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Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and

Alejandro Pérez1,2, O Anatole von Lilienfeld1,2

  • 1Department of Chemistry, New York University , New York, New York 10003, United States, Nano-bio spectroscopy group, Centro Joxe Mari Korta , Avenida de Tolosa, 72, E-20018 Donostia-San Sebastian, Spain, and Institute of Pure and Applied Mathematics, University of California Los Angeles , Los Angeles, California 90095, United States.

Journal of Chemical Theory and Computation
|November 26, 2015
PubMed

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