Detalhe da pesquisa
1.
Reaction Templates: Bridging Synthesis Knowledge and Artificial Intelligence.
Acc Chem Res
; 2024 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38924502
2.
Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections.
Phys Chem Chem Phys
; 26(10): 8390-8396, 2024 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38406868
3.
Exploring the Diverse Landscape of Biaryl-Containing Peptides Generated by Cytochrome P450 Macrocyclases.
J Am Chem Soc
; 145(40): 22047-22057, 2023 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37756205
4.
Correlated Local Fluctuations in the Hydrogen Bond Network of Liquid Water.
J Am Chem Soc
; 144(29): 13127-13136, 2022 07 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-35820142
5.
Single-Atom Molybdenum-N3 Sites for Selective Hydrogenation of CO2 to CO.
Angew Chem Int Ed Engl
; 61(37): e202203836, 2022 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35852815
6.
Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation.
J Am Chem Soc
; 143(14): 5355-5363, 2021 04 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33730503
7.
Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning.
J Am Chem Soc
; 142(44): 18836-18843, 2020 11 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33104335
8.
Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals.
J Chem Inf Model
; 60(4): 1996-2003, 2020 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32208718
9.
Selective nitrogen capture by porous hybrid materials containing accessible transition metal ion sites.
Nat Mater
; 16(5): 526-531, 2017 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27992421
10.
Polyselenide Anchoring Using Transition-Metal Disulfides for Enhanced Lithium-Selenium Batteries.
Inorg Chem
; 57(4): 2149-2156, 2018 Feb 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29376647
11.
Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts.
Phys Chem Chem Phys
; 20(32): 21095-21104, 2018 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30074598
12.
A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support.
Phys Chem Chem Phys
; 20(17): 12149-12156, 2018 May 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-29682651
13.
A local environment descriptor for machine-learned density functional theory at the generalized gradient approximation level.
J Chem Phys
; 148(24): 241742, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960349
14.
Direct Imaging of Co-CUK-1 Framework with H2O Guests.
Microsc Microanal
; 29(Supplement_1): 1770-1771, 2023 Jul 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37613937
15.
Stability, Molecular Sieving, and Ion Diffusion Selectivity of a Lamellar Membrane from Two-Dimensional Molybdenum Disulfide.
Nano Lett
; 17(4): 2342-2348, 2017 04 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28296407
16.
Artificial neural network for the configuration problem in solids.
J Chem Phys
; 146(6): 064103, 2017 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28201916
17.
Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery.
Proc Natl Acad Sci U S A
; 111(2): 599-604, 2014 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24379365
18.
Correction to "Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation".
J Am Chem Soc
; 143(19): 7590, 2021 May 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-33961430
19.
Alcohol Dimer is Requisite to Form an Alkyl Oxonium Ion in the Proton Transfer of a Strong (Photo)Acid to Alcohol.
Chemistry
; 22(13): 4340-4, 2016 Mar 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26757097
20.
Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M2 (dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy.
Chemistry
; 22(22): 7444-51, 2016 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-27105924