Computational screening generated 150 million DFT calculations on 2.3 million compounds, implying new insights in organic chemistry and energy solutions.
The title of this post summarises the contents of a new molecular database: www.molecularspace.org and I picked up on it by following the post by Jan Jensen at www.compchemhighlights.org (a wonderful overlay journal that tracks recent interesting articles). The molecularspace project more formally is called "The Harvard Clean Energy Project: Large-scale computational screening and design of organic […]
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Henry S. Rzepa (2013) studied this question.
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