Nonorthogonal tight-binding model with H–C–N–O parameterisation
A parametric nonorthogonal tight-binding model (NTBM1) with the set of parameters for H–C–
N–O systems is presented. This model compares well with widely used semi-empirical AM1 …
N–O systems is presented. This model compares well with widely used semi-empirical AM1 …
Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains
One-dimensional CL-20 chains have been constructed using CH 2 molecular bridges for the
covalent bonding between isolated CL-20 fragments. The energy and electronic properties …
covalent bonding between isolated CL-20 fragments. The energy and electronic properties …
Effect of structural defects and adsorbates on the ballistic conductivity of carbon nanotubes
VB Merinov, VA Domnin - Russian Journal of Physical Chemistry B, 2023 - Springer
Abstract Using the Landauer–Buttiker formalism and the nonorthogonal tight-binding
Hamiltonian with NTBM parametrization, the electron transmission and conductivity of metal …
Hamiltonian with NTBM parametrization, the electron transmission and conductivity of metal …
High kinetic stability of hypercubane: Tight-binding molecular dynamics study
Using tight-binding molecular dynamics simulations we study thermal stability of the
hypothetical hydrocarbon hypercube or tesseract which is called hypercubane over the wide …
hypothetical hydrocarbon hypercube or tesseract which is called hypercubane over the wide …
Influence of methyl functional groups on the stability of cubane carbon cage
We present a quantum-chemical study to elucidate the structure, energetics and stability of
isolated polymethylcubane molecules C 8 H 8–q (CH 3) q. The results obtained by means of …
isolated polymethylcubane molecules C 8 H 8–q (CH 3) q. The results obtained by means of …
Thermal stability of carbon [n,5] prismanes (n = 2–4): a molecular dynamics study
Tight-binding molecular dynamics simulations are carried out to analyse the thermal stability
of the carbon [n, 5] prismanes with n= 2–4 over a wide temperature range. The results …
of the carbon [n, 5] prismanes with n= 2–4 over a wide temperature range. The results …
Electronic and reactivity characteristics of CL-20 covalent chains and networks: a density functional theory study
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 …
molecular bridges are examined in order to investigate the possibility and probability of …
Chemical Functionalization Effects on Cubane‐Based Chain Electronic Transport
We report electronic structure calculations in chemically functionalized linear cubane‐based
chains. The effects of covalent chemical attachments on chain transport properties are …
chains. The effects of covalent chemical attachments on chain transport properties are …
Crystal packing of cubane and its nitryl-derivatives: a case of the discrete dependence of packing densities on substituent quantities
X He, X Wei, Y Ma, Z Lu, C Zhang - CrystEngComm, 2017 - pubs.rsc.org
The dependence of discrete crystal density (dc) of a series of cubane and its nitro derivatives
on the nitro group amount was understood via analogically analyzing their crystal packing. It …
on the nitro group amount was understood via analogically analyzing their crystal packing. It …
Dynamic modeling of cyclotetracubyl thermal decomposition
Abstract Cyclotetracubyl (C 8 H 6) 4 is the smallest possible two-dimensional oligomer
constructed from cubylene units. An original quantum-chemical method for molecular …
constructed from cubylene units. An original quantum-chemical method for molecular …