In this section, we discuss the following:• Bond formation, relaxation, and the associated
energetics, entrapment, localization, and polarization of electrons mediate the performance …

Abstract The 2019 coronavirus disease (COVID-19) has affected more than 200 countries.
Wearing masks can effectively cut off the virus spreading route since the coronavirus is …

Bond relaxation from one equilibrium to another under perturbation matters uniquely the
performance of a substance and thus it has enormous impact to materials science and …

We provide a thorough study of a carbon divacancy, a point defect expected to have a large
impact on the properties of graphene. Low-temperature scanning tunneling microscopy …

From the perspective of bond relaxation and bond vibration, we have formulated the Raman
phonon relaxation of graphene, under the stimuli of the number-of-layers, the uni-axial …

Interfacial stability of electrode materials is crucial to the internal resistance and
electrochemical performance of the lithium-ion batteries. However, determination of the …

Graphyne is a new two-dimensional carbon allotrope consisting of sp-and sp2-hybridized
carbon atoms. We performed first-principles calculations to study the stable configurations …

Abstract Two-dimensional (2D) polyaniline with C 3 N stoichiometry, is a newly fabricated
layered material that has been expected to possess fascinating electronic, thermal …

It is critical to identify the reaction mechanism of carbon supported metal catalysts for the
exploration of high-performance catalysts in acetylene hydrochlorination. Herein, we …

Molecular dynamics (MD) simulations have been performed to investigate the mechanical
properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning …