Detalhe da pesquisa
1.
Chemprop: A Machine Learning Package for Chemical Property Prediction.
J Chem Inf Model
; 64(1): 9-17, 2024 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38147829
2.
Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation.
J Phys Chem A
; 128(14): 2891-2907, 2024 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38536892
3.
Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions.
J Phys Chem A
; 128(21): 4335-4352, 2024 May 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38752854
4.
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning.
J Chem Inf Model
; 63(15): 4574-4588, 2023 08 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37487557
5.
Characterizing Uncertainty in Machine Learning for Chemistry.
J Chem Inf Model
; 63(13): 4012-4029, 2023 07 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37338239
6.
Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods.
J Phys Chem A
; 127(27): 5637-5651, 2023 Jul 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37381077
7.
Experimental Compilation and Computation of Hydration Free Energies for Ionic Solutes.
J Phys Chem A
; 127(48): 10268-10281, 2023 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38010212
8.
Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments.
J Phys Chem A
; 127(14): 3231-3245, 2023 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36999979
9.
On the accuracy of the chemically significant eigenvalue method.
J Chem Phys
; 159(14)2023 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37811829
10.
Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures.
J Am Chem Soc
; 144(24): 10785-10797, 2022 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35687887
11.
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing.
Mol Pharm
; 19(5): 1526-1539, 2022 05 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35435696
12.
Concluding remarks: Faraday Discussion on unimolecular reactions.
Faraday Discuss
; 238(0): 741-766, 2022 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36093929
13.
Examining the accuracy of methods for obtaining pressure dependent rate coefficients.
Faraday Discuss
; 238(0): 380-404, 2022 10 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35792089
14.
Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction.
J Chem Inf Model
; 62(9): 2101-2110, 2022 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34734699
15.
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications.
J Chem Inf Model
; 62(1): 16-26, 2022 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34939786
16.
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy.
J Chem Inf Model
; 62(3): 433-446, 2022 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35044781
17.
RMG Database for Chemical Property Prediction.
J Chem Inf Model
; 62(20): 4906-4915, 2022 10 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-36222558
18.
An Integrated Assessment of Emissions, Air Quality, and Public Health Impacts of China's Transition to Electric Vehicles.
Environ Sci Technol
; 2022 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35171556
19.
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy.
J Phys Chem A
; 126(25): 3976-3986, 2022 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35727075
20.
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical "Soup".
Mol Pharm
; 18(8): 3037-3049, 2021 08 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-34236207