87 Works

AMS transport network vectorisation


Charge qubit in a triple quantum dot with tunable coherence

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R Scripts to Estimate NBL Heights

qcscine/conan-recipes: Release 1.0.0

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qcscine/readuct: Release 1.0.0

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PesticideLoadIndicator (R-Package)

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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) .

qcscine/swoose: Release 1.0.0

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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

Virtual Reality Fruchterman-Reingold Visualization Unity Source Package

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.

Script for the seismic response of a planar rocking block

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

qcscine/kinetx: Release 1.0.0

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.

Code availability for Nature Nanotechnology 20030775A


Code for \"Storage Format for Almost-Homogeneous Data Sets\"

Python code for JSON Flattening and Conversion to Parquet

qcscine/utilities: Release 3.0.1

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qcscine/sparrow: Release 1.0.1

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qcscine/readuct: Release 1.0.1

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Registration Year

  • 2022
  • 2021
  • 2020
  • 2019
  • 2018

Resource Types

  • Software