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 ML models could assist chemists with reaction prediction, optimization, and mechanistic interrogation. This talk will cover the Doyle groupās effortsā¦
Chromatographic Data are the main source of information for any work involving the synthesis or analysis of small molecules ā We have developed a software package for the analysis of chromatographic data termed MOCCA. It allows the export of data from the acquisition instruments to a vendor-independent and non-proprietary dataā¦
The synthesis of molecular materials and supramolecular systems is challenging ā in part because their formation and self-assembly is strongly influenced by reaction environment. We use three approaches to control supramolecular synthesis and/or self-assembly: 1) tuning the building blocks;1 2) varying the interaction strength between building blocks,2and 3) controlling the reactionā¦
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 representations for accelerating the prediction of open shell transition metal complex properties and subsequently extended this effort to prediction ofā¦
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 a consequence of the very large and highly multidimensional search space where even minor changes in the catalyst structures canā¦
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 and setup, from these industries. Only in the last two decades, FBR have started to be utilized in the pharmaceuticalā¦
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 chemicals and fuels from carbon dioxide. Specifically, the project will focus on developing cutting edge catalysts and methods for carbonā¦
The āX-ray Microscopy in Catalysisā (XRM) group based at KIT strives to understand the structure and function of heterogeneous catalytic materials and processes – promoting efficient chemical synthesis, energy conversion technologies, and emissions control. To achieve this, we perform advanced X-ray imaging studies at synchrotron light sources – allowing deepā¦
We are seeking a postdoctoral research fellow to work on an EPSRC funded multi-institutional project ā Nitridic and Carbidic Interstitial Pd Nanoparticles for Directed Catalysis. This is an interdisciplinary partnership between researchers at the University of Southampton (Dr Peter Wells, Dr Marina Carravetta, and Prof. Chris Skylaris), Queenās University Belfastā¦
Applications are invited for enthusiastic individuals with experience in nanophotonics, plasmonics, chemical physics and/or nanofabrication to join the CPLAS research team in the Experimental Solid State Group in the Department of Physics at Imperial College London. The successful candidate will be part of our Catalytic Plasmonics (CPLAS) research programme. Weā¦
