The rich and often surprising chemistry of organometallic (or metalorganic) complexes means that atomic-scale simulations are an important way to elucidate structure, bonding and reactivity.

In this free webinar, we look at simulations of organometallic complexes as precursor molecules for the deposition or etching of materials. Chemical vapor deposition, vapor phase epitaxy, atomic layer deposition and atomic layer etching comprise a family of materials processing techniques that all depend on three key precursor properties: volatility, reactivity and decomposition.

Presenting this webinar is Simon Elliott – a director of atomic level process simulation at Schrödinger. Over the course of an hour, he focuses on these properties, explaining how computing physical properties is equally important for organometallics in homogeneous and heterogeneous catalysis.

Finally, Simon presents simulation workflows integrating quantum mechanics with automatic structure generation, showing the thermodynamics of adsorption during growth or etching and the bond dissociation reactions that are typical of thermal decomposition.

By the end of this webinar you will have…

  • Learned about the key properties of precursors that are critical for nanoscale materials processing
  • Gained a firm understanding of how atomic-scale simulations are utilised to predict the volatility, reactivity and decomposition of organometallics at surface
  • Seen practical examples of how machine learning technologies are implemented to drive innovation in materials processing

Portrait close up photo of Simon Elliott, director at Schrodinger

Speaker: Simon Elliott

Simon Elliott is a director of atomic level process simulation at Schrödinger. From 2001-2018 he led a research group at Tyndall National Institute, Ireland. Prior to that, he studied chemistry at Trinity College Dublin and Karlsruhe Institute of Technology. Elliott qualified as a project management professional and is a fellow of the Royal Society of Chemistry. He was co-chair of the 16th International Conference on Atomic Layer Deposition and chair of a 175-member COST network on the same topic.

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Schrödinger is a leading provider of advanced molecular simulations and enterprise software solutions and services for its clients in the materials science research space. Schrödinger also establishes deep partnerships and collaborations with companies in such fields as petrochemical, semiconductor, aerospace, and specialty chemicals. Founded in 1990, Schrödinger has nearly 500 employees and operations in the United States, Europe, Japan, and India, as well as business partners in China and Korea.

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