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Medrano_Sandonas, Leonardo; Hoja, Johannes; Ernst, Brian G; Vázquez-Mayagoitia, Álvaro; DiStasio, Robert A; Tkatchenko, Alexandre (, Chemical Science)This work demonstrates that “freedom of design” is a fundamental and emergent property of chemical compound space. Such intrinsic flexibility enables rational design of distinct molecules sharing an array of targeted quantum-mechanical properties.more » « less
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Yang, Yang; Prokopiou, Georgia; Qiu, Tian; Schankler, Aaron M; Rappe, Andrew M; Kronik, Leeor; DiStasio, Robert A (, Physical Review B)
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Sparrow, Zachary M.; Ernst, Brian G.; Quady, Trine K.; DiStasio, Robert A. (, The Journal of Physical Chemistry Letters)
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Ko, Hsin-Yu; Santra, Biswajit; DiStasio, Robert A (, Journal of Chemical Theory and Computation)
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Sparrow, Zachary M.; Ernst, Brian G.; Joo, Paul T.; Lao, Ka Un; DiStasio, Jr., Robert A. (, The Journal of Chemical Physics)