CoarseAIR
October 5, 2021 · View on GitHub
Fortran 2008 Code for State-to-State and Coarse-Grained Quasi-Classical Trajectory (QCT) Method
(Merged to chess-uiuc/CoarseAirQCT)
Please, refer to CoarseAIR/README/CoarseAIR_Users_Manual.pdf for instructions and user's manual
Please cite:
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S Venturi - Machine Learning and Uncertainty Quantification Framework for Predictive Ab Initio Hypersonics - Ph.D. Thesis, University of Illinois at Urbana-Champaign (2021)
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S Venturi, RL Jaffe, M Panesi - Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces - The Journal of Physical Chemistry A 124 (25), 5129–5146 (2020)
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S Venturi, MP Sharma, B Lopez, M Panesi - Data-Inspired and Physics-Driven Model Reduction for Dissociation: Application to the O2+O System - The Journal of Physical Chemistry A 124 (41), 8359-8372 (2020)