A large number of novel two-dimensional (2D) materials are constantly being discovered
and deposited in databases. Consolidated implementation of machine learning algorithms …

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D
B2C4P2, has been predicted based on the density functional theory calculations. It has been …

Eight diamond-like structures (tubulanes) of different morphology based on carbon
nanotubes are studied by the combination of molecular dynamics simulation and analytical …

Diamond‐like structures, that include sp2 and sp3 hybridized carbon atoms, are of
considerable interest nowadays. In the present work, various carbon auxetic structures are …

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

Using the quantum theory of atoms in molecules in combination with density functional
theory, we investigate the charge densities of different cubane and hypercubane derivatives …

The adsorption of environmental gas molecules, ie, NH3, NO, and NO2 on the γ-PC surface
has been studied using first-principles calculations. The lowest-energy configurations of …

We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to
investigate the mechanisms of stability and pyrolysis of N4÷ N120 fullerene-like nitrogen …

A CL‐20 based cages in which carbon/oxygen atoms are replaced by silicon/fluorine ones
are studied using the ab initio molecular dynamics, density functional theory, and time …

In this work, we carry out molecular dynamics and ab initio modeling to determine the
thermal decomposition channels and thermal stability of the recently proposed 2D carbon …