Resultados de investigación

General information, crystallographic data, computational details, and NMR spectra (PDF). Cartesian coordinates of calculated structures (XYZ)., Peer reviewed

The Supplementary Material provides the details for the Hamiltonian transformation, the numerical methods, and the supplementary figures for phase diagrams, barrier height, and conductance., Peer reviewed

See the supplementary material for M–H loops after long-term storage of the nitride films (Fig. S1), extra MFM characterization (Fig. S2), and a movie (Fig. S3) of MFM imaging showing the evolution of magnetic domains as a function of an applied field for patterned Co3O4., Peer reviewed

General information for the experimental section, Eyring plots, structural analysis, and NMR spectra (PDF). xyz coordinates (XYZ)., Peer reviewed

Figure S1. Raman spectra of thiophenol molecules at the concentration of 1 M recorded on a glass substrate without any gold nanocolumns at excitation wavelengths of 532 nm (in blue color) and 633 nm (in red color)., Peer reviewed

Screening of reaction conditions, full experimental procedures, characterization data, nonlinear effect study, Hammett study, NMR spectra for new compounds, X-ray analysis of 3j, HPLC traces, computational studies, direct molecular dynamics, optimized geometries, energies, energy profiles, benchmarking, and Cartesian coordinates., Peer reviewed

18 pages. -- Kubo-Greenwood and Landauer-B uttiker methods. -- Supplementary details on simulated structures. -- Supplementary details regarding tight-binding parameters. -- Note on parametrization and system setups. -- Supplementary mean-free-path plots. -- Supplementary results with lower defect concentrations. -- Supplementary LDOS plots. -- Temperature dependence of electrical resistivity p(T), Efros-Shklovskii variable range hopping model. -- Electrical resistivity measurements p(T), In the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different sources of disorder depending on the chemical method used for their synthesis. Most importantly, the precise role of interlayer interaction in promoting or jeopardizing electronic flow remains unclear. Here, thanks to the development of a multiscale computational approach combining first-principles calculations with large-scale transport simulations, the transport scaling laws in multilayer rGO are unraveled, explaining why diffusion worsens with increasing film thickness. In contrast, contacted films are found to exhibit an opposite trend when the mean free path becomes shorter than the channel length, since conduction becomes predominantly driven by interlayer hopping. These predictions are favorably compared with experimental data and open a road toward the optimization of graphene-based composites with improved electrical conduction., Peer reviewed

About The Project Built With Getting Started Prerequisites Installation Test Usage Contributing License Contact, Neural Inverse Design of Nanostructures (NIDN) is a Python project by the Advanced Concepts Team of ESA. The goal of the project is to enable inverse design of stacks of nanostructures, metamaterials, photonic crystals, etc., using neural networks in PyTorch. As forward models, it supports rigorous coupled-wave analysis and a finite-difference time-domain solver. There is an accompanying paper about to be published., Peer reviewed

Figures for the Experimental Section (illustration of the setup utilized for in situ NMR experiments and continuous-flow reactions), control 1H NMR spectra of oxazolones 1, copies of 1H, 13C, and 19F NMR spectra for all new compounds 2 and 3, DP4 characterization of the μ-isomer, conversions (percent) of oxazolones 1 to give cyclobutene-bis(oxazolones) 2 from two consecutive reactions in microreactors, copies of the absorption (UV–vis) spectra of (Z)-oxazolones 1 and selected (E)-oxazolones, quenching experiments, LFP experiments, cyclic voltammograms, and DFT calculations (optimized geometries and tables with absolute and relative energies) (PDF). Geometries: coordinates of all species calculated in Figure 11, using different functionals, basis and solvents (ZIP)., Peer reviewed

19 pages. -- PDF file includes: 1. Materials and methods; 1.2 Characterization methods. -- 2. Supplementary Figures. -- Figure S1. Emission spectra of the a) MEH/EC_0.01, b) MEH/HD_0.01 and c) MEH/TD_0.01 mixtures below and above Tm PCM (exc = 355 nm). -- Figure S2: Normalized absorption and F(R) spectra of a) MEH/DA_0.1, b) MEH/SA_0.1, c) MEH/NA_0.1, and d) absorption spectrum of MEH-PPV in CHCl3. -- Figure S3. Fluorescence spectra recorded for the a) MEH/DA_0.1, b) MEH/SA_0.1 and c) MEH/NA_0.1 mixtures upon several heating-cooling cycles above and below their Tm PCM (exc= 355 nm). -- Figure S4: Temperature-dependent emission spectra of the a) MEH/NA_0.1 and b) MEH/SA_0.1 mixtures registered every 10 oC under UV light (exc = 365 nm). In both cases, temperatures well below and above their respective Tm PCM were scanned. -- Figure S5. Fluorescence spectra recorded upon several heating-cooling cycles for the MEH/DA_0.01 mixture above and below its Tm PCM (exc = 355 nm). -- Figure S6: Normalized absorption and F(R) spectra of a) MEH/DA_0.01, b) MEH/SA_0.01, and c) MEH/NA_0.01. -- Figure S7. 1931 CIE chromaticity coordinates for the emission of the following PCM-MEH-PPV mixtures below and above their respective Tm PCM (exc = 355 nm): (1) MEH/DA_0.1, (2) MEH/SA_0.1, (3) MEH/NA_0.1, (4) MEH/DA_0.01, (5) MEH/SA_0.01 and (6) MEH/NA_0.01. The chromaticity coordinates for the solid and melted samples are shown in black and red, respectively. -- Figure S8. Emission spectra of MEH-PPV, MEH-4, MEH-2 and MEH-1.5 in CH2Cl2. -- Figure S9. a) Temperature-dependent emission spectra of MEH-4/DA_0.1 (exc = 355 nm). b) Fluorescence spectra recorded upon several heating-cooling cycles of MEH-4/DA_0.1 above and below its Tm PCM (exc = 355 nm). -- Figure S10. Temperature-dependent emission spectra of the a) MEH-2/DA_0. 1, b) MEH-2/DA_0.01 mixtures below and above their Tm PCM (exc = 355 nm). -- Figure S11. Normalized absorption and F(R) spectra of a) MEH-4/DA_0.1, b) MEH-4/DA_0.01, c) MEH-2/DA_0.1, d) MEH-2/DA_0.01, and e) absorption spectra of MEH-4 and MEH-2 in CHCl3. -- Figure S12. Temperature-dependent emission spectra of the a) MEH-1.5/NA_0. 1, b) MEH- 1.5/NA_0.01 mixtures below and above their Tm PCM (exc = 355 nm). -- Figure S13. Temperature-dependent pictures and emission spectra of the a) MEH-4/EC_0. 01, b) MEH-4/HD_0.01 mixtures below and above their Tm PCM (exc = 355 nm). -- Figure S14: SEM image of MEH/SA_SLMs. -- Figure S15: Temperature-dependent emission spectra of MEH/DA_SLMs. -- Figure S16: DSC of a) MEH/DA_SLMs and b) MEH/DA@PVA., The ICN2 is funded by the CERCA programme/Generalitat de Catalunya. The ICN2 is supported by the Severo Ochoa Centres of Excellence programme, Grant No. SEV-2017-0706 funded by No. MCIN/AEI/10.13039/501100011033., Peer reviewed