相关论文: Linear free energy relationships in electrostatic …

Energy levels and fine-structure intervals of the $1s2l2l'$ core-excited states are calculated for ions along the Li isoelectronic sequence from argon to uranium. The calculation is performed by the relativistic configuration-interaction…

The entanglement properties of two-electron atomic systems have been the subject of considerable research activity in recent years. These studies are still somewhat fragmentary, focusing on numerical computations on particular states of…

We demonstrate, within symmetry unrestricted time-dependent density functional theory, the existence of new effects in low-energy nuclear reactions which originate from superfluidity. The dynamics of the pairing field induces solitonic…

The rapidly developing and converging fields of polaritonic chemistry and quantum optics necessitate a unified approach to predict strongly-correlated light-matter interactions with atomic-scale resolution. Combining concepts from both…

The B-spline R-matrix and the convergent close-coupling methods are used to study electron collisions with neutral beryllium over an energy range from threshold to 100 eV. Coupling to the target continuum significantly affects the results…

Structural phase transitions are accompanied by a movement of one nucleus (or a few) in the crystallographic unit cell. If the nucleus movement is continuous, a second order phase transition without latent heat results, whereas an abrupt…

Outer crusts of neutron stars and interiors of cool white dwarfs consist of bare atomic nuclei, arranged in a crystal lattice and immersed in a Fermi gas of degenerate electrons. We study electrostatic properties of such Coulomb crystals,…

Standard models of reaction kinetics in condensed materials rely on the Boltzmann-Gibbs distribution for the population of reactants at the top of the free energy barrier separating them from the products. While energy dissipation and…

In a two-dimensional electron gas (2DEG) in a periodic lateral superlattice subjected to an external homogeneous magnetic field and in a cylindrical far-infrared photon cavity we search for effects of broken symmetries: Static ones,…

Recent advancements on the fabrication of organic micro- and nanostructures have permitted the strong collective light-matter coupling regime to be reached with molecular materials. Pioneering works in this direction have shown the effects…

Experiments with cold ion-atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and…

Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…

We investigate the effect of quenched surface charge disorder on electrostatic interactions between two charged surfaces in the presence of dielectric inhomogeneities and added salt. We show that in the linear weak-coupling regime (i.e., by…

We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…

Electron-electron correlation forms the basis of difficulties encountered in many-body physics. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in the correlation. In an…

In this perspective, the chemical physics of biological electron transfer are considered in relation to artificial electrocatalyst development. Nature's ability to access a wide range of chemical reactivities through a narrow set of…

Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…

We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…

We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…

Ligand-receptor interactions are ubiquitous in biology and have become popular in materials in view of their applications to programmable self-assembly. Although, complex functionalities often emerge from the simultaneous interaction of…