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Charge transport in QD solids is typically understood as thermally activated tunneling or hopping between states that are localized on individual QDs. Here, we show that the slow relaxation that is associated with the disorder-broadened…
We apply the density functional theory for superconductors (SCDFT) based on the local-density approximation (LDA) to alkali-doped fullerides A3C60 with the face-centered cubic structure. We evaluate the superconducting transition…
The dependence of DNA assemblies conductance on relative humidity is investigated theoretically. Following earlier suggestions, we consider the ionic conductivity through the layers of water adsorbed by DNA molecules. The increase in…
We present results of molecular dynamics simulations of strong, flexible polyelectrolyte chains in solution with added salt. The effect of added salt on the polyelectrolyte chain structure is fully treated for the first time as a function…
In one and two component solvents, we calculate the counterion distribution around a charged rod treating the degree of ionization $\alpha$ as an annealed variable dependent on its local environment. In the one component case, $\alpha$ is…
The route to super acidic ionic liquids by proton transfer from molecular super acids to weak molecular bases like pentafluoropyridine, has been described in recent work. Here we consider the process of making super basic ionic liquids by a…
Recently, Maassen et al. measured an appreciable pH difference between the bulk solution and the solution in the lumen of virus-like particles, self-assembled in an aqueous buffer solution containing the coat proteins of a simple plant…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
The global-in-time existence and uniqueness of bounded weak solutions to a spinorial matrix drift-diffusion model for semiconductors is proved. Developing the electron density matrix in the Pauli basis, the coefficients (charge density and…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
We measure the cosmological bias factor of DLAs from their cross-correlation with the Ly$\alpha$ forest absorption, as a function of the DLA metal strength, defined from an average of equivalent widths of the strongest detectable…
Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference…
We obtain the local density of states (LDOS) for any nanoplasmonic system in the frequency range dominated by a localized surface plasmon. By including the Ohmic losses in a consistent way, we show that the plasmon LDOS is proportional to…
Relative elemental abundances, and in particular the alpha/Fe ratio, are an important diagnostic tool of the chemical evolution of damped Ly alpha systems (DLAs). The S/Zn ratio is not affected by differential dust depletion and is an…
The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that in the vicinity of the Fermi energy, the density of…
The Baryon Oscillation Spectroscopic Survey of SDSS-III has provided an unprecedentedly large sample of Damped \lya systems (DLAs), the largest repositories of neutral hydrogen in the Universe. This DLA sample has been used to determine the…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…