Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design
| Autor: | Efthymios Ioannis Ioannidis, Terry Z. H. Gani, Heather J. Kulik, Adam H. Steeves, Jon Paul Janet |
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| Rok vydání: | 2017 |
| Předmět: |
Computer science
General Chemical Engineering High-throughput screening Nanotechnology 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Industrial and Manufacturing Engineering 0104 chemical sciences Cheminformatics Inorganic materials Biochemical engineering 0210 nano-technology |
| Zdroj: | Industrial & Engineering Chemistry Research. 56:4898-4910 |
| ISSN: | 1520-5045 0888-5885 |
| Popis: | Virtual high throughput screening, typically driven by first-principles, density functional theory calculations, has emerged as a powerful tool for the discovery of new materials. Although the computational materials science community has benefited from open source tools for the rapid structure generation, calculation, and analysis of crystalline inorganic materials, software and strategies to address the unique challenges of inorganic complex discovery have not been as widely available. We present a unified view of our recent developments in the open source molSimplify code for inorganic discovery. Building on our previous efforts in the automated generation of highly accurate inorganic molecular structures, first-principles simulation, and property analysis to accelerate high-throughput screening, we have recently incorporated a neural network that both improves structure generation and predicts electronic properties prior to first-principles calculation. We also provide an overview of how multimillion ... |
| Databáze: | OpenAIRE |
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