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physics.atm-clus2014
Anomalous quantum and isotope effects in water clusters: Physical phenomenon, model artifact, or bad approximation?
Sandra E. Brown, Vladimir A. Mandelshtam
Free energy differences are computed for several isomers of water hexamer relative to the "prism" isomer using the self-consistent phonons method. %$ΔF:=F-…
physics.atm-clus2014
Water hexamer: Self-consistent phonons versus reversible scaling versus replica exchange molecular dynamics
Sandra E. Brown, Vladimir A. Mandelshtam
Classical free energies for the cage and prism isomers of water hexamer computed by the self- consistent phonons (SCP) method and reversible scaling (RS) method are presented for s…