Detalhe da pesquisa
1.
Suppressing Cis/Trans 'Ring-Flipping' in Organoaluminium(III)-2-Pyridyl Dimers-Design Strategies Towards Lewis Acid Catalysts for Alkene Oligomerisation.
Chemistry
; 30(28): e202303872, 2024 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-38477400
2.
Leveraging Language Model Multitasking To Predict C-H Borylation Selectivity.
J Chem Inf Model
; 64(10): 4286-4297, 2024 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38708520
3.
HSQC Spectra Simulation and Matching for Molecular Identification.
J Chem Inf Model
; 64(8): 3180-3191, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38533705
4.
CONFPASS: Fast DFT Re-Optimizations of Structures from Conformation Searches.
J Chem Inf Model
; 63(14): 4364-4375, 2023 07 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37428183
5.
Potential for Machine Learning to Address Data Gaps in Human Toxicity and Ecotoxicity Characterization.
Environ Sci Technol
; 57(46): 18259-18270, 2023 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37914529
6.
Quantitative In Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm.
J Phys Chem A
; 127(11): 2628-2636, 2023 Mar 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36916916
7.
Selective Functionalisation of 5-Methylcytosine by Organic Photoredox Catalysis.
Angew Chem Int Ed Engl
; 62(26): e202304756, 2023 06 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37118885
8.
Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models.
Chem Res Toxicol
; 34(2): 217-239, 2021 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33356168
9.
VRAI-selectivity: calculation of selectivity beyond transition state theory.
Org Biomol Chem
; 19(17): 3940-3947, 2021 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33949564
10.
N-Triflylphosphoramides: highly acidic catalysts for asymmetric transformations.
Org Biomol Chem
; 19(44): 9565-9618, 2021 11 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34723293
11.
Rapid Route-Finding for Bifurcating Organic Reactions.
J Am Chem Soc
; 142(20): 9210-9219, 2020 05 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32337972
12.
A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid Catalyzed Enantioselective Minisci Reaction.
J Am Chem Soc
; 142(50): 21091-21101, 2020 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33252228
13.
Quantitative Predictions for Molecular Initiating Events Using Three-Dimensional Quantitative Structure-Activity Relationships.
Chem Res Toxicol
; 33(2): 324-332, 2020 02 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31517476
14.
Confidence in Inactive and Active Predictions from Structural Alerts.
Chem Res Toxicol
; 33(12): 3010-3022, 2020 12 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33295767
15.
Structural Alerts and Random Forest Models in a Consensus Approach for Receptor Binding Molecular Initiating Events.
Chem Res Toxicol
; 33(2): 388-401, 2020 02 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31850746
16.
In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays.
Environ Sci Technol
; 54(12): 7461-7470, 2020 06 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32432465
17.
The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation.
Org Biomol Chem
; 17(24): 5886-5890, 2019 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31147659
18.
Guest Binding via N-Hâ â â π Bonding and Kinetic Entrapment by an Inorganic Macrocycle.
Angew Chem Int Ed Engl
; 58(31): 10655-10659, 2019 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-31157489
19.
Using Transition State Modeling To Predict Mutagenicity for Michael Acceptors.
J Chem Inf Model
; 58(6): 1266-1271, 2018 06 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29847119
20.
A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines.
Acc Chem Res
; 49(5): 1029-41, 2016 05 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27128106