ML-J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation.
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DOI: 10.1021/acs.orglett.2c01251
Abstract: A new tool, ML-J-DP4, provides an efficient and accurate method for determining the most likely structure of complex molecules within minutes using standard computational resources. The workflow involves combining fast Karplus-type J calculations with NMR… read more here.
Keywords: dp4 integrated; machine learning; quantum mechanics; integrated quantum ... See more keywords