High Throughput Screening: Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts (Adv. Theory Simul. 4/2019). Issue 4 (4th April 2019)

• Record Type: Journal Article
• Authors: Griego, Charles D.; Saravanan, Karthikeyan; Keith, John A.
• Is Part Of: Advanced theory and simulations. Volume 2:Issue 4(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-04-04
• Subjects: Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.201970010
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract : 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 number1800142 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.