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“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!
pKa Prediction in Non-Aqueous Solvents
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Integrating Machine Learning and Large Language Models to Advance Exploration of Electrochemical Reactions
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Pooling Solvent Mixtures for Solvation Free Energy Predictions
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Open source, data-driven synthesis planning
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Toward Accurate Quantum Chemical Thermochemistry: (2) Optimal Methods for Enthalpy Calculations from Comprehensive Benchmarks of 284 Model Chemistries
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Generalizable, Fast, and Accurate DeepQSPR with fastprop
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Battery Electric Long-Haul Trucking with Overnight Charging in the United States: A Comprehensive Costing and Emissions Analysis
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!New modified Arrhenius form to describe the temperature dependence of liquid phase reaction rates
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Revisiting a large and diverse data set for barrier heights and reaction energies: best-practices in density functional theory calculations for chemical kinetics
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Data-Driven Organic Solubility Prediction at the Limit of Aleatoric Uncertainty
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!A comprehensive costing and emissions analysis of blue, green, and combined blue-green ammonia production
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!RIGR: Resonance Invariant Graphical Representation for Molecular Property Prediction
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!A realistic US Long-haul Drive Cycle for Vehicle Simulations, Costing and Emissions Analysis
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Chemprop: A Machine Learning Package for Chemical Property Prediction
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Oxygen Chemistry in Polymer Fouling: Insights from Multiphase Detailed Kinetic Modeling
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Machine learning from quantum chemistry to predict experimental kinetic solvent effects
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!A machine-learning based approach to reaction rate estimation
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Towards Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!Perspective on Automated Predictive Kinetics using Estimates derived from Large Datasets
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis
“` This change replaces the complex “Group” structure with the simple “Text” field structure that the `author_list` field requires. Let me know if it still doesn’t appear after you update the code!When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?
Fundamental and Applied Chemical Kinetics