Thomas Spura - Publications

Affiliations: 
2013-2015 Chemistry University of Paderborn 

7 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Köster A, Spura T, Rutkai G, Kessler J, Wiebeler H, Vrabec J, Kühne TD. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry. PMID 27232117 DOI: 10.1002/Jcc.24398  1
2016 John C, Spura T, Habershon S, Kühne TD. 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. PMID 27176426 DOI: 10.1103/Physreve.93.043305  1
2015 Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD. 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. PMID 26174102 DOI: 10.1021/Acs.Jpcb.5B04185  1
2015 Spura T, Elgabarty H, Kühne TD. 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. PMID 26151943 DOI: 10.1039/C5Cp90118A  1
2015 Spura T, Elgabarty H, Kühne TD. "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. PMID 25650366 DOI: 10.1039/c4cp05192k  1
2015 Spura T, John C, Habershon S, Kühne TD. Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach Molecular Physics. 113: 808-822. DOI: 10.1080/00268976.2014.981231  1
2013 Dömer M, Spura T, Khaliullin RZ, Kühne TD. Tetrahedral if liquid | Tetraedrisch, wenn flüssig Nachrichten Aus Der Chemie. 61: 1203-1206. DOI: 10.1515/nachrchem.2013.61.12.1203  1
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