Molecular Studies of Thermodynamic Properties of Nanofluids and Liquids in Nanochannels
- Numerical Modelling of the Friction Stir Welding Process
- Molecular Simulation of Biological Systems
- Beta-Amyloid Adsorption
- Biomolecular and Chemical Physics
- Fast and Accurate Predictions of Physical-Chemical Properties of Drug-Like Molecules
- Interaction of Proteins with Solid Surfaces
- MD Trajectory Pocket Analysis
- Molecular Modelling of Complex Aqueous Brine Solutions
- Protein Adsorption at Liquid Interfaces
- Spontaneous Membrane-Translocating Peptide Adsorption
- The Effect of Surface Chemistry on Protein Adsorption – an Experimental and Simulation Study
- Molecular Simulation for Engineering Applications
- Chemistry Modelling for Planetary Space Craft
- Interfacial Properties of Room-Temperature Ionic Liquids: Electrical Double Layer, RTILs&Nanomaterials and Applications
- Monte Carlo Modelling of Spacecraft Re-Entry
- Next-Generation Flow Systems Engineering
- Reverse Osmosis Membrane Design Using Molecular Dynamics
- Photonics and Plasma Physics
- ALPHA-X : Plasma wakefield acceleration
- Relativistic Plasma Physics: Laser-Driven Radiation Sources and Ultra-High Field Physics
- Semi-classical Monte-Carlo Simulations of Sub-Doppler cooling in 40K
- Novel Methods for Short Wavelength Free Electron Lasers
- New twists in the diffraction of intense laser light
- Renewable Energy
- Systems Biology
- Trajectory Optimisation
- Water Resources
- Documentation
- Login
Mechanistic Studies of Transition-Metal Mediated Catalysis
Research in the Nelson group focusses on understanding mechanisms and structure/activity relationships in chemical reactions mediated by transition metals. Most of our work is experimental in nature, but there are limits to what can be done by experiment; insight from high-quality calculations supports and tests our hypotheses from experimental work. Studies will be conducted to check proposed mechanisms by modelling intermediates and transition states on the reaction pathway using Gaussian09. Structure/activity relationships will be probed by understanding how the energies of these intermediates and transition states change as different substituents are added or removed to the structures.
Ongoing projects include:
- Studies of palladium- and nickel-catalysed cross-coupling reactions, specifically looking at the effect of the structure of the ligand on reactivity, and ‘privileged’ substrates that will react in preference to others. Experimental work has identified several classes of substrate that undergo reaction anomalously quickly, or in preference to other highly-reactive substrates. Computational studies allow us to unpack these reactions and identify why this selectivity is observed. By doing so, we can triage new reactions to understand the preferred site of reactivity, reducing experimental workload using simple computational calculations.
- Studies of ruthenium-catalysed C-H functionalisation using well-defined ruthenium carboxylate complexes, and the effect of different directing groups on selectivity. Experimental studies have ranked several directing groups in order of their reactivity, and now we seek to understand which fundamental step of the reaction determines this selectivity. This will help us design new catalysts and new reactions, and confidently apply these C-H functionalisation reactions in retrosynthesis.
- Studies of new ligand systems such as those based on selenium derivatives of N-heterocyclic carbenes. Our studies of their initial coordination chemistry to metals such as copper, silver, and gold – and those of others working in the field – have revealed a number of possible structures. The structure that is preferred in solution will have a considerable effect on the stability, reactivity, and potentially selectivity of these catalysts, so we are using computational studies to understand why specific ligand yield specific structures.
This work is important because it adds an important extra dimension to our research, and one that often leads to a more well-rounded, solid, and complete study. We seek not only to understand experimental observations from the laboratory, but to be able to calibrate our calculations so that we can confidently predict selectivity and reactivity in new scenarios. As such, the use of theoretical calculations can help us publish our (predominantly experimental) work in more impactful journals that cater to a broader audience.
For more information about the project contact Dr David Nelson (david.nelson [at] strath [dot] ac [dot] uk), Strathclyde Chancellor’s Fellow at the Department of Pure and Applied Chemistry at the University of Strathclyde.
For a list of the research areas in which ARCHIE-WeSt users are active please click here.