相关论文: Crossover between ionic/covalent and pure ionic bo…
The study of high pressure (2 GPa) synthesized MgB2-based materials allows us to conclude that higher borides (with near MgB12 stoichiometry) and oxygen-enriched Mg-B-O inclusions can be pinning centers in nanostructural magnesium diboride…
We study the crossover between thermodynamic Casimir forces arising from long-range fluctuations due to Goldstone modes and those arising from critical fluctuations. Both types of forces exist in the low-temperature phase of O$(n)$…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
We discuss the properties of fluctuations of the electric charge in the vicinity of the chiral crossover transition within effective chiral models at finite temperature and vanishing net baryon density. The calculation includes…
Observations of galaxy clusters show that the intracluster medium (ICM) is likely to be turbulent and is certainly magnetized. The properties of this magnetized turbulence are determined both by fundamental nonlinear magnetohydrodynamic…
We study a two-dimensional model for a long cylindrical stiff charged macroion immersed in a charge-asymmetric electrolyte with charge ratio +2/-1. The model is integrable and it allows an exact analytical determination of the effective…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
The structure and magnetic properties of oligonuclear manganese complex [Mn(hfa)2cpo]2 (where hfa is hexafluoroacetylacetonate dehydrate and cpo is 4-cyanopyridine-N-oxide) are presented. In the unit cell, the dinuclear molecules are well…
We propose the generalization of a known established empirically (Wahl W. and Wucher A. Nucl. Instrum. Meth. B 94, 36(1994)) power law, describing relative mass-spectra of neutral sputtered clusters, on the cases of arbitrary cluster…
As a response to ligand binding, transmembrane cell receptors often enhance their clustering, or oligomerization, during the signalling process. Here we present a statistical mechanical model which combines the aspects of clustering and…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
A close link between the charge transfer electronic structures and polarity dependent high-TC ferromagnetism of TM2+:ZnO DMSs (TM2+ = 3d ions) is demonstrated. Trends in ferromagnetism across the 3d series of TM2+:ZnO DMSs predicted from…
Recently observed rare heavy ion fusion processes, where the entire available energy is carried away by a single pion, is an example of extreme collectivity in nuclear reactions. We calculate the cross section in the approximation of sudden…
Multiply charged actinide molecules provide a unique platform to study fundamental physics and the chemical bond under extreme conditions. Beyond the inherently large relativistic effects associated with a high proton number $Z$, an…
I present an overview of recent theoretical results on fluctuations of conserved charges in heavy-ion collisions obtained in relativistic hydrodynamics and molecular dynamics frameworks. In particular, I discuss the constraints on the…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…