Complexes formed by one charged and branched copolymer with an oppositely charged and linear polyion have been investigated by Monte Carlo simulations. A coarse-grained description has been used, in which the main chain of the branched polyion and the linear polyion possess the same absolute charge and charge density. The spatial extension and other structural properties, such as bond-angle ori...

We address how the electronic and geometric structures of metal surfaces determine water-metal bonding by affecting the balance between Pauli repulsion and electrostatic attraction. We show how the rigid d-electrons and the softer s-electrons utilize different mechanisms for the redistribution of charge that enables surface wetting. On open d-shell Pt(111), the ligand field of water alters the ...

The local structure of a Zn, Sn codoped In2O3 thin film grown on ĉ-plane sapphire by pulsed-laser deposition was examined by polarization-dependent x-ray absorption spectroscopy. The bixbyite film structure is both out-of-plane and in-plane oriented, and the structural results show that both Zn and Sn dopants occupy In sites. The In–O bond length is comparable to that in powder In2O3. However, ...

In the smart grid, the intent is to use flexibility in demand, both to balance demand and supply as well as to resolve potential congestion. A first prominent example of such flexible demand is the charging of electric vehicles, which do not necessarily need to be charged as soon as they are plugged in. The problem of optimally scheduling the charging demand of electric vehicles within the cons...

The electronic structures of the LaBa2CU30ysuperconductor were calculated using the band-structure treatment based on the EHMO approach and the role of the oxygen content was investigated. The results show that the oxygen content has a great influence on the band structures and the densities of states near the Fermi level ErThe lower or higher oxygen content results in the suppression of the tr...

NLRP3 is a cytosolic pattern recognition receptor that senses microbes and endogenous danger signals. Upon activation, NLRP3 forms an inflammasome with the adapter ASC, resulting in caspase-1 activation, release of proinflammatory cytokines and cell death. How NLRP3 activation is regulated by transcriptional and posttranslational mechanisms to prevent aberrant activation remains incompletely un...

The use of non-fullerene acceptors in organic photovoltaic (OPV) devices could lead to enhanced efficiencies due to increased open-circuit voltage (VOC) and improved absorption of solar light. Here we systematically investigate planar heterojunction devices comprising peripherally substituted subphthalocyanines as acceptors and correlate the device performance with the heterojunction energetics...

Electron-electron and electron-phonon interactions are two major driving forces that stabilize various charge-ordered phases of matter. In layered compound 1T-TaS2, the intricate interplay between the two generates a Mott-insulating ground state with a peculiar charge-density-wave (CDW) order. The delicate balance also makes it possible to use external perturbations to create and manipulate nov...

The negative charge of this kind of supramolecular assembly is suitable for counter anions in conductive cation radical salts. Not only can it accomplish charge balance in the salt, it can also restrict the packing mode of the donor molecules (= cation radical molecules ∗1 ) which governs the physical properties of the salt. Compared to discrete anions, such as I3 or ClO4 , used in most other c...

We demonstrate the first-ever surface modification of green CdSe/ZnS quantum dots (QDs) using bromide anions (Br-) in cetyl trimethylammonium bromide (CTAB). The Br- ions reduced the interparticle spacing between the QDs and induced an effective charge balance in QD light-emitting devices (QLEDs). The fabricated QLEDs exhibited efficient charge injection because of the reduced emission quenchin...