Resultados de investigación

Experimental and computational details, characterization data, rate constants measured, Cartesian coordinates and energies of the stationary points located, and crystallographic data for (±)-6 and (SP)-12., Peer reviewed

TG/DTG/SDTA-MS and DSC curves for the series of compounds S1 and S2, emission and excitation spectra of yttrium-based compounds Za1 and Za2, section of synthesis and structural characterization for DZa7, and X-ray crystallographic information (CIF files) for the series of compounds S1 and S2, and compound DZa7., Peer reviewed

Synthesis of 4-((4-((4-ethynylphenyl)ethynyl)phenyl)ethynyl)benzoic acid (HOPEA). Full description of the material., Peer reviewed

By combining ab initio simulations with state-of-the-art electron microscopy and electron energy loss spectroscopy, we study the mechanism of electron beam damage in nitrogen-doped graphene and carbon nanotubes. Our results show that the incorporation of nitrogen atoms results in noticeable knock-on damage in these structures already at an acceleration voltage of 80 kV, at which essentially no damage is created in pristine structures at corresponding doses. Contrary to an early estimate predicting rapid destruction via sputtering of the nitrogen atoms, in the case of substitutional doping, damage is initiated by displacement of carbon atoms neighboring the nitrogen dopant, leading to the conversion of substitutional dopant sites into pyridinic ones. Although such events are relatively rare at 80 kV, they become significant at higher voltages typically used in electron energy loss spectroscopy studies. Correspondingly, we measured an energy loss spectrum time series at 100 kV that provides direct evidence for such conversions in nitrogen-doped single-walled carbon nanotubes, in excellent agreement with our theoretical prediction. Besides providing an improved understanding of the irradiation stability of these structures, we show that structural changes cannot be neglected in their characterization employing high-energy electrons., T.S. received support from the Finnish Foundation for Technology Promotion. T.S., H.J., and E.I.K. further acknowledge financial support from the CNB-E project of the Aalto MIDE program and from the LiBaCAM project of TEKES. J.K. and A.V.K. acknowledge financial support from Helsinki University Funds and Academy of Finland through several projects as well as CSC Ltd. Finland for computational resources. S.K., U.K., and J.C.M. acknowledge the financial support by the DFG (German Research Foundation) and the Ministry of Science, Research and the Arts (MWK) of Baden-Wuerttemberg in the frame of the SALVE (Sub Angstrom Low-Voltage Electron microscopy) project. V.S. acknowledges an EC Grant No. 266391 related to the project ELECTROGRAPH (FP7/2007-2013)., Peer reviewed

Caffeine and 2-methylimidazole UV–vis spectra in water, TGA curves, XRD patterns of CAF@ZIF-8 powders at different encapsulation and release conditions and temperatures, SEM images, FTIR spectra, and resolution parameters for some of the materials obtained., Peer reviewed

Synthesis conditions, number, and kind of observed nanotubes and distribution of chiral indices for all the identified nanotubes., Peer reviewed

DLS size distributions in water suspensions, room temperature emission spectra and their deconvolution fitting procedure, emission peak energies, illustrative time-resolved emission spectra and emission decay curves (at 10 and 300 K), CIE chromaticity diagram, and photostability under continuous UV irradiation of the organosilica NPs., Peer reviewed

Additional computational studies for the first 10 orbitals of coronene and corannulene with Pt atoms and a relevant discussion., Peer reviewed

Details about two-phase Taylor flow characterization, film thickness and slug length calculations, and dispersion in hydrophobic microchannels., Peer reviewed

1) TEM images of TEG-SPIONs samples synthesized by using different heating rate to heat from 25 to 280 °C and by using different aging at 180 at 280 °C. 2) TEM micrographs of sample aliquots extracted from the reaction at different reaction time., Peer reviewed