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36 Publications


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: 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
 

2019 | Journal Article | LibreCat-ID: 15739
Unconventional phase III of high-pressure solid hydrogen
S. Azadi, T.D. Kühne, Physical Review B 100 (2019) 155103–5.
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: 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.
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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 | Journal Article | LibreCat-ID: 16321
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 | 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
 

2017 | Journal Article | LibreCat-ID: 16319
N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction
P. Zimmer, P. Müller, L. Burkhardt, R. Schepper, A. Neuba, J. Steube, F. Dietrich, U. Flörke, S. Mangold, M. Gerhards, M. Bauer, European Journal of Inorganic Chemistry (2017) 1504–1509.
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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
 

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.
LibreCat
 

2016 | Journal Article | LibreCat-ID: 13240
Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
P. Partovi-Azar, M. Berg, S. Sanna, T.D. Kühne, International Journal of Quantum Chemistry 116 (2016) 1160–1165.
LibreCat | DOI
 

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