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83 Publications


2019 | Journal Article | LibreCat-ID: 21
D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,” Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi: 10.4208/cicp.OA-2018-0053.
LibreCat | DOI | arXiv
 

2018 | Journal Article | LibreCat-ID: 20
M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2, pp. 33–36, 2018.
LibreCat | DOI | arXiv
 

2018 | Journal Article | LibreCat-ID: 13209
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi: 10.1021/acs.jpcc.8b06709.
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2018 | Journal Article | LibreCat-ID: 13210
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.
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2018 | Journal Article | LibreCat-ID: 13208
R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations,” Journal of Materials Chemistry C, vol. 6, no. 3, pp. 541–549, 2018, doi: https://doi.org/10.1039/C7TC05311H .
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 15727
T. Kodalle et al., “Properties of Co‐Evaporated RbInSe            2            Thin Films,” physica status solidi (RRL) – Rapid Research Letters, Art. no. 1800564, 2018, doi: 10.1002/pssr.201800564.
LibreCat | DOI
 

2018 | Conference Paper | LibreCat-ID: 1590
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices,” presented at the Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.
LibreCat | DOI | arXiv
 

2016 | Conference Paper | LibreCat-ID: 169
T. Kühne, H. Hamann, S. Arifulina, and G. Engels, “Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application,” in Proceedings of the 19th European Conference on Genetic Programming (EuroGP 2016), 2016, pp. 278--293.
LibreCat | Files available | DOI
 

2016 | Journal Article | LibreCat-ID: 15734
E. Ghorbani et al., “Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations,” The Journal of Physical Chemistry C, pp. 2064–2069, 2016.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 45766
C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305, 2016.
LibreCat
 

2016 | Conference Paper | LibreCat-ID: 25
M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.
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2015 | Journal Article | LibreCat-ID: 15736
E. Ghorbani et al., “Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials,” The Journal of Physical Chemistry C, pp. 25197–25203, 2015.
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2015 | Journal Article | LibreCat-ID: 34307
T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 34309
J. Kessler et al., “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, vol. 119, no. 31, pp. 10079–10086, 2015, doi: 10.1021/acs.jpcb.5b04185.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 34308
T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,” Nachrichten aus der Chemie, vol. 63, no. 3, pp. 327–335, 2015, doi: 10.1002/nadc.201590095.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 34310
H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.
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2014 | Journal Article | LibreCat-ID: 45767
F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.
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2013 | Journal Article | LibreCat-ID: 45769
T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water,” Nature Commun., vol. 4, Art. no. 1450, 2013.
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