相关论文: Are Strong Bronsted Acids Necessarily Strong Lewis…
We study the bending rigidity of highly charged stiff polyelectrolytes, for both a single chain and many chains forming a bundle. A theory is developed to account for the interplay between competitive binding of counterions and charge…
Protogalactic environments are typically identified using quasar absorption lines, and these galactic building blocks can manifest as Damped Lyman-Alpha Absorbers (DLAs) and Lyman Limit Systems (LLSs). We use radio observations of Faraday…
Three general modes are distinguished in the deformation of a thin shell; these are stretching, drilling, and bending. Of these, the drilling mode is the one more likely to emerge in a soft matter shell (as compared to a hard, structural…
Heavy-ion collisions at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory and the Large Hadron Collider at CERN probe matter at extreme conditions of temperature and energy density. Most of the global properties of the…
The effective elasticity of highly charged stiff polyelectrolytes is studied in the presence of counterions, with and without added salt. The rigid polymer conformations may become unstable due to an effective attraction induced by…
We develop of a field-theoretic approach for the treatment of both the non-local and the non-linear response of structured liquid dielectrics. Our systems of interest are composed of dipolar solvent molecules and simple salt cations and…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
The chemical abundances in damped Lyman-alpha systems (DLAs) show more than 2 orders of magnitude variation at a given epoch, possibly because DLAs arise in a wide variety of host galaxies. This could significantly bias estimates of…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
The structures of dilute electrolyte solutions close to non-uniformly charged planar substrates are systematically studied within the entire spectrum of microscopic to macroscopic length scales by means of a unified classical density…
We address the need to generate faithful explanations of "black box" Deep Learning models. Several tests have been proposed to determine aspects of faithfulness of explanation methods, but they lack cross-domain applicability and a rigorous…
The electrostatic contribution to twist rigidity of DNA is studied, and it is shown that the Coulomb self-energy of the double-helical sugar-phosphate backbone contributes considerably to twist rigidity of DNA--the electrostatic twist…
On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…
Lithium-salt-based deep eutectic solvents, where the only cation is Li+, are promising candidates as electrolytes in electrochemical energy-storage devices like batteries. We have performed broadband dielectric spectroscopy on three such…
The state of protonation/deprotonation of surfaces has far-ranging implications in all areas of chemistry: from acid-base catalysis$^1$ and the electro- and photocatalytic splitting of water$^2$, to the behavior of minerals$^3$ and…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such…
Using our sample of the most metal-rich damped Lyman $\alpha$ systems (DLAs) at z$\sim2$, and two literature compilations of chemical abundances in 341 DLAs and 2818 stars, we present an analysis of the chemical composition of DLAs in the…
Recent experiments measuring the electrical conductivity of DNA molecules highlight the need for a theoretical model of ion transport along a charged surface. Here we present a simple theory based on the idea of unbinding of ion pairs. The…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…