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Physical Chemistry Chemical Physics : PCCP|February 5, 2015
"On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimerThomas Spura, Hossam Elgabarty, Thomas D KühneJournal of Computational Chemistry|July 31, 2026
Accelerated "On-the-Fly" Coupled-Cluster Path-Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric ProtonThomas Spura, Hossam Elgabarty, Thomas D KühnePhysical Review. E|May 14, 2016
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamicsChristopher John, Thomas Spura, Scott Habershon, et al.Journal of Computational Chemistry|May 28, 2016
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulationsAndreas Köster, Thomas Spura, Gábor Rutkai, et al.The Journal of Physical Chemistry. B|July 16, 2015
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics SimulationsJan Kessler, Hossam Elgabarty, Thomas Spura, et al.Pageof 1