169,957 research outputs found
Publisher Correction: Fe-functionalized paramagnetic sporopollenin from pollen grains: one-pot synthesis using ionic liquids (Scientific Reports, (2020), 10, 1, (12005), 10.1038/s41598-020-68875-6)
No full textIn the original version of this Article, F. Rossella was incorrectly listed as a corresponding author. The correct corresponding author for this Article is C.S. Pomelli. Correspondence and request for materials should be addressed to [email protected]. This error has now been corrected in the HTML and PDF versions of the Article
Reply to the comment on ?Computational studies on organic reactivity in ionic liquids? by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412
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Effective generation of molecular cavities in polarizable continuum model by DefPol procedure RID E-4986-2010 RID C-3671-2008
No full textA new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with Linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution. (C) 1999 John Wiley & Sons,Inc
Ab initio study of the SN@ reaction CH3Cl+CL- -> Cl- + CH3Cl in supercritical water with the PCM model
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Combined Use of Scanning Electron Microscopy-Energy-Dispersive X-ray Spectroscopy and Fourier Transform Infrared Imaging Coupled with Principal Component Analysis in the Study of Ancient Egyptian Papyri
No full textThis paper reports the results of a spectroscopic study on the chemistry of some small papyrus fragments arising from three Egyptian excavation sites. The aim of this investigation was to verify the possibility to identify significant differences in ancient Egyptian papyri using noninvasive analytical methods, that is, ATR (attenuated total reflection)-FTIR (Fourier transform infrared) spectroscopic imaging and scanning electron microscopy-energy-dispersive X-ray spectroscopy. Differences in both lignin and cellulose compositions, which are difficult to detect with traditional FTIR and FTIR imaging spectral analysis, were revealed by the multivariate approach, and the second derivative spectroscopy was applied to enhance the spectrum resolution. Thus, it has been possible to recognize a fragment characterized by the presence of lead and of long chain aliphatic organic compound, which are not present in the other fragments, in the ink region. These data show not only that the combination of these techniques can provide important chemical information, such as to evidence the different compositions and manufacture of each papyrus, but also that metal inks were probably used also in ancient Egyptian papyri
A tessellationless integration grid for the polarizable continuum model reaction field RID E-4986-2010
No full textA new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the molecular surface is not partitioned in tesserae, but a set of sampling points is chosen. These points are weighted according to they position on the surface. The new procedure is tested against the GEPOL tesselation method. (C) 2004 Wiley Periodicals, Inc
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution RID E-4986-2010
No full textA procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure. (C) 2001 John Wiley & Sons, Inc
An improved iterative solution to solve the electrostatic problem in the polarizable continuum model
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