Quantum chemistry structures and properties of 134 kilo molecules

Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodyna...

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Detalles Bibliográficos
Autores principales: Ramakrishnan, Raghunathan, Dral, Pavlo O., Rupp, Matthias, von Lilienfeld, O. Anatole
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2014
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4322582/
https://www.ncbi.nlm.nih.gov/pubmed/25977779
http://dx.doi.org/10.1038/sdata.2014.22

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4322582/
https://www.ncbi.nlm.nih.gov/pubmed/25977779
http://dx.doi.org/10.1038/sdata.2014.22

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