Quantum chemistry structures and properties of 134 kilo molecules
نویسندگان
چکیده
منابع مشابه
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 thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspo...
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ژورنال
عنوان ژورنال: Scientific Data
سال: 2014
ISSN: 2052-4463
DOI: 10.1038/sdata.2014.22