Year |
Citation |
Score |
2019 |
Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, et al. i-PI 2.0: A universal force engine for advanced molecular simulations Computer Physics Communications. 236: 214-223. DOI: 10.1016/J.Cpc.2018.09.020 |
0.551 |
|
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 |
0.692 |
|
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 |
0.635 |
|
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 |
0.479 |
|
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 |
0.754 |
|
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 |
0.758 |
|
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 |
0.727 |
|
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 |
0.643 |
|
2013 |
Dömer M, Spura T, Khaliullin RZ, Kühne TD. Tetraedrisch, wenn flüssig Nachrichten Aus Der Chemie. 61: 1203-1206. DOI: 10.1002/Nadc.201390399 |
0.627 |
|
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