Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …

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 …

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

This Perspective illustrates how the presence of internal and external electric fields can
affect catalytic activity and selectivity, with a focus on heterogeneous catalysts. Specifically …

Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical
applications. However, very little fundamental information on the interaction mechanisms …

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 …

In order to describe possible reaction mechanisms involving amino acids, and the evolution
of the protonation state of amino acid side chains in solution, a reactive force field (ReaxFF …

Purpose We present a first‐principles molecular dynamics (MD) simulation and expound
upon a mechanism of oxygen depletion hypothesis to explain the mitigation of normal tissue …

The application of atmospheric pressure plasmas in medicine is increasingly gaining
attention in recent years, although very little is currently known about the plasma-induced …

Bacteria can be inactivated through various physical and chemical means and these have
always been the focus of extensive research. To further improve the methodology for these …