Over Exploring Reactivity with the Amsterdam Modelling Suite

Exploring Reactivity with the Amsterdam Modelling Suite

Avondlezing door dr. Rosa Bulo, georganiseerd door de Rotterdamsche Chemische Kring.

Exploring Reactivity with the Amsterdam Modelling Suite The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for computational chemistry and materials science at electronic (quantum mechanics) and atomistic scales. It comes with an intuitive graphical user interface to set up, run, monitor, visualize and analyze jobs. It also has a Python interface for advanced workflows, job management, and analysis. On top of our core tools for energy and property computations, we are part of several consortia aiming to develop intuitive workflows for reactivity exploration and product predictions. These large projects will ultimately yield workflows that span from our atomistic scale to the reactor scale. Our contributions implement a range of methods for automated reactivity searches for molecules and materials, reaction network creation, and reaction network analysis. Our broad approach to reactivity exploration has the major advantage that it will make a wide range of novel strategies available through a single accessible interface.

CV Dr. Rosa Bulo – Software Developer
Rosa obtained her PhD in 2004, combining experiments with computational chemistry at the VU University in Amsterdam. She got more interested in developing new methods for multi-scale molecular dynamics simulations of chemical reactions in solution. After postdocs at the ETH and BASF she obtained a VENI fellowship at the VU in 2007, did another postdoc in Lyon, and started as assistant professor at Utrecht University under a VIDI fellowship in 2013. She joined SCM in 2019 and currently works on workflows that combine molecular dynamics simulations and trajectory analysis tools.

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Stuur daartoe een mail naar chemischekringrotterdam@gmail.com.

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