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83 Publications


2019 | Journal Article | LibreCat-ID: 13236
Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
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2019 | Journal Article | LibreCat-ID: 15723
Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations
M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C (2019) 1285–1291.
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2019 | Journal Article | LibreCat-ID: 15726
Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M. Chugh, T. Kühne, S.H. Mirhosseini, ACS Applied Materials & Interfaces (2019) 14821–14829.
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2019 | Journal Article | LibreCat-ID: 15725
Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations
R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019).
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2019 | Journal Article | LibreCat-ID: 34303
Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).
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2019 | Journal Article | LibreCat-ID: 21
A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices
D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in Computational Physics 25 (2019) 564–585.
LibreCat | DOI | arXiv
 

2018 | Journal Article | LibreCat-ID: 20
Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
LibreCat | DOI | arXiv
 

2018 | Journal Article | LibreCat-ID: 13209
Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.
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2018 | Journal Article | LibreCat-ID: 13210
Database screening of ternary chalcogenides for p-type transparent conductors
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.
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2018 | Journal Article | LibreCat-ID: 13208
Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations
R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal of Materials Chemistry C 6 (2018) 541–549.
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2018 | Journal Article | LibreCat-ID: 15727
Properties of Co‐Evaporated RbInSe 2 Thin Films
T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T. Kühne, C.A. Kaufmann, S.H. Mirhosseini, Physica Status Solidi (RRL) – Rapid Research Letters (2018).
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2018 | Conference Paper | LibreCat-ID: 1590
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.
LibreCat | DOI | arXiv
 

2016 | Conference Paper | LibreCat-ID: 169
Patterns for Constructing Mutation Operators: Limiting the Search Space in a Software Engineering Application
T. Kühne, H. Hamann, S. Arifulina, G. Engels, 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
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2016) 2064–2069.
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2016 | Journal Article | LibreCat-ID: 45766
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, T.D. Kühne, Phys. Rev. E 93 (2016).
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2016 | Conference Paper | LibreCat-ID: 25
Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
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2015 | Journal Article | LibreCat-ID: 15736
Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials
E. Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2015) 25197–25203.
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2015 | Journal Article | LibreCat-ID: 34307
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.
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2015 | Journal Article | LibreCat-ID: 34309
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, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
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2015 | Journal Article | LibreCat-ID: 34308
Ab-initio-Moleküldynamik
T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.
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