Detalhe da pesquisa
1.
Computational prediction of complex cationic rearrangement outcomes.
Nature
; 625(7995): 508-515, 2024 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-37967579
2.
Computational planning of the synthesis of complex natural products.
Nature
; 588(7836): 83-88, 2020 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33049755
3.
Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis.
Nat Mater
; 23(1): 108-115, 2024 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-37919351
4.
Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki-Miyaura Coupling.
J Am Chem Soc
; 144(11): 4819-4827, 2022 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35258973
5.
On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective.
J Am Chem Soc
; 143(4): 1807-1815, 2021 02 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-33471520
6.
Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent Interactions.
Angew Chem Int Ed Engl
; 60(28): 15230-15235, 2021 07 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33876554
7.
Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks.
J Am Chem Soc
; 141(43): 17142-17149, 2019 10 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-31633925
8.
Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors.
Angew Chem Int Ed Engl
; 58(14): 4515-4519, 2019 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30398688
9.
Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.
J Comput Chem
; 34(21): 1797-9, 2013 Aug 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-23696072
10.
Reactivity patterns of imidazole, oxazole, and thiazole as reflected by the polarization justified Fukui functions.
J Phys Chem A
; 117(7): 1596-600, 2013 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23327161
11.
Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling.
Science
; 378(6618): 399-405, 2022 10 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36302014
12.
Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields.
J Chem Theory Comput
; 16(5): 3420-3429, 2020 May 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-32282205
13.
Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry.
Science
; 369(6511)2020 09 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-32973002
14.
Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir.
Chem Sci
; 11(26): 6736-6744, 2020 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33033595
15.
Predicting substituent effects on activation energy changes by static catalytic fields.
J Mol Model
; 24(1): 28, 2017 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29274012
16.
Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.
J Chem Theory Comput
; 13(2): 945-955, 2017 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28103023
17.
Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model.
J Phys Chem B
; 118(51): 14727-36, 2014 Dec 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-25420234