1 results match your criteria: "College Green Dublin 2 Ireland maxgarcia@cicenergigune.com.[Affiliation]"
Beyond chemical structures: lessons and guiding principles for the next generation of molecular databases.
Chem Sci
November 2024
School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green Dublin 2 Ireland
Article Synopsis
- The text discusses the importance of databases for molecules and materials in chemical research, particularly those that include quantum chemistry data from methods like density functional theory.
- It highlights the success of platforms like the Materials Project in the materials community while noting that molecular quantum data is still scattered across various datasets without a unified system.
- The authors present seven guiding principles, called QUANTUM, based on the FAIR principles, aimed at improving the integration and development of molecular databases for better accessibility and usefulness in future research.