This review presents recent developments in the understanding of how impurities influence
the electronic states in the bulk properties of superconductors. The focus is on …

Interest in atomic scale computational simulations of multi-phase systems has grown as our
ability to simulate nanometer-sized systems has become commonplace. The recently …

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

To investigate the initial chemical events associated with high-temperature gas-phase
oxidation of hydrocarbons, we have expanded the ReaxFF reactive force field training set to …

The influence of cobalt particle size in the range of 2.6− 27 nm on the performance in
Fischer− Tropsch synthesis has been investigated for the first time using well-defined …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

This critical review covers the application of computer simulations, including quantum
calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular …

To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles
using reactive molecular dynamics on thousands of atoms as a function of temperature and …

To investigate the failure of the poly (dimethylsiloxane) polymer (PDMS) at high
temperatures and pressures and in the presence of various additives, we have expanded …

A molecular level understanding of condensed-matter chemistry is a central problem in
many areas of chemistry and materials science. Despite the enormous experimental and …