Detalhe da pesquisa
1.
Lamellar Ionenes with Highly Dissociative, Anionic Channels Provide Lower Barriers for Cation Transport.
J Am Chem Soc
; 145(29): 16200-16209, 2023 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37459594
2.
Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling.
J Chem Inf Model
; 63(18): 5794-5802, 2023 09 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-37671878
3.
Learning pair potentials using differentiable simulations.
J Chem Phys
; 158(4): 044113, 2023 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36725529
4.
Expanded [23]-Helicene with Exceptional Chiroptical Properties via an Iterative Ring-Fusion Strategy.
J Am Chem Soc
; 144(51): 23421-23427, 2022 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36525313
5.
From free-energy profiles to activation free energies.
J Chem Phys
; 157(8): 084113, 2022 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36050004
6.
Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure-Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx.
Angew Chem Int Ed Engl
; 61(28): e202201837, 2022 Jul 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35506452
7.
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites.
J Chem Phys
; 154(17): 174109, 2021 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241075
8.
Graph similarity drives zeolite diffusionless transformations and intergrowth.
Nat Mater
; 18(11): 1177-1181, 2019 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31591531
9.
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks.
J Chem Phys
; 153(16): 164501, 2020 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33138411
10.
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach.
Nat Mater
; 15(10): 1120-7, 2016 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-27500805
11.
UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation.
Phys Chem Chem Phys
; 19(47): 31684-31691, 2017 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29165500
12.
Photocell Optimization Using Dark State Protection.
Phys Rev Lett
; 117(20): 203603, 2016 Nov 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27886483
13.
Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: towards rational design of anti-microbial surfaces.
Phys Chem Chem Phys
; 18(40): 28101-28109, 2016 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-27722271
14.
Alkylating potential of styrene oxide: reactions and factors involved in the alkylation process.
Chem Res Toxicol
; 27(10): 1853-9, 2014 Oct 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-25222830
15.
ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-Learning Rationalization of Hydrothermal Parameters.
ACS Cent Sci
; 10(3): 729-743, 2024 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38559304
16.
One-Pot Synthesis of CHA/ERI-Type Zeolite Intergrowth from a Single Multiselective Organic Structure-Directing Agent.
ACS Appl Mater Interfaces
; 16(12): 14661-14668, 2024 Mar 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38477906
17.
Design of Cytotoxic T Cell Epitopes by Machine Learning of Human Degrons.
ACS Cent Sci
; 10(4): 793-802, 2024 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-38680558
18.
Mechanisms of lactone hydrolysis in acidic conditions.
J Org Chem
; 78(14): 6880-9, 2013 Jul 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-23731203
19.
Mechanisms of lactone hydrolysis in neutral and alkaline conditions.
J Org Chem
; 78(14): 6868-79, 2013 Jul 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-23758295
20.
Thermal Half-Lives of Azobenzene Derivatives: Virtual Screening Based on Intersystem Crossing Using a Machine Learning Potential.
ACS Cent Sci
; 9(2): 166-176, 2023 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36844486