Ab Initio Reactive Computer Aided Molecular Design.
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DOI: 10.1021/acs.accounts.7b00010
Abstract: Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic… read more here.
Keywords: aided molecular; initio reactive; initio; computer ... See more keywords