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83 Publications


2019 | Journal Article | LibreCat-ID: 13236
R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.
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2019 | Journal Article | LibreCat-ID: 15723
M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.
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2019 | Journal Article | LibreCat-ID: 15726
M. Chugh, T. Kühne, and S. H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, pp. 14821–14829, 2019, doi: 10.1021/acsami.9b02158.
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2019 | Journal Article | LibreCat-ID: 15725
R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations,” Advanced Theory and Simulations, Art. no. 1900036, 2019, doi: 10.1002/adts.201900036.
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2019 | Journal Article | LibreCat-ID: 34303
H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.
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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 .
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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.
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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.
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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.
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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.
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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.
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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.
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