ISSN:2643-1564

Matlab R2019a Chebfun Toolbox (version 5.7.0)

MATLAB R2020b

R-package. Computes the Danish Pesticide Load Indicator as described in Kudsk et al. (2018) and Moehring et al. (2019) for pesticide use data. Additionally offers the possibility to directly link pesticide use data to pesticide properties given access to the Pesticide properties database (Lewis et al., 2016) .

Changes: parametrization of SFAM molecular mechanics model (large and small systems) GAFF molecular mechanics model interface through SCINE to xTB and Sparrow automated set-up of QM/MM calculations (including automated QM region selection) single-point calculations with the molecular mechanics models and with QM/MM models Hessian matrix available with MM models structure optimizations and molecular dynamics simulations with MM models and with QM/MM models library functions to build molecular machine learning models from quantum chemical reference data

Source package for the immersive, dynamic visualization of undirected, weighted graphs. Using the Fruchterman-Reingold method, force-directed graphs are drawn in a Virtual-Reality system. The user can walk through the data, as well as move vertices using controllers, while the network display rearranges in realtime according to Newtonian physics.

A Matlab script to compute the seismic response of a planar rocking block

KiNetX is a fully automated kinetic modeler that takes careful account of uncertainty in reaction-network parameters (activation free energies or rate constants). The KiNetX meta-algorithm comprises systematic mechanism reduction, uncertainty propagation, global sensitivity analysis, and more.

Python code for JSON Flattening and Conversion to Parquet