The input of almost every machine learning algorithm targeting the properties matter at atomic scale involves a transformation list Cartesian coordinates into more symmetric representation. Many most popular representations can be seen as an expansion symmetrized correlations atom density, and differ mainly by choice basis. Considerable effort has been dedicated to optimization basis set, typic...

Recently, electron microscopy measurement of single particles has enabled us to reconstruct a low-resolution 3D density map of large biomolecular complexes. If structures of the complex subunits can be solved by x-ray crystallography at atomic resolution, fitting these models into the 3D density map can generate an atomic resolution model of the entire large complex. The fitting of multiple sub...

The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

The interatomic dipole–dipole interaction is commonly thought to be the main physical reason for spectroscopic effects, which are nonlinear in atomic density. However, we have found that free motion of atoms can lead other effects density n , using a previously unknown self-consistent solutio...