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83 Publications
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2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15723
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15726
Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations. Published online 2019. doi:10.1002/adts.201900036
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
LibreCat
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2019 | Journal Article | LibreCat-ID: 21
Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13208
Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 15727
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe 2 Thin Films. physica status solidi (RRL) – Rapid Research Letters. Published online 2018. doi:10.1002/pssr.201800564
LibreCat
| DOI
2018 | Conference Paper | LibreCat-ID: 1590
Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231
LibreCat
| DOI
| arXiv
2016 | Conference Paper | LibreCat-ID: 169
Kühne T, Hamann H, Arifulina S, Engels G. 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). LNCS 9594. ; 2016:278--293. doi:10.1007/978-3-319-30668-1_18
LibreCat
| Files available
| DOI
2016 | Journal Article | LibreCat-ID: 15734
Ghorbani E, Kiss J, Mirhosseini H, 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. 2016:2064-2069. doi:10.1021/acs.jpcc.5b11022
LibreCat
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2016 | Journal Article | LibreCat-ID: 45766
John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.
LibreCat
2016 | Conference Paper | LibreCat-ID: 25
Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.
LibreCat
2015 | Journal Article | LibreCat-ID: 15736
Ghorbani E, Kiss J, Mirhosseini H, 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. 2015:25197-25203. doi:10.1021/acs.jpcc.5b07639
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34307
Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34309
Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34308
Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
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