The fascination with elaborate molecular architectures that differ significantly from those
ordinarily present in nature have motivated synthetic, physical organic, and theoretical …

We report the mechanochemical reactivity of the highly strained pentacyclic hydrocarbon
cubane. The mechanical reactivity of cubane is explored for three regioisomers with 1, 2-, 1 …

Novel organic materials have played a tremendous role in developing high-performance
nonlinear optical materials. Herein, the geometric, electronic and nonlinear optical …

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 …

Abstract Novel 1, 4‐disubstituted cubane derivatives have been designed and selected
ones have been successfully synthesized and characterized by various analytical and …

A scalable process for the preparation of high purity dimethyl 1, 4-cubanedicarboxylate (3) is
reported. The work described herein builds on previous synthetic work from this and other …

Using tight-binding molecular dynamics simulations we study thermal stability of the
hypothetical hydrocarbon hypercube or tesseract which is called hypercubane over the wide …

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 …

Compounds consisting of a carbon-based cage have a highly strained molecular structure
and have become the subject of interest in recent years because they possess high heat of …

The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen
adsorbed from both sides) has been studied using the method of molecular dynamics. The …