Resultados de investigación

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

General information for the experimental section, kinetic plots, structural analysis, and NMR spectra., Peer reviewed

Two supplementary videos showing the spatio-temporal evolution of a 3 species communities for short and long interaction ranges respectively plus a short description of the parameters used in each video., Peer reviewed

General information for the experimental section, structural analysis of complexes 2, 7, 8, and 10, computational details, energies of optimized structures, NICS scan curve for complex 2, induced current density (ACID) of complex 2, NBO7 analysis and π NBO orbitals for complexes OsH{κ2-C,O-[C(Ph)NC(CH3)O]}(IPr)(PiPr3) and 3, observed and calculated UV-vis spectra of complexes 2-4 and 6-10, analysis of computed UV/Vis data, theoretical analysis of molecular orbitals, spin density distribution for the optimized triplet T1, cyclic voltammograms of complexes 2 and 6-10, normalized excitation and emission spectra of complexes 2-4 and 6-10, and NMR spectra. (PDF). Atomic coordinates of complexes 2–10 (XYZ)., Peer reviewed

4 pages. -- Table S1: Summary of COMSOL parameters. -- Table S2: Truth table for an AND-gate based on a pure Si slab. -- Table S3: Truth table for an AND-gate based on a pure Ge slab. -- Figure S1: Temperature and thermal conductivity distributions along a Si(1−x)Gex slab for different spatial atomic distributions. -- Figure S2: Thermal conductivity distributions in various alloy systems. -- Figure S3: Comparison of rectification in various alloy systems. -- Figure S4: Comparison of the effectiveness as x is varied., Peer reviewed

The supporting information: Scheme S1. Synthesis of compound 4; Scheme S2. Synthesis of compound 2; Scheme S3; Synthesis of compound 2Au; Scheme S4. Synthesis of (tht)AuCl; Scheme S5. Synthetic scheme for the preparation of the model p-ethynyl-toluene gold(I) complex 6Au; Scheme S6. Reaction of 6Au with an excess of TBACl to produce the dimeric anionic species [7Au]−; Scheme S7. Scheme of the side reaction of the chloride complex of 2Au with and excess of TBACl to produce chloride complexes of the anionic dimer [8Au]−. Table S1: Table of induced chemical shifts of the titration of 2Au with TBACl; Table S2: Table of induced chemical shifts of 2 upon addition of TBACl; Table S3: Table of induced chemical shifts of 3 upon addition of TBACl; Table S4: Binding constants (K) and the thermodynamic parameters (ΔH, TΔS and ΔG in Kcalꞏmol−1) obtained from the ITC titration experiments of TBACl and 2, 3 and 2Au at 288 K in acetone. Figures S1–S6: NMR characterization of compound 4. Figures S7–S13: NMR characterization of compound 2. Figures S14–S18: NMR characterization of compound 2Au; Figures S19–S21: NMR characterization of compound 6Au; Figures S22–S25: 1H NMR titrations of 2Au with TBACl in DCM: spectra and fit of the chemical shifts; Figures S26–S29: 1H NMR titrations of 2 with TBACl in DCM: spectra and fit of the chemical shifts; Figures S30–S33: 1H NMR titrations of 3 with TBACl in DCM: spectra and fit of the chemical shifts; Figures S34 and S35: 1H NMR titrations of 2 and 3 with TBACl in acetone; Figure S36–S38: Isothermal Titration Calorimetry experiments in acetone. Figure S39: Thermodynamic parameters (ΔH, TΔS and ΔG in Kcalꞏmol−1) of the 1:1 complexes of 2Au, 2 and 3 with TBACl in acetone; Figures S40–S46: NMR experiments from the study of the formation of the anionic-bis(alkynyl)gold(I) complexes [7Au]− and [8Au]−; Figures S47–S50: 1H NMR Pair-wise competitive experiments., Peer reviewed

21 pages. -- PDF file includes: 1 Simulation of Raman thermometry experiment. -- 2 Exfoliated MoSe2 flakes on PDMS and thickness determination. -- 3 Raman spectra as a function of incident laser power on suspended MoSe2 crystals. -- 4 Temperature calibrations at suspended and supported regions of MoSe2 crystals. -- 5. Thermal transport simulation. -- 6 Experimental approach: eliminating substrate-induced artifacts. -- 7 Experiment vs literature. -- 8 Phonon dispersions for different MoSe2 layers. -- 9 Theory vs literature. -- 10 Calculated temperature dependence of thermal conductivity. -- 11 Calculated in-plane thermal conductivity of MoSe2, WSe2 and MoS2. -- 12 Phonon lifetimes for monolayer and bulk MoSe2. -- 13 Cumulative spectral conductivity ratios at 300 K. -- 14 Determination of laser spot size. -- Table S1: Optical absorption, power and temperature coefficients., ICN2 was supported by the Severo Ochoa program from Spanish MINECO Grant No. SEV-2017-0706 and Generalitat de Catalunya (CERCA program and Grant 201756R1506)., Peer reviewed