New Open-Source Tools to Deal with Molecules and their Reactivity (ICIQ Group Leaders Series)


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Online ICIQ Seminar with Prof. Carles Bo

 

BIST ICIQ Carles Bo

Prof. Carles Bo

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).

If would like to attend this seminar, please, register here

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