Publications – Green Research Group

2025

2025

pKa Prediction in Non-Aqueous Solvents

Journal of Computational Chemistry

46

e27517
2025

2025

Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reactions

Angewandte Chemie

64

(
6
)

e202418074
2025

2025

Pooling Solvent Mixtures for Solvation Free Energy Predictions

Chemical Engineering Journal

13

162232
2025

2025

Open source, data-driven synthesis planning

Accounts of Chemical Research

58

(
11
)

1764-1775
2025

2025

Toward Accurate Quantum Chemical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries

J. Phys. Chem. A

129

(
17
)

3949Ð3962
2025

2025

Generalizable, Fast, and Accurate DeepQSPR with fastprop

Journal of Cheminformatics

17

(
1
)

73
2025

2025

Battery Electric Long-Haul Trucking with Overnight Charging in the United States: A Comprehensive Costing and Emissions Analysis

Applied Energy

384

125443
2025

2025

New modified Arrhenius form to describe the temperature dependence of liquid phase reaction rates

Chemical Engineering Journal

516

163300
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

Physical Chemistry Chemical Physics

27

13326-13339
2025

2025

Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

J. Phys. Chem. C

129

12667Ð12678
2025

2025

Data-Driven Organic Solubility Prediction at the Limit of Aleatoric Uncertainty

Nature Communications

16

7497
2025

2025

Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models

Journal of the American Chemical Society

147

30626 -30646
2025

2025

A comprehensive costing and emissions analysis of blue, green, and combined blue-green ammonia production

Energy & Fuels

39

18694Ð18710
2025

2025

RIGR: Resonance Invariant Graphical Representation for Molecular Property Prediction

Journal of Chemical Information and Modeling
2025

2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

J. Phys. Chem. A
2024

2024

A realistic US Long-haul Drive Cycle for Vehicle Simulations, Costing and Emissions Analysis

Transportation Research Record
2024

2024

Chemprop: A Machine Learning Package for Chemical Property Prediction

Journal of Chemical Information and Modeling

64

9Ð17
2024

2024

Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling

Industrial & Engineering Chemistry Research

63

1013-1028
2024

2024

Machine learning from quantum chemistry to predict experimental kinetic solvent effects

Chemical Science

15

2410-2424
2024

2024

A machine-learning based approach to reaction rate estimation

Reaction Chemistry and Engineering

9

1364
2024

2024

Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

Journal of Physical Chemistry A

128

2891Ð2907
2024

2024

Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions

Journal of Physical Chemistry A

128

4335-4352
2024

2024

Perspective on Automated Predictive Kinetics using Estimates derived from Large Datasets

International Journal of Chemical Kinetics

56

637-648
2024

2024

ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis

International Journal of Chemical Kinetics

56

732-747
2024

2024

When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?

Journal of the American Chemical Society

146

(
33
)

23103Ð23120