Related papers: Nanocrystal energetics via quantum similarity meas…

Using Landau-Ginzburg-Devonshire theory and effective medium approximation, we analytically calculate typical dependences of the pyroelectric and electrocaloric coefficients on external electric field, temperature and radius for spherical…

Quantum confinement increases the spacing between energy levels as the nanocrystallite size is decreased. Its qualitative features hold both for states localized near the center of a nanocrystallite and those near the surface, such as…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

In this work, we have done a completely microscopic calculation using a many-body variational method based on the cluster expansion of energy to compute the asymmetry energy of nuclear matter. In our calculations, we have employed the…

There are several definitions of energy density in quantum mechanics. These yield expressions that differ locally, but all satisfy a continuity equation and integrate to the value of the expected energy of the system under consideration.…

In this study, we establish a basis for selecting similarity measures when applying machine learning techniques to solve materials science problems. This selection is considered with an emphasis on the distinctiveness between materials that…

The binding of clusters of metal nanoparticles is partly electrostatic. We address difficulties in calculating the electrostatic energy when high charging energies limit the total charge to a single quantum, entailing unequal potentials on…

The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…

The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

When the difference between changes in energy and entropy at a given temperature is correlated with the ratio between the same changes in energy and entropy at zero average free energy of an ensemble of similar but distinct molecule-sized…

A general method for the quantification of dipolar interactions in assemblies of nanoparticles has been developed from a model sample constituted by magnetite nanoparticles of 5 nm in diameter, in powder form with oleic acid as a surfactant…

Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

The paper concerns the dependence of thermomechanical properties of three-dimensional solid nanoclusters on the cluster size as well as on its shape. Investigations are restricted to the class of so-called homogeneous thermodynamic…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

In recent years significant attention has been attracted to proposals which utilize DNA for nanotechnological applications. Potential applications of these ideas range from the programmable self-assembly of colloidal crystals, to biosensors…

We explore the ground-state properties of nuclear clusters embedded in a gas of nucleons with the help of Skyrme-Hartree-Fock microscopic calculations. Two alternative representations of clusters are introduced, namely coordinate-space and…

In particle physics, homogeneous calorimeters are used to measure the energy of particles as they interact with the detector material. Although not as precise as trackers or muon detectors, these calorimeters provide valuable insights into…

In a large class of factorizing scattering models, we construct candidates for the local energy density on the one-particle level starting from first principles, namely from the abstract properties of the energy density. We find that the…