In order to discover of high-energy materials with characteristics that surpass modern
benchmarks, it is necessary to study the widest range of potential structures. The design of …

High energy and moderate sensitivity are the two most important demands for modern
energetic materials. The powerful CL-20 and its previously obtained derivatives do not meet …

To solve actual tasks for implementation of the modern space program, it is necessary to
search for new high-energy components of rocket propellants. For this purpose, we …

The relationships between the theoretical values calculated using density functional theory
and experimental data derived from the differential scanning calorimetry of high‐energy …

We present the molecular hyperdynamics algorithm and its implementation to the
nonorthogonal tight-binding model NTBM and the corresponding software. Due to its …

Abstract Using the Landauer–Buttiker formalism and the nonorthogonal tight-binding
Hamiltonian with NTBM parametrization, the electron transmission and conductivity of metal …

The covalent low-dimensional nanostructures built with CL-20 units by means of CH2
molecular bridges are examined in order to investigate the possibility and probability of …

The fullerene family, whose most popular members are the spherical C 60 and C 70
molecules, has recently added a new member, the cube-shaped carbon molecule C 8 called …

The interlayer thermal conductivity of two asymmetric bilayer carbon structures has been
studied within the nonorthogonal tight binding model. One layer of the first structure …

The objective of this study is to evaluate the rheological behavior and corrosion inhibition
efficiency of Piper chaba (PC) extract on a Mild Steel (MS) surface in 2 MH 2 SO 4 …