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.
  2. Effects of time-filtering the Navier-Stokes equations: Additional Material 

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

    Summers, Tyler H.; Hudoba de Badyn, Mathias (2022)
  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 ...
  5. CNN for mapping event landslides 

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

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

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

    Hudoba de Badyn, Mathias; Farhat, Omar (2021)
  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
  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 ...
  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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