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22 Publications


2019 | Journal Article | LibreCat-ID: 13230
Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M. Chugh, Thomas D.  Kühne, H. Mirhosseini, , ACS Applied Materials & Interfaces 11 (2019) 1944–8244.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13211
Properties of Co-Evaporated RbInSe2 Thin Films
T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13451
Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design
R. Walczak, A. Savateev, J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T.D. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels 3 (2019) 2819–2827.
LibreCat | DOI
 

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. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T.D. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13212
Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations
R. Kormath Madam Raghupathy, T.D. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019) 1900036.
LibreCat | DOI
 

2019 | Preprint | LibreCat-ID: 12878
Accurate Sampling with Noisy Forces from Approximate Computing
V. Rengaraj, M. Lass, C. Plessl, T. Kühne, ArXiv:1907.08497 (2019).
LibreCat | arXiv
 

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
 

2019 | Journal Article | LibreCat-ID: 13225
Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O
T. Clark, J. Heske, T.D. Kühne, ChemPhysChem 20 (2019) 1–6.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13232
Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface
N.K. Kaliannan, A. Henao Aristizabal, H. Wiebeler, F. Zysk, T. Ohto, Y. Nagata, T. D. Kühne, Molecular Physics 0 (2019) 1–10.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13237
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.D. Kühne, Scientific Reports 9 (2019) 1–8.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13233
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal of Physical Chemistry A 123 (2019) 3575–3581.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13405
Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 13210
Database screening of ternary chalcogenides for p-type transparent conductors
R. Kormath Madam Raghupathy, H. Wiebeler, T.D. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.
LibreCat | DOI
 

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.D. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.
LibreCat | DOI
 

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 | 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
 

2017 | Journal Article | LibreCat-ID: 13239
High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13417
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 13238
Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 2276–2282.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13241
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, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.
LibreCat | DOI
 

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