Streamlined computational chemistry workflows
The advanced workflows and tools module of the Amsterdam Modeling Suite includes ready-to-use and customizable multiscale workflows to optimize materials & processes. Two main application areas include catalysis and organic electronics, where we have worked with partners (ReaxPro EU consortium, Simbeyond MIT project) to develop integrated multiscale computational modeling workflows.
We provide an integrated workflow from the atomistic to reactor-scale, spanning reaction discovery at the atomistic level, kinetics, and computational fluid dynamics (CFD). Researchers have also successfully integrated output from automatic reaction rates from reactive molecular dynamics runs with their local CFD codes.
To help you optimize your OLED devices from atomistic to the device level, we provide OLED workflow tools to deposit different (doped) layers, and automatically extract charge transfer and excitation properties in a format that can be used with Simbeyond’s simulation methods to calculate I-V curves, efficiency, and optical properties.