Computationally Driven Two-Dimensional Materials Design: What Is Next?
Sign Up to like & getrecommendations! Published in 2017 at "ACS nano"
DOI: 10.1021/acsnano.7b04327
Abstract: Two-dimensional (2D) materials offer many key advantages to innovative applications, such as spintronics and quantum information processing. Theoretical computations have accelerated 2D materials design. In this issue of ACS Nano, Kumar et al. report that… read more here.
Keywords: materials design; dimensional materials; two dimensional; computationally driven ... See more keywords
Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-02385-w
Abstract: Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we… read more here.
Keywords: entropy alloy; ordering hexagonal; computationally driven; high entropy ... See more keywords
Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase.
Sign Up to like & getrecommendations! Published in 2022 at "Faraday discussions"
DOI: 10.1039/d1fd00070e
Abstract: Artificial metalloenzymes (ArMs) confer non-biological reactivities to biomolecules, whilst taking advantage of the biomolecular architecture in terms of their selectivity and renewable origin. In particular, the design of ArMs by the supramolecular anchoring of metal… read more here.
Keywords: supramolecular anchoring; iridium; iridium complexes; computationally driven ... See more keywords