Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Integrins are heterodimeric glycoproteins crucial to the physiology and pathology of many
biological functions. As adhesion molecules, they mediate immune cell trafficking, migration …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …

The isothermal pyrolysis behavior of bisphenol-A polycarbonate under anoxic conditions at
different temperatures was studied by using molecular dynamics simulations with a reactive …

Reactive force fields provide an affordable model for simulating chemical reactions at a
fraction of the cost of quantum mechanical approaches. However, classically accounting for …

We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ)
and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced …

The ReaxFF protein reactive force field (protein-2013) has been successfully employed to
simulate the biomolecules and membrane fuel cells, but it inaccurately describes the weak …

Geochemical interactions between shale and supercritical carbon dioxide (scCO 2) may
dominate CO 2 storage in shale gas reservoirs by changing the brine chemistry and rock …

As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …

Localised flame-retardant (FR) chemistry of polymer composites is complex, versatile and
microscopic depending on the combination of polymer matrix and various FR systems …