1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Atomistic simulations such as molecular dynamics and Monte Carlo are widely used for
understanding the material's behavior at a more fundamental level, eg, at the atomic level …

Ammonia represents a promising liquid fuel for hydrogen storage, but its large-scale
application is limited by the need for precious metal ruthenium (Ru) as catalyst. Here we …

Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical
mechanisms related to their properties have mostly not been clarified, and this limits wider …

Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a
virtually unlimited compositional space. However, rational and controllable synthesize of …

In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better
performance and accuracy in finding local minima than line-search-based descent …

Bimetallics are emerging as important materials that often exhibit distinct chemical
properties from monometallics. However, there is limited access to homogeneously alloyed …

Two procedures were developed to fit interatomic potentials of the embedded-atom method
(EAM) form and applied to determine a potential which describes crystalline and liquid iron …

Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …

We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-VW
quinary system and use it to study segregation and defects in the body-centered-cubic …