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Thomas Spura
Thomas Spura
Unknown affiliation
Verified email at upb.de
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Year
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
2812019
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
J Kessler, H Elgabarty, T Spura, K Karhan, P Partovi-Azar, AA Hassanali, ...
The Journal of Physical Chemistry B 119 (31), 10079-10086, 2015
802015
Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach
T Spura, C John, S Habershon, TD Kühne
Molecular Physics 113 (8), 808-822, 2015
502015
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics
C John, T Spura, S Habershon, TD Kühne
Physical Review E 93 (4), 043305, 2016
412016
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T Spura, H Elgabarty, TD Kühne
Physical Chemistry Chemical Physics 17 (22), 14355-14359, 2015
332015
Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations
A Köster, T Spura, G Rutkai, J Kessler, H Wiebeler, J Vrabec, TD Kühne
Journal of Computational Chemistry 37 (19), 1828-1838, 2016
182016
Correction:“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T Spura, H Elgabarty, TD Kühne
Physical Chemistry Chemical Physics 17 (29), 19673-19674, 2015
32015
Tetraedrisch, wenn flüssig
M Dömer, T Spura, RZ Khaliullin, TD Kühne
Nachrichten aus der Chemie 61 (12), 1203-1206, 2013
3*2013
Ab initio path integral molecular dynamics: theory and applications
T Spura
Universitätsbibliothek, 2015
2015
Tetrahedral if liquid
M Dömer, RZ Khaliullin, T Spura, TD Kühne
Nachrichten aus der Chemie 61 (12), 1203-1206, 2013
2013
Nuclear quantum effects in water with path integral simulations
H Wiebeler, T Spura, TD Kuhne
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Articles 1–11