Thomas Spura

Affiliations: 
2013-2015 Chemistry University of Paderborn 
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"Thomas Spura"
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Köster A, Spura T, Rutkai G, et al. (2016) Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry
John C, Spura T, Habershon S, et al. (2016) Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics. Physical Review. E. 93: 043305
Kessler J, Elgabarty H, Spura T, et al. (2015) Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. 119: 10079-86
Spura T, Elgabarty H, Kühne TD. (2015) Correction: "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics : Pccp. 17: 19673-4
Spura T, Elgabarty H, Kühne TD. (2015) "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics : Pccp. 17: 14355-9
Spura T, John C, Habershon S, et al. (2015) Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach Molecular Physics. 113: 808-822
Dömer M, Spura T, Khaliullin RZ, et al. (2013) Tetrahedral if liquid | Tetraedrisch, wenn flüssig Nachrichten Aus Der Chemie. 61: 1203-1206
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