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Au 21 cage structures and their magic number tri‐cations

Abstract (Expand)

We examine the stability and properties of three Au21 cage structures, one with D3 symmetry and denoted as Au21 (D3), which is novel, and the other two with C2v symmetry. One, denoted as Au21 (C2v-1), … has been previously reported but the other, denoted as Au21 (C2v-2), is novel. As reference Au21 structures, we also examine a sheet isomer and a compact isomer, Au21 (Cs-Tetra), formed by adsorbing an Au atom on Au20 (Td). For all structures, we consider charge ranging from −1 to +4. For the Au21 cage structures, a primary property of interest is their spherical aromaticity, as measured by their nucleus independent chemical shift. Our focus is on charge +3 since each gold atom is assumed to contribute one (6s) valence electron, and 18 is a magic number for shell closing. We find that, although Au21 (D3)+3 has the largest aromaticity, it is not the most stable urn:x-wiley:00207608:media:qua26191:qua26191-math-0001 cage species. Surprisingly, Au21 (C2v-2), which is not even stable as a neutral cage species, is the most stable tri-cation cage species. We also examine the stability of (neutral) Au21Xn cage structures relative to Au21Xn structures derived from Au21 (Cs-Tetra) (with X = F, Cl, Br, I and n = 1, 3, 5). We find that, although Au21F3 derived from Au21 (D3) has the largest aromaticity, it is not the most stable Au21F3 cage structure. Nonetheless, all cage structures are stabilized relative to Au21 (Cs-Tetra) and, remarkably, for the trichlorinated, tribrominated, and triiodineated clusters, at least one cage structure is more stable than its Au21 (Cs-Tetra) counterpart.

Authors: Christopher Ehlert, Xiaojing J. Liu, Ian P. Hamilton

Date Published: 5th Jun 2020

Publication Type: Journal

Myotubularin-related protein 7 activates peroxisome proliferator-activated receptor-gamma

Abstract

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Authors: Philip Weidner, Michaela Söhn, Torsten Schroeder, Laura Helm, Veronika Hauber, Tobias Gutting, Johannes Betge, Christoph Röcken, Florian N. Rohrbacher, Vijaya R. Pattabiraman, Jeffrey W. Bode, Rony Seger, Daniel Saar, Ariane Nunes-Alves, Rebecca C. Wade, Matthias P. A. Ebert, Elke Burgermeister

Date Published: 1st Jun 2020

Publication Type: Journal

Properties of OB star-black hole systems derived from detailed binary evolution models

Abstract

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Authors: N. Langer, C. Schürmann, K. Stoll, P. Marchant, D. J. Lennon, L. Mahy, S. E. de Mink, M. Quast, W. Riedel, H. Sana, P. Schneider, A. Schootemeijer, C. Wang, L. A. Almeida, J. M. Bestenlehner, J. Bodensteiner, N. Castro, S. Clark, P. A. Crowther, P. Dufton, C. J. Evans, L. Fossati, G. Gräfener, L. Grassitelli, N. Grin, B. Hastings, A. Herrero, A. de Koter, A. Menon, L. Patrick, J. Puls, M. Renzo, A. A. C. Sander, F. R. N. Schneider, K. Sen, T. Shenar, S. Simón-Dı́as, T. M. Tauris, F. Tramper, J. S. Vink, X. -T. Xu

Date Published: 1st Jun 2020

Publication Type: Journal

Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis

Abstract

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Author: S. Kashif Sadiq

Date Published: 1st Jun 2020

Publication Type: Journal

Load-Balance and Fault-Tolerance for Massively Parallel Phylogenetic Inference

Abstract

Not specified

Author: Lukas Hubner

Date Published: 1st Jun 2020

Publication Type: Master's Thesis

Structural characterization of an Arf dimer interface: molecular mechanism of Arf‐dependent membrane scission

Abstract

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Authors: Petra Diestelkoetter‐Bachert, Rainer Beck, Inge Reckmann, Andrea Hellwig, Ana Garcia‐Saez, Monika Zelman‐Hopf, Anton Hanke, Ariane Nunes Alves, Rebecca C. Wade, Matthias P. Mayer, Felix Wieland

Date Published: 31st May 2020

Publication Type: Journal

RDA COVID-19 Recommendations and Guidelines

Abstract

This is the final version of the Recommendations and Guidelines from the RDA COVID19 Working Group, and has been endorsed through the official RDA process.

Author: RDA COVID-19 Working Group

Date Published: 28th May 2020

Publication Type: Manual

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