Search results for "hell"

Insights into the evolutionary history of the subfamily orthotrichoideae (Orthotrichaceae, Bryophyta): new and former supra-specific taxa so far obsc…

2021

Mosses of the subfamily Orthotrichoideae represent one of the main components of the cryptogam epiphytic communities in temperate areas. During the last two decades, this taxonomical group has undergone an extensive revision that has led to its rearrangement at the generic level. However, their phylogenetic relationships and inferences on the evolutionary patterns that have driven the present diversity have little advanced. In this study, we present a dated molecular phylogenetic reconstruction at the subfamily level, including 130 samples that represent the 12 genera currently recognized within the subfamily, and the analysis of four molecular markers: ITS2, rps4, trnG, and trnL-F. We also…

Electronic Structure and Bonding of Icosahedral Core–Shell Gold–Silver Nanoalloy Clusters Au144–xAgx(SR)60

2011

Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy" clusters Au_(144-x)Ag_x(SR)_60 were reported. Here, density functional theory is used for electronic structure and bonding in Au_(144-x)Ag_x(SR)_60 based on a structural model of the icosahedral Au_144(SR)_60 that features a 114-atom metal core with 60 symmetry-equivalent surface sites, and a protecting layer of 30 RSAuSR units. In the optimal configuration the 60 surface sites of the core are occupied by silver in Au_84Ag_60(SR)_60. Silver enhances the electr…

ChemInform Abstract: A Novel Pathway for Synthesis of Submicrometer-Size Solid Core/Mesoporous Shell Silica Spheres.

2010

Molecular precursors of mesostructured silica materials in the atrane route: A DFT/GIAO/NBO theoretical study

2007

Abstract Quantum chemical calculations using density functional theory have been carried out to investigate two assumed molecular precursors and identified as silatranes (N[OCH2CH2]3Si–OCH2CH2N–(CH2CH2OH)2 and N[OCH2CH2]3Si–OCH2CH2N–(CH2CH2OH)2Na+) which are present in the synthesis of mesoporous silica based material namely “the atrane route”. One of the ways in this synthesis leads to the well-known MCM-41. Additionally, in this work has been also investigated two others molecules such as triethanolamine (TEAH3) and sodatrane which are present in the medium. Gas phase and solution equilibrium geometries of the previous molecules were fully optimized at B3LYP level, modeling solvent effect…

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

2014

An analytic scheme is presented for the evaluation of first derivatives of the energy for a unitary group based spin-adapted coupled cluster (CC) theory, namely, the combinatoric open-shell CC (COSCC) approach within the singles and doubles approximation. The widely used Lagrange multiplier approach is employed for the derivation of an analytical expression for the first derivative of the energy, which in combination with the well-established density-matrix formulation, is used for the computation of first-order electrical properties. Derivations of the spin-adapted lambda equations for determining the Lagrange multipliers and the expressions for the spin-free effective density matrices for…

Micro-analytical identification of the components of varnishes from South Italian historical musical instruments by PLM, ESEM-EDX, microFTIR, GC-MS, …

2014

Abstract A multi-analytical investigation was carried out to study varnish micro-samples from historical stringed musical instruments from the collection of the “Vincenzo Bellini” Conservatory in Palermo (Italy). This paper reports on the results of the application of five micro-destructive techniques: optical microscopy analysis of cross-sections, micro-Fourier transform infrared spectroscopy, gas chromatography coupled with mass spectrometry, pyrolysis gas chromatography coupled with mass spectrometry with thermochemolysis, and environmental scanning electron microscopy with X-ray microanalysis. The study provides microchemical information about the composition of the varnishes of the ins…

Study of percolation and clustering in supercritical water-CO2 mixtures

2008

The microscopic structure of supercritical water-CO(2) mixture is investigated by neutron diffraction experiments exploiting the isotopic HD substitution. The investigated water reach mixtures are in the liquidlike region of the phase diagram, according to the behavior of the radial distribution functions, yet a reduction of the average number of hydrogen bonds, compared to equivalent states of pure water, is found. As a consequence, the average dimension of water clusters is reduced and the system stays below the percolation threshold. These results, along with the shift of the main peaks of the site-site radial distribution functions, suggest that the excess volume in these supercritical …

Vibrational Circular Dichroism of Thiolate-Protected Au25 Clusters: Accurate Prediction of Spectra and Chirality Transfer within the Mixed Ligand She…

2019

We have prepared Au25(PET)18-2x((R)-FBI-NAS)x(PET = 2-phenylethylthiol, (R)-FBINAS = (R)-5,5',6,6',7,7',8,8'-octafluoro-[1,1'-binaphthalene]-2,2'-dithiol) mixed ligand shell clusters via ligand exchange. Two fractions with different composition of the ligand shell were separated using size-exclusion chromatography and studied by infrared (IR) spectroscopy and vibrational circular dichroism (VCD). Both IR and VCD spectra are dominated by FBINAS vibrations although PET is more abundant on the cluster. Calculated VCD spectra on a model cluster Au25(SH)16(FBINAS)1 depend on the charge state of the cluster, and the anion is in excellent agreement with the experimental spectra of the Au25(PET)18-…

Bioinspired self-assembly of tyrosinase-modified silicatein and fluorescent core-shell silica spheres.

2014

Inspired by the intermolecular cross-linking of mussel foot proteins and their adhesive properties, tyrosinase has been used to modify recombinant silicatein. DOPA/DOPAquinone-mediated cross-linking and interfacial interactions enhanced both self-assembly of silicatein building blocks and templating of core–shell silica spheres, resulting in fluorescent biomimetic silicatein–silica hybrid mesofibers.

Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory

2000

Abstract A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density functional theory methods. The method preserves the optimized integral-driven structure of conventional direct methods. Efficiency and scaling behavior of the new method are illustrated for DNA fragments.