Abstract

Coding, which is at the heart of computational chemistry, is now being driven by the open-source software movement that favours re-use of code for fast and easy assembly of new applications. Data is the other piece of the game. The open-data movement is triggering profound changes in the way we work. In this talk I will summarize the main features of the flagship project of ICIQ’s CompChem groups, ioChem-BD, which is our web platform for storing, processing, and publishing CompChem data, and will discuss some projects around it. Then, I will present recent results obtained using two new tools: (i) Analysis of complex reaction networks in catalysis (gTOFfee) (ii) Prediction of reaction mechanisms and speciation in solution (POMSimulator).

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