Plasma catalysis holds great promise for environmental applications, provided that the
process viability can be maximized in terms of energy efficiency and product selectivity. This …

TiO 2 is exploited in a number of applications, including solar power, catalysis, gas sensing,
and corrosion protection, where surface properties are central to operation. This commercial …

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

Peptide sequences are known to recognize and bind different nanomaterial surfaces, which
has resulted in the screening and identification of hundreds of peptides with the ability to …

The properties of MX enes, a new group of quasi-2D d-metal carbide or nitride
nanomaterials derived from the MAX phases by chemical exfoliation, can be very sensitive …

The ever-increasing power of modern supercomputers, along with the availability of highly
scalable atomistic simulation codes, has begun to revolutionize predictive modeling of …

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 …

TiO 2 nanoparticles (NPs) are widely used in different applications, and potential exposure
to these NPs raises concerns about their impact on human health. In contact with biological …

Oriented attachment (OA) of nanocrystals is now widely recognized as a key process in the
solution-phase growth of hierarchical nanostructures. However, the microscopic origins of …

Amino acids and peptides are often used as “model” segments of proteins for studying their
behavior in various types of environments, and/or elaborating functional surfaces. Indeed …