Detalhe da pesquisa
1.
Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales.
Chem Rev
; 123(18): 10838-10876, 2023 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37286529
2.
Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water-Gas Shift Activity.
J Am Chem Soc
; 145(19): 10847-10860, 2023 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37145876
3.
Proton Relay for the Rate Enhancement of Electrochemical Hydrogen Reactions at Heterogeneous Interfaces.
J Am Chem Soc
; 145(48): 26016-26027, 2023 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37976467
4.
Environment of Metal-O-Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles.
J Am Chem Soc
; 143(14): 5540-5549, 2021 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33819019
5.
Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy.
Inorg Chem
; 60(5): 3117-3130, 2021 Mar 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-33544594
6.
The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study.
J Chem Phys
; 155(4): 044702, 2021 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34340378
7.
Hydrogen Bonding Enhances the Electrochemical Hydrogenation of Benzaldehyde in the Aqueous Phase.
Angew Chem Int Ed Engl
; 60(1): 290-296, 2021 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32770641
8.
Selective acetylene hydrogenation over single metal atoms supported on Fe3O4(001): A first-principle study.
J Chem Phys
; 152(15): 154703, 2020 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32321273
9.
Formation of Supported Graphene Oxide: Evidence for Enolate Species.
J Am Chem Soc
; 140(15): 5102-5109, 2018 04 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-29401394
10.
Chiral-Selective Formation of 1D Polymers Based on Ullmann-Type Coupling: The Role of the Metallic Substrate.
Small
; 13(13)2017 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-28121375
11.
Accelerating Dynamics of H on Graphene by Coadsorbates.
J Phys Chem A
; 121(29): 5520-5523, 2017 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28632388
12.
Comparing Ullmann Coupling on Noble Metal Surfaces: On-Surface Polymerization of 1,3,6,8-Tetrabromopyrene on Cu(111) and Au(111).
Chemistry
; 22(17): 5937-44, 2016 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26879625
13.
Passivation of surface states of α-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study.
J Chem Phys
; 144(9): 094701, 2016 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26957170
14.
Hydrogenated graphene and hydrogenated silicene: computational insights.
Chemphyschem
; 16(8): 1733-8, 2015 Jun 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-25820304
15.
Nitrogen electrochemically reduced to ammonia with hematite: density-functional insights.
Phys Chem Chem Phys
; 17(22): 14317-22, 2015 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25482262
16.
On the electronic, structural, and thermodynamic properties of Au supported on α-Fe2O3 surfaces and their interaction with CO.
J Chem Phys
; 143(3): 034704, 2015 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26203039
17.
Reactivity of graphene and hexagonal boron nitride in-plane heterostructures with oxygen: a DFT study.
Chemphyschem
; 15(11): 2372-6, 2014 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24862336
18.
Defective α-Fe2O3(0001): an ab initio study.
Chemphyschem
; 15(14): 2930-5, 2014 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-25045043
19.
Photo-driven oxidation of water on α-Fe2O3 surfaces: an ab initio study.
J Chem Phys
; 140(6): 064703, 2014 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24527933
20.
Unraveling the Role of Solvation and Ion Valency on Redox-Mediated Electrosorption through In Situ Neutron Reflectometry and Ab Initio Molecular Dynamics.
JACS Au
; 4(3): 919-929, 2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38559709