10 papers · ranked by Valyu relevance
Martí Garçon, Andreas Phanopolous, George Sackman, Chris Richardson + 4 more
New heterometallic hydride complexes that involve the addition of {Mg–H} and {Zn–H} bonds to group 10 transition metals (Pd, Pt) are reported. The side-on coordination of a single {Mg–H} to Pd forms a well-defined σ-complex. In contrast, addition of three {Mg–H} or {Zn–H} bonds to Pd or Pt results in the formation of…
Ayaki Sunaga
The structures and some vertical excitation energies of third-row transition metal hexafluorides (MF6, M = Re, Os, Ir, Pt, Au, Hg) were calculated using the multi-reference configuration interaction (MRCI) theory based on exact two-component (X2C) Hamiltonian. The spin-orbit coupling (SOC) was variationally included at…
Authors not listed
Graphite is the anode material in the vast majority of current commercial lithium-ion batteries (LIBs) due to its excellent electrochemical performance and abundant reserves. However, the development of high-performance LIBs still faces technical bottlenecks including limited rate capability, partly because of the slow…
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Unusually high coordination number for elements has been of great interest in chemistry. High coordination number is rather uncommon for the period-2 elements. Here we predict a new class of hexacoordinated carbon compounds with stoichiometry MCF6 (M = Ca, Sr) and K2CF6 using crystal structure predictions assisted by…
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Computational exploration of condensed phases made of potassium and carbon monoxide leads to predictions of stable salts com-posed of cyclic six-membered oxocarbon anions and K+ cations, Kn(C6O6)m. The states of reduction in these systems are wide rang-ing, with C6O6 molecules formally reduced by -2, -3, -3.5 and -6…
Todd Poe, Harry Ramanantoanina, Joseph Sperling, Hannah Wineinger + 9 more
Californium (Z = 98) is the first member of the actinide series displaying metastability of the 2+ oxidation state. Understanding the origin of this chemical behavior requires characterizing Cf(II) materials, but isolating a complex with this state has remained elusive. The source of its inaccessibility arises from the…
Anastasia Sorokina, Dmitry A. Rydnyk, Kirill Yu. Monakhov, Thomas Heine
One of the striking characteristics of the tris(alkoxo)-ligated Lindqvist-type polyoxovanadates [VV6O13{(OCH2)3CR}2]2– in highest oxidation state in solution is the ease of their chemical post-functionalization via the R group. On surfaces it is their conductivity as a function of individual V(3d) redox states. In both…
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A definitive answer on the existence and magnitude of the negative thermal expansion (NTE) and the 13C nuclear magnetic resonance (NMR) signature in C60 fullerene has been previously demonstrated using quantum-mechanical treatments of thermal rovibrational motion. This approach, while accurate, is computationally…
Victoria Benatto, João Paulo de Jesus, Alexandre de Castro, Letícia Assis + 2 more
We carried out theoretical and experimental analyses of ZnO and ZnS nanoparticles as smart semiconductor materials in light-activated antimicrobial coating for application in masks. We used low-cost hydrothermally processable precursors to direct the growth of the coatings on a cotton fabric. Both ZnO and ZnS coatings…
Patrick O'Malley, Felix Rummel
In this report we combine broken symmetry density functional calculations and electron paramagnetic resonance analysis to obtain the electronic structure of the penultimate S3 state of Nature's water oxidising complex and determine the electronic pathway of O-O bond formation. Analysis of the electronic structure…