As the proliferation of high-throughput approaches in materials science is increasing the
wealth of data in the field, the gap between accumulated-information and derived …

In this review, we provide an overview of the development of quantitative structure–property
relationships incorporating the impact of data uncertainty from small, limited knowledge data …

Data-centric approaches have become increasingly popular in materials science, also
known as informational materials science. Nanostructures often play essential roles in …

H5N1 influenza virus has the potential to become a significant global health threat, and next
generation vaccine technologies are needed. In this work, the combined efficacy of two …

The thermal conductivity of the graphene-encapsulated MoS2 (graphene/MoS2/graphene)
van der Waals heterostructure is determined along the armchair and zigzag directions with …

A data driven methodology is developed for tracking the collective influence of the multiple
attributes of alloying elements on both thermodynamic and mechanical properties of metal …

The thermal conductivity of polycrystalline graphene is expected to be lower than that of
pristine graphene, due to the existence of defects, such as grain boundaries (GBs). To study …

A comprehensive analysis of the thermal conductivity of graphene under various conditions
is presented in this study. Results obtained from different experimental and theoretical …

We employ molecular dynamics simulations to understand how the presence of isotopes
influences thermal transport across silicene, and compare the findings with that in …

We present results from a computational framework integrating genetic algorithm and
molecular dynamics simulations to systematically design isotope engineered graphene …