Search results for "element"
showing 10 items of 13601 documents
Functional a posteriori error estimates for boundary element methods
2019
Functional error estimates are well-established tools for a posteriori error estimation and related adaptive mesh-refinement for the finite element method (FEM). The present work proposes a first functional error estimate for the boundary element method (BEM). One key feature is that the derived error estimates are independent of the BEM discretization and provide guaranteed lower and upper bounds for the unknown error. In particular, our analysis covers Galerkin BEM and the collocation method, what makes the approach of particular interest for scientific computations and engineering applications. Numerical experiments for the Laplace problem confirm the theoretical results.
On O(h[sup4])-superconvergence of piecewise bilinear FE-approximations
1987
A parallel FE-splitting up method to parabolic problems
1989
On optimal shape design of systems governed by mixed Dirichlet-Signorini boundary value problems
1983
Carbon Dioxide Activation and Reaction Induced by Electron Transfer at an Oxide-Metal Interface
2015
A model system has been created to shuttle electrons through a metal-insulator-metal (MIM) structure to induce the formation of a CO2 anion radical from adsorbed gas-phase carbon dioxide that subsequently reacts to form an oxalate species. The process is completely reversible, and thus allows the elementary steps involved to be studied at the atomic level. The oxalate species at the MIM interface have been identified locally by scanning tunneling microscopy, chemically by IR spectroscopy, and their formation verified by density functional calculations.
An efficient method for selective oxidation of (oxime)Pt(II) to (oxime)Pt(IV) species using N,N-dichlorotosylamide
2016
The oxidation of (oxime)PtII species using the electrophilic chlorine-based oxidant N,N-dichlorotosylamide (4-CH3C6H4SO2NCl2) was studied. The reactions of trans-[PtCl2(oxime)2] (where oxime = acetoxime, cyclopentanone oxime, or acetaldoxime) with this oxidant led to trans-[PtCl4(oxime)2] products. The oxidation of trans-[Pt(o-OC6H4CH = NOH)2] at room temperature gave trans-[PtCl2(o-OC6H4CH = NOH)2], whereas the same reaction upon heating was accompanied by electrophilic substitution of the benzene rings. peerReviewed
DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition.
2018
Oxides are an important class of materials and are widely used, for example, as supports in heterogeneous catalysis. In a number of industrial catalytic processes, oxide supports actively participate in chemical transformations by releasing lattice oxygen anions. While this is intuitively understood for reducible oxides, the reducibility of irreducible oxides may be modified via nanoengineering or upon inclusion of foreign species. Our calculations predict that the ability of irreducible monoclinic zirconia to release oxygen improves substantially upon deposition of rhodium. Through a comprehensive screening of Rh/ZrO2 with different size of the rhodium species, we find that a Rh adatom and…
Controlling Oxidative Addition and Reductive Elimination at Tin(I) via Hemi-Lability.
2021
We report on the synthesis of a distannyne supported by a pincer ligand bearing pendant amine donors that is capable of reversibly activating E–H bonds at one or both of the tin centres through dissociation of the hemi-labile N–Sn donor/acceptor interactions. This chemistry can be exploited to sequentially (and reversibly) assemble mixed-valence chains of tin atoms of the type ArSn{Sn(Ar)H} n SnAr ( n = 1, 2). The experimentally observed (decreasing) propensity towards chain growth with increasing chain length can be rationalized both thermodynamically and kinetically by the electron-withdrawing properties of the –Sn(Ar)H– backbone units generated via oxidative addition. peerReviewed
First measurement of quarkonium polarization in nuclear collisions at the LHC
2021
The polarization of inclusive J/$\psi$ and $\Upsilon(1{\rm S})$ produced in Pb-Pb collisions at $\sqrt{s_{\rm{NN}}}=5.02$ TeV at the LHC is measured with the ALICE detector. The study is carried out by reconstructing the quarkonium through its decay to muon pairs in the rapidity region $2.5<y<4$ and measuring the polar and azimuthal angular distributions of the muons. The polarization parameters $\lambda_{\theta}$, $\lambda_{\phi}$ and $\lambda_{\theta\phi}$ are measured in the helicity and Collins-Soper reference frames, in the transverse momentum interval $2<p_{\rm T}<10$ GeV/$c$ and $p_{\rm T}<15$ GeV/$c$ for the J/$\psi$ and $\Upsilon(1{\rm S})$, respectively. The polarization parameter…
Abelian Sylow subgroups in a finite group, II
2015
Abstract Let p ≠ 3 , 5 be a prime. We prove that Sylow p-subgroups of a finite group G are abelian if and only if the class sizes of the p-elements of G are all coprime to p. This gives a solution to a problem posed by R. Brauer in 1956 (for p ≠ 3 , 5 ).