Green Research Group
Fundamental and Applied Chemical Kinetics
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Publications
2025
2025
pKa Prediction in Non-Aqueous Solvents
46
2025
2025
Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reactions
64
(
6
)
2025
2025
Pooling Solvent Mixtures for Solvation Free Energy Predictions
13
2025
2025
Open source, data-driven synthesis planning
58
(
11
)
2025
2025
Toward Accurate Quantum Chemical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries
129
(
17
)
2025
2025
Generalizable, Fast, and Accurate DeepQSPR with fastprop
17
(
1
)
2025
2025
Battery Electric Long-Haul Trucking with Overnight Charging in the United States: A Comprehensive Costing and Emissions Analysis
384
2025
2025
New modified Arrhenius form to describe the temperature dependence of liquid phase reaction rates
516
2025
2025
Revisiting a large and diverse data set for barrier heights and reaction energies: best-practices in density functional theory calculations for chemical kinetics
27
2025
2025
Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries
129
2025
2025
Data-Driven Organic Solubility Prediction at the Limit of Aleatoric Uncertainty
16
2025
2025
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models
147
2025
2025
A comprehensive costing and emissions analysis of blue, green, and combined blue-green ammonia production
39
2025
2025
RIGR: Resonance Invariant Graphical Representation for Molecular Property Prediction
2025
2025
PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction
2024
2024
A realistic US Long-haul Drive Cycle for Vehicle Simulations, Costing and Emissions Analysis
2024
2024
Chemprop: A Machine Learning Package for Chemical Property Prediction
64
2024
2024
Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling
63
2024
2024
Machine learning from quantum chemistry to predict experimental kinetic solvent effects
15
2024
2024
A machine-learning based approach to reaction rate estimation
9
2024
2024
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation
128
2024
2024
Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
128
2024
2024
Perspective on Automated Predictive Kinetics using Estimates derived from Large Datasets
56
2024
2024
ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis
56
2024
2024
When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?
146
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33
)
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