Paper:
- Tutorial on WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamics and Kinetics of Atom–Diatom Collisions
- Gaussian Process Regression for State-to-State Integral Cross Sections: The Case of the O + O2 Collision Dissociation Reactions
If WDK-VENUS helps your work, please cite correctly.
Yang, J.; Li, J. Tutorial on WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamics and Kinetics of Atom-Diatom Collisions. ACS Phys. Chem. Au 2026, 6 (1), 1–12. https://doi.org/10.1021/acsphyschemau.5c00106.
Yang, J.; Li, J.; Li, J.; Li, J. Gaussian Process Regression for State-to-State Integral Cross Sections: The Case of the O + O2 Collision Dissociation Reactions. J. Phys. Chem. A 2024, 128 (25), 4966–4975. https://doi.org/10.1021/acs.jpca.4c01445.
The external program is written in Python and documented in a file called workflow.ipynb. Each command block in the file executes a task, some of which can be executed directly and some of which require the user to enter parameters to control the scope of the task execution.
matlab.engine is a Python interface provided by MATLAB that allows users to interact with MATLAB in a Python environment. To use it, you need to install it by running the following command:
>> cd (fullfile(matlabroot,'extern','engines','python'))
>> system('python setup.py install')- Python >= 3.9
- MATLAB >= R2022b
Apache-2.0