Detalhe da pesquisa
1.
An Atomically Dispersed Mn-Photocatalyst for Generating Hydrogen Peroxide from Seawater via the Water Oxidation Reaction (WOR).
J Am Chem Soc
; 145(30): 16584-16596, 2023 Aug 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37487055
2.
Lignin-Supported Heterogeneous Photocatalyst for the Direct Generation of H2O2 from Seawater.
J Am Chem Soc
; 144(6): 2603-2613, 2022 02 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35129333
3.
Π-Π Stacking Complex Induces Three-Component Coupling Reactions To Synthesize Functionalized Amines.
Angew Chem Int Ed Engl
; 61(49): e202212083, 2022 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36227269
4.
A close view of the organic linker in a MOF: structural insights from a combined 1H NMR relaxometry and computational investigation.
Phys Chem Chem Phys
; 22(27): 15222-15230, 2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32601632
5.
Structure and dynamics of gold nanoparticles decorated with chitosan-gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery.
Phys Chem Chem Phys
; 21(24): 13099-13108, 2019 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31169276
6.
Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization.
Phys Chem Chem Phys
; 21(10): 5435-5447, 2019 Mar 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30793143
7.
Molecular dynamics simulations of melting and sintering of Si nanoparticles: a comparison of different force fields and computational models.
Phys Chem Chem Phys
; 20(3): 1707-1715, 2018 Jan 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-29265136
8.
Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution.
Small
; 12(44): 6134-6143, 2016 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-27671233
9.
Experimental and theoretical XPS and NEXAFS studies of N-methylacetamide and N-methyltrifluoroacetamide.
Phys Chem Chem Phys
; 18(3): 2210-8, 2016 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26691541
10.
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.
Langmuir
; 31(23): 6321-31, 2015 Jun 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-26010674
11.
NEXAFS and XPS studies of nitrosyl chloride.
Phys Chem Chem Phys
; 17(14): 9040-8, 2015 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25754872
12.
The effects of ferulic acid on ß-amyloid fibrillar structures investigated through experimental and computational techniques.
Biochim Biophys Acta
; 1830(4): 2924-37, 2013 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-23291428
13.
Cysteine on TiO2(110): a theoretical study by reactive dynamics and photoemission spectra simulation.
Langmuir
; 30(29): 8819-28, 2014 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-25020148
14.
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.
Phys Chem Chem Phys
; 16(21): 10112-28, 2014 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24531740
15.
Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110).
Langmuir
; 29(32): 10194-204, 2013 Aug 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-23855985
16.
Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations.
Phys Chem Chem Phys
; 15(35): 14736-47, 2013 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23904010
17.
Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.
Phys Chem Chem Phys
; 15(11): 3736-51, 2013 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23389748
18.
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.
Phys Chem Chem Phys
; 15(36): 15062-77, 2013 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23925839
19.
Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution.
Phys Chem Chem Phys
; 15(1): 244-54, 2013 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23160171
20.
Stability and potential degradation of the α',ß'-epoxyketone pharmacophore on ZnO nanocarriers: insights from reactive molecular dynamics and density functional theory calculations.
J Mater Chem B
; 11(25): 5870-5881, 2023 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37306738