Recent Submissions 

  1. qcscine/kinetx: Release 1.0.0 

    Proppe, Jonny; Reiher, Markus (2022)
    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.
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  2. Effects of time-filtering the Navier-Stokes equations: Additional Material 

    Oberle, Daniel; Jenny, Patrick; Pruett, C. David (2022)
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  3. Supplementary Software for "Self-Tuning Network Control Architectures" 

    Summers, Tyler H.; Hudoba de Badyn, Mathias (2022)
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  4. FLUKA user routines for spectral detector response simulations 

    Breitenmoser, David (2022)
    This software set contains user routines for spectral detector response simulations using the multi-purpose Monte Carlo code FLUKA version 4.2.1. For more information, please refer to the accompanying publication. Please cite the following publication, if you are using the user routines: Breitenmoser, D., Butterweck, G.,Kasprza, M., Yukihara, E. G., Mayer, S.: Experimental and Simulated Spectral Gamma-Ray Response of a NaI(Tl) Scintillation ...
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  5. CNN for mapping event landslides 

    Prakash, Nikhil (2021)
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  6. Code for mapping historic landslides in Oregon 

    Prakash, Nikhil (2020)
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  7. Blacksmith: Scalable Rowhammering in the Frequency Domain 

    Jattke, Patrick; van der Veen, Victor; Frigo, Pietro; et al. (2022)
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  8. Supplementary Software for "H∞ network optimization for edge consensus" 

    Hudoba de Badyn, Mathias; Farhat, Omar (2021)
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  9. Script for the seismic response of a planar rocking block 

    Vassiliou, Michalis F. (2021)
    A Matlab script to compute the seismic response of a planar rocking block
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  10. qcscine/utilities: Release 4.0.0 

    Bosia, Francesco; Brunken, Christoph; Csizi, Katja-Sophia; et al. (2021)
    Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent calculations and to retrieve molecular orbital coefficients Add support for Turbomole Improve MD: Fix a bug regarding the time step size, check ...
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  11. qcscine/sparrow: Release 3.0.0 

    Bosia, Francesco; Husch, Tamara; Müller, Charlotte H.; et al. (2021)
    Changes: Excited-state calculations with NDDO-CIS and TD-DFTB Added a binary for the calculation of IR and UV/Vis spectra of trajectories Orbital steering calculations possible with binary (using a single system, single point) and Python bindings (can handle an individual system and systems along a trajectory) Can now set symmetry number for thermodynamics calculation Added density matrix RMSD SCF convergence check Calculate atomic second ...
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