Xiaorui Dong

Massachusetts Institute of Technology — United States

Materials Science · Physical Sciences

9h-index323citations24works5.42yr avg
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Research Topics

Machine Learning in Materials Science(9), Chemical Thermodynamics and Molecular Structure(9), Advanced Combustion Engine Technologies(6), Thermal and Kinetic Analysis(6), Advanced Chemical Physics Studies(5)

Publications24 total

Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks
The Journal of Physical Chemistry A·2024· 10 cited
Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
The Journal of Physical Chemistry A·2024· 8 citedOpen Access
Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
2024· 1 citedOpen Access
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation
The Journal of Physical Chemistry A·2024· 10 cited
Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
2024· 1 citedOpen Access
A Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation
2024· 2 citedOpen Access
Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling
Industrial & Engineering Chemistry Research·2024· 6 cited
Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling
2023· 1 citedOpen Access
Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
2023· 3 citedOpen Access
Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
2023Open Access
Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column
Industrial & Engineering Chemistry Research·2023· 14 cited
Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software
International Journal of Chemical Kinetics·2023· 39 citedOpen Access
Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments
The Journal of Physical Chemistry A·2023· 13 citedOpen Access
A wide range experimental and kinetic modeling study of the oxidation of 2,3-dimethyl-2-butene: Part 1
Combustion and Flame·2023· 3 citedOpen Access
Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments"
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments"
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
RMG Database for Chemical Property Prediction
Journal of Chemical Information and Modeling·2022· 134 citedOpen Access
The RMG Database for Chemical Property Prediction
2022· 10 citedOpen Access
Automatically generated model for light alkene combustion
Combustion and Flame·2022· 39 citedOpen Access
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Frequent Co-authors

William H. Green(24), Hao‐Wei Pang(13), Duminda S. Ranasinghe(10), Alon Grinberg Dana(8), Colin A. Grambow(8), A. Mark Payne(8), Haoyang Wu(6), Matthew S. Johnson(5), Erik Ninnemann(5), Andrew Laich(5), Subith Vasu(5), Kevin Spiekermann(4), Gianmaria Pio(4), Angiras Menon(4), Ryan J. Gillis(3), Mengjie Liu(3), Nathan W. Yee(3), Ernesto Salzano(3), Jessica Baker(3), Yunsie Chung(2)