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High Throughput Screening: Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts (Adv. Theory Simul. 4/2019)
Author(s) -
Griego Charles D.,
Saravanan Karthikeyan,
Keith John A.
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201970010
Subject(s) - benchmarking , throughput , nitride , carbide , density functional theory , alchemy , oxide , catalysis , materials science , computer science , nanotechnology , computational chemistry , metallurgy , chemistry , philosophy , telecommunications , management , economics , organic chemistry , theology , layer (electronics) , wireless
The cover represents atomic scale structures of different materials (carbides, nitrides, and oxides) coming out of a screen of a computer in a scientific laboratory. The computational alchemy procedure reported in article number 1800142 by Charles D. Griego, Karthikeyan Saravanan, and John A. Keith leverages a few Kohn‐Sham density functional theory calculations for high‐throughput screening of novel material catalysts with minimal computational effort.