CiTOS@ULiège

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1. NMR_Tensor_Analysis NMR_Tensor_Analysis Public

   This Python script automates the analysis of raw 1H-NMR kinetic data through a built-in non-negative Tucker tensor decomposition, providing an estimation of the number of chemical species present.

   Python

2. KineticFitToolkit KineticFitToolkit Public

   This script builds on the Chemical Kinetics package using lmfit for differential equations, adding quantitative metrics and Q-Q plots for model evaluation. It features an intuitive data-loading int…

   Python 1

3. TS_geometry_ML_prediction TS_geometry_ML_prediction Public

   This repository contains the Python scripts used to reproduce the machine-learning analyses for predicting transition state structures related to nitroso electrophilic aminations.

   Python

4. Tools-for-Flow-Chemistry Tools-for-Flow-Chemistry Public

   Useful hardware tools for flow chemistry

   Python