Browsing FAS Scholarly Articles by Keyword "computational materials design"

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    • What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery 

      Pyzer-Knapp, Edward O.; Suh, Changwon; Gómez-Bombarelli, Rafael; Aguilera-Iparraguirre, Jorge; Aspuru-Guzik, Alan (Annual Reviews, 2015)
      A philosophy for defining what constitutes a virtual high-throughput screen is discussed, and the choices that influence decisions at each stage of the computational funnel are investigated, including an in-depth discussion ...