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91.
We present the results of relativistic and non-relativistic self-consistent field and configuration interaction calculations for the gold atom, using the spin-free no-pair Hamiltonian in a basis set expansion. A new basis set for the gold atom is discussed and its results in relativistic and non-relativistic self-consistent field calculations are compared to those of numerical Dirac-Hartree-Focic and Hartree-Fock calculations, respectively. Excitation energies, electron affinities and ionization potentials were calculated using a multi-reference configuration interaction technique and are in reasonable agreement with experiment in the relativistic case. 相似文献
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Jonathan Pansieri Igor A. Iashchishyn Hussein Fakhouri Lucija Ostoji Mantas Malisauskas Greta Musteikyte Vytautas Smirnovas Matthias M. Schneider Tom Scheidt Catherine K. Xu Georg Meisl Tuomas P. J. Knowles Ehud Gazit Rodolphe Antoine Ludmilla A. Morozova-Roche 《Chemical science》2020,11(27):7031
The mechanism of amyloid co-aggregation and its nucleation process are not fully understood in spite of extensive studies. Deciphering the interactions between proinflammatory S100A9 protein and Aβ42 peptide in Alzheimer''s disease is fundamental since inflammation plays a central role in the disease onset. Here we use innovative charge detection mass spectrometry (CDMS) together with biophysical techniques to provide mechanistic insight into the co-aggregation process and differentiate amyloid complexes at a single particle level. Combination of mass and charge distributions of amyloids together with reconstruction of the differences between them and detailed microscopy reveals that co-aggregation involves templating of S100A9 fibrils on the surface of Aβ42 amyloids. Kinetic analysis further corroborates that the surfaces available for the Aβ42 secondary nucleation are diminished due to the coating by S100A9 amyloids, while the binding of S100A9 to Aβ42 fibrils is validated by a microfluidic assay. We demonstrate that synergy between CDMS, microscopy, kinetic and microfluidic analyses opens new directions in interdisciplinary research.Templating mechanism of S100A9 amyloids on Aβ fibrillar surfaces during amyloid co-aggregation process was revealed by synergy of biophysical methods including charge detection mass spectrometry, microscopy, kinetic and microfluidic analyses. 相似文献
94.
Ur?a?Opara?Kra?ovecEmail author Marko?Topi? Anneke?Georg Andreas?Georg Goran?Dra?i? 《Journal of Sol-Gel Science and Technology》2005,36(1):45-52
Nano-structured WO3-TiO2 layers were prepared by the sol-gel route. To obtain transparent, porous and crack free layers up to 0.8 μ m with a single dipping cycle a templating strategy was used. As a template three-dimensionally network based on organically modified silane was introduced to the WO3 and TiO2 sols. The WO3 layers were dip-coated onto the conductive glass substrate (TCO) and the TiO2 layers on the top of the WO3 layer. The morphology and the structure of the layers were determined by Scanning Electron Microscopy (SEM), High Resolution Transmission Electron Microscopy (HR-TEM), Energy Dispersive X-Ray Spectroscopy (EDXS), Auger and Infrared spectroscopy. SEM image of the WO3-TiO2 layer confirmed the nano-porosity of the layers and give the size of the particles of about 10 nm for TiO2 and 30 nm for WO3 layer. Further analysis indicated that the titanium sol penetrates the WO3 layer. Particles in the WO3 layer consist of a crystalline monoclinic WO3 core surrounded by a 5–10 nm amorphous phase consisting of WO3, TiO2 and SiO2. The WO3-TiO2 layers were used to assemble all solid state photoelectrochromic (PE) devices. Under 1 sun irradiation (1000 W/m2) the visible transmittance of the PE device changes from 62% to 1.6%. The colouring and bleaching processes last about 10 minutes. 相似文献
95.
Markus Follmann Nils Griebenow Michael G. Hahn Ingo Hartung Franz‐Josef Mais Joachim Mittendorf Martina Schfer Hartmut Schirok Johannes‐Peter Stasch Friederike Stoll Alexander Straub Peter Jeschke Ralf Nauen Michael Edmund Beck Hans‐Wilhelm Engels Hans‐Georg Pirkl Reinhard Albers Rolf W. Albach Jens Krause Andreas Hoffmann Holger Casselmann Jeff Dormish 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2013,125(36):9503-9503
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An approach to evaluate the second-order exchange-induction energies of symmetry-adapted intermolecular perturbation theory (SAPT) for single-determinant ground-state monomer wavefunctions has been derived. This approach is correct to all orders of the intermonomer overlap, that is, it takes multiple electron exchange between the monomers into account. The resulting formulae can be written in a compact way and implemented efficiently. Here, the method is employed to investigate the performance of the S 2- or single-exchange approximation at the Hartree-Fock-SAPT level. The list of test systems comprises the prototypical van der Waals- and hydrogen-bridge complexes Ne2, Ar–HF, and (H2O)2, but also the systems HeCl?, NeNa+ and Li+F? involving closed-shell ions. It was found that the errors introduced by the S 2-approximation are more pronounced for the second-order exchange-induction energy than for the first-order exchange energy. While these errors tend to be negligible throughout the well region of complexes such as the neon dimer, they start to be significant in the repulsive part of the well regions of systems such as the water dimer, and in particular for the ionic lithium fluoride molecule. The consequences of these findings for the Hartree-Fock level estimate of higher-order induction plus exchange-induction energies, which is frequently employed in SAPT are also discussed. 相似文献
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Jessica E. Waters Georg Berger Dr. Andrew J. Peel Dr. Raúl García-Rodríguez Dr. Andrew D. Bond Prof. Dominic S. Wright 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(47):12036-12040
Supramolecular main group chemistry is a developing field which parallels the conventional domain of metallo-organic chemistry. Little explored building blocks in this area are main group metal-based ligands which have the appropriate donor symmetry to build desired molecular or extended arrangements. Tris(pyridyl) main group ligands (E(py)3, E=main group metal) are potentially highly versatile building blocks since shifting the N-donor arms from the 2- to the 3-positions and 4-positions provides a very simple way of changing the ligand character from mononuclear/chelating to multidentate/metal-bridging. Here, the coordination behaviour of the first main group metal tris(4-pyridyl) ligands, E(4-py)3 (E=Sb, Bi, Ph−Sn) is explored, as well as their ability to build metal-organic frameworks (MOFs). The complicated topology of these MOFs shows a marked influence on the counter anion and on the ability of the E(4-py)3 ligands to switch coordination mode, depending on the steric and donor character of the bridgehead. This structure-directing influence of the bridgehead provides a potential building strategy for future molecular and MOF design in this area. 相似文献