Detalhe da pesquisa
1.
Recent advances in the SISSO method and their implementation in the SISSO++ code.
J Chem Phys
; 159(11)2023 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37721326
2.
Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100).
Phys Rev Lett
; 128(24): 246101, 2022 Jun 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35776460
3.
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
MRS Bull
; 46(11): 1016-1026, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-35221466
4.
Data-driven equation for drug-membrane permeability across drugs and membranes.
J Chem Phys
; 154(24): 244114, 2021 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241352
5.
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications.
Inorg Chem
; 58(22): 14939-14980, 2019 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31668070
6.
Publisher's Note: "Data-driven equation for drug-membrane permeability across drugs and membranes" [J. Chem. Phys. 154, 244114 (2021)].
J Chem Phys
; 155(3): 039901, 2021 07 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34293893
7.
Big data of materials science: critical role of the descriptor.
Phys Rev Lett
; 114(10): 105503, 2015 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-25815947
8.
Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx.
Phys Rev Lett
; 111(13): 135501, 2013 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-24116790
9.
Autocatalytic and cooperatively stabilized dissociation of water on a stepped platinum surface.
J Am Chem Soc
; 134(46): 19217-22, 2012 Nov 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23098232
10.
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery.
Top Catal
; 65(1-4): 196-206, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35185306
11.
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence.
ACS Catal
; 12(4): 2223-2232, 2022 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-35223138
12.
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides.
Nat Commun
; 13(1): 419, 2022 01 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35058444
13.
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning.
Nat Commun
; 12(1): 6234, 2021 10 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-34716341
14.
Surface-induced crystallization in supercooled tetrahedral liquids.
Nat Mater
; 8(9): 726-30, 2009 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-19668207
15.
Identifying domains of applicability of machine learning models for materials science.
Nat Commun
; 11(1): 4428, 2020 09 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32887879
16.
New tolerance factor to predict the stability of perovskite oxides and halides.
Sci Adv
; 5(2): eaav0693, 2019 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-30783625
17.
(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature.
J Phys Chem Lett
; 10(3): 685-692, 2019 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30681851
18.
Phenylalanine near inorganic surfaces: conformational statistics vs specific chemistry.
J Am Chem Soc
; 130(8): 2634-8, 2008 Feb 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-18251476
19.
Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties.
J Am Chem Soc
; 130(40): 13460-4, 2008 Oct 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-18788811
20.
Insightful classification of crystal structures using deep learning.
Nat Commun
; 9(1): 2775, 2018 07 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-30018362