Filters

2025 - 20263

Settings

Now showing1 - 3 of 3
  • Some of the metrics are blocked by your 
    consent settings
    Item type:Research Data, Access status: with files ,
    Source Code for 3D Cellular Automata of Polymer Structural Response to Solvent Quality
    (2026-09-07)
    Korotenko, Vasilii
    ;
    Smirnova, Irina
    ;
    Gurikov, Pavel
    This dataset contains the Python source code used for three-dimensional cellular automata simulations of polymer structural response to solvent quality. The repository includes simulation scripts, post-processing and visualization tools, automated tests, analysis scripts, and workflows for reproducing the reported figures and simulation datasets. The model describes polymer segments and solvent on a three-dimensional cubic lattice using local polymer-solvent exchange moves, fixed chain connectivity, excluded volume, bond-crossing rejection, nearest-neighbor interactions, and Metropolis-type acceptance. Poor-, theta-like-, and good-solvent conditions are controlled through the polymer-solvent interaction energy. The repository includes README documentation, software dependencies, reproducibility instructions, random seeds, source-code checksums, and scripts for reproducing the complete simulation-to-figure workflow. The source code is released under the MIT License.
    Data Type: Source Code
      37  69
  • Some of the metrics are blocked by your 
    consent settings
    Item type:Research Data, Access status: with files ,
    Supporting Information and Computational Data for “Thermodynamic Mapping of 1,5-Dimethylcytosine Autoxidation Pathways: A Quantum Chemical Study”
    (2026-07-20)
    Korotenko, Vasilii
    ;
    Zipse, Hendrik
    This dataset contains supporting information and computational data for the manuscript “Thermodynamic Mapping of 1,5-Dimethylcytosine Autoxidation Pathways: A Quantum Chemical Study”. The data include optimized molecular geometries, tautomeric and conformational structures, radical intermediates, representative transition-state structures, and additional computational files used for the quantum-chemical analysis of bond dissociation energies, radical stabilization energies, reaction energies, and activation barriers. The dataset is intended to support the reproducibility and reuse of the thermodynamic mapping of selected autoxidation pathways of 1,5-dimethylcytosine and related oxidized cytosine derivatives.
    Data Type: Dataset
      48  38
  • Some of the metrics are blocked by your 
    consent settings
    Item type:Research Data, Access status: with files ,
    LAMMPS Simulation Files Supporting the Study "Molecular Dynamics Study of Hydrogen Bonding in Neutral Alginate: Structural Insights and Solvent Uptake Effects"
    (2025-06-18)
    Korotenko, Vasilii
    This dataset contains input files for the LAMMPS program, each configured with specific simulation settings. The files are numbered from 1 to 5, corresponding to sequential simulation steps.
    Data Type: Simulation Data
      110  175