A5094087127- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Semantic Web and Ontologies
- CO2 Reduction Techniques and Catalysts
ETH Zurich
2024
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum calculations on molecular structures to a new level. While individual as well simple relations between them have become routine in chemistry, developments pushed field high-throughput calculations. Chemical may be created by search specific properties design attempt, or they can defined set elementary reaction steps that form network. modules SCINE been designed facilitate such studies....
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum calculations on molecular structures to a new level. While individual as well simple relations between them e.g., given by an intrinsic reaction coordinate) have become routine in chemistry, developments pushed field high-throughput calculations. Chemical may be created search specific properties design attempt or they can defined set elementary steps that form network. modules SCINE been...