Related papers: Structure properties of even-even actinides
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
The evolution of the total energy surface and the nuclear shape in the isotopic chain $^{172-194}$Pt are studied in the framework of the interacting boson model, including configuration mixing. The results are compared with a…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Odd-even effects, also known as "staggering" effects, are a common feature observed in the yield distributions of fragments produced in different types of nuclear reactions. We review old methods, and we propose new ones, for a quantitative…
The present review includes the description of theoretical methods for the investigations of the spectra of hydrogen-like systems. Various versions of the quasipotential approach and the method of the effective Dirac equation are…
A 3D finite-element numerical simulation was developed to investigate Casimir forces in arbitrary geometries. The code was verified comparing it with results obtained from analytical equations. Appling the simulation to previously not…
The low-lying level structure of $^{31}{\rm Mg}$ has been investigated by the antisymmetrized molecular dynamics (AMD) plus generator coordinate method (GCM) with the Gogny D1S force. It is shown that the N=20 magic number is broken and the…
The chemical properties of actinide materials are often predefined and described based on the data available for isostructural species. This is the case for potassium plutonyl (PuVI) carbonate, K4PuVIO2(CO3)3(cr), a complex relevant for…
We study a physical system which, while devoid of the complexity one usually associates with proteins, nevertheless displays a remarkable array of protein-like properties. The constructive hypothesis that this striking resemblance is not…
We use all-order relativistic many-body perturbation theory to study 5s^2 nl configurations of In I and Sn II. Energies, E1-amplitudes, and hyperfine constants are calculated using all-order method, which accounts for single and double…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…
We study the space of all compact structures on a two-dimensional square lattice of size $N=6\times6$. Each structure is mapped onto a vector in $N$-dimensions according to a hydrophobic model. Previous work has shown that the…
The predictive power of the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) with density functional PC-PK1 is demonstrated for superheavy region ($101 \leqslant Z \leqslant 120$) by comparing with available experimental…
The effective pair potentials of liquid nickel have been derived by means of the inverse self-consistent method from the experimental diffraction data. The potentials provide highly accurate coincidence of experimental and simulated…
While the 1D Bose gas appears to exhibit superfluid response under certain conditions, it fails the Landau criterion according to the elementary excitation spectrum calculated by Lieb. The apparent riddle is solved by calculating the…
The steady states of an antitone electric system are described by an antitone function with respect to the componentwise order. When this function is bounded from below by a positive vector, it has only one fixed point. This fixed point is…
The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Binding energy of the $1^-$ state (ortho-positronium) in QED is calculated using the one-photon exchange Bethe-Salpeter equation in the Feynman and Coulomb gauges for different coupling constants $\alpha$. Calculations show there is a…