| Publication | Date of Publication | Type |
|---|
| Code and Data for the Publication: "Solvation free energies of anions: from new reference data to predictive models" | 2025-02-13 | Dataset |
| Dataset for: Pooling solvent mixtures for solvation free energy predictions | 2024-12-01 | Dataset |
| Supporting materials for: pKa Prediction in Non-Aqueous Solvents | 2024-11-18 | Dataset |
| High Accuracy Barrier Heights, Enthalpies, and Rate Coefficients for Chemical Reactions | 2024-08-15 | Dataset |
| RDB19-Rad | 2024-06-05 | Dataset |
| Dataset, splits, models, and scripts for the QM descriptors prediction | 2024-02-15 | Dataset |
| Autonomous, multiproperty-driven molecular discovery: from predictions to measurements and back | 2023-12-22 | Dataset |
| Benchmark Data for Chemprop | 2023-11-09 | Dataset |
| IonSolv-Aq Dataset for: Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes | 2023-11-08 | Dataset |
| Dataset for "ConfSolv: Prediction of solute conformer free energies across a range of solvents" | 2023-10-25 | Dataset |
| Data sets and machine learning models for: Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates | 2023-06-17 | Dataset |
| EnzymeMap | 2023-04-18 | Dataset |
| Data sets and machine learning models for: Predicting critical properties and acentric factor of fluids using multi-task machine learning | 2023-04-06 | Dataset |
| QM and COSMO-RS calculation results and experimental data for: Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods | 2023-03-17 | Dataset |
| Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments" | 2022-10-24 | Dataset |
| SolProp Dataset for: Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures | 2022-07-01 | Dataset |
| Datasets for: Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy | 2022-01-19 | Dataset |
| Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion" | 2021-10-04 | Dataset |
| Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry | 2020-03-18 | Dataset |
Balanced splitting and rebalanced splitting
SIAM Journal on Numerical Analysis | 2014-02-24 | Paper |
Using adaptive proper orthogonal decomposition to solve the reaction-diffusion equation
Applied Numerical Mathematics | 2009-01-30 | Paper |
On the one-dimensional recovery and microstructural evaluation of shocked alumina
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences | 2008-05-22 | Paper |
Obtaining accurate solutions using reduced chemical kinetic models: a new model reduction method for models rigorously validated over ranges
Combustion Theory and Modelling | 2007-02-15 | Paper |
Global solution of semi-infinite programs
Mathematical Programming. Series A. Series B | 2005-06-14 | Paper |
Interval methods for semi-infinite programs
Computational Optimization and Applications | 2005-04-25 | Paper |
Rate-based screening of pressure-dependent reaction networks
Computer Physics Communications | 2002-05-01 | Paper |
