Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water

Nuclear quantum effects have significant contributions to thermodynamic quantities and structural properties; furthermore, very expensive methods are necessary for their accurate computation. In most calculations, these effects, for instance, zero-point energies, are simply neglected or only taken i...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-05, Vol.16 (5), p.3316-3334
Hauptverfasser:	Berta, Dénes, Ferenc, Dávid, Bakó, Imre, Madarász, Ádám
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Harmonic oscillators Ideal gas Mathematical analysis Molecular dynamics Trajectory analysis Water
Online-Zugang:	Volltext
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