Automating Chemical HTE workflow and dataflow
This presentation will look at some of the challenges and progress made in automating Chemical HTE and associated flow of data between systems. Biography Simon gained his MChem in Chemistry…
Tag: catalysis
Flexible Automation: A New Approach to Meet Evolving Challenges
Automated executions of chemical synthesis and discovery has risen as a critical enabling technology. New tools combining advanced robotics with experiment planning by machine learning, known as self-driving labs, are…
Providing accurate chemical reactivity prediction with ML models
Numerous disciplines, such as image recognition and machine translation, have been revolutionized by using machine learning (ML) to leverage big data. In organic synthesis, providing accurate chemical reactivity prediction with…
Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening
Chromatographic Data are the main source of information for any work involving the synthesis or analysis of small molecules – We have developed a software package for the analysis of…
Developing tools to discover and optimise complex chemical systems
The synthesis of molecular materials and supramolecular systems is challenging – in part because their formation and self-assembly is strongly influenced by reaction environment. We use three approaches to control…
Accelerating open shell transition metal catalyst discovery with machine learning
The vast space of all theoretical open shell transition metal catalysts challenges conventional experimentation or computation (i.e., with density functional theory, DFT). I will describe how we have built tailored…
Data-driven workflows to guide experiments and understand ligand effects in catalysis
Traditionally, discovery in catalysis is an empirical process that is mostly reliant on human knowledge and intuition and often involves extensive, iterative trial-and-error screening rather than quantitative predictions. This is…
Trickle Bed Reactors An Emerging Technology In Pharma
Since the 1930s, fixed bed reactors (FBR) have been operated for continuous hydrogenation reactions in the petrochemical/fine chemical industries, with publications each year detailing engineering principles, scientific breakthroughs, equipment design…
Postdoctoral Research Associate with Manchester Metropolitan University
Ambitious and talented individuals with a background in aspects of electrochemistry or sonochemistry are invited to apply to join our multidisciplinary research team investigating new methods for manufacturing net zero…
Research Associate – Postdoc Operando X-ray Diffraction Tomography for Catalysis and Materials Research at DESY
The “X-ray Microscopy in Catalysis” (XRM) group based at KIT strives to understand the structure and function of heterogeneous catalytic materials and processes – promoting efficient chemical synthesis, energy conversion…