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: /record/13232
DOI: 10.1080/00268976.2019.1620358

Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 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: /record/13233
DOI: 10.1021/acs.jpca.9b00463

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).
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

Enhancement of the 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) 10002.
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

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) 1482114829.
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

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: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

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: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

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.
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

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.
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

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: /record/13405
DOI: 10.1002/jcc.25641

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: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

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: /record/13238
DOI: 10.1002/jcc.24878

High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
Sam  Azadi, T.D. Kühne, The Journal of Chemical Physics 146 (2017) 084503.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

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: /record/13417
DOI: 10.1002/jcc.24878

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.
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

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: /record/13240
DOI: 10.1002/qua.25150

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: /record/13241
DOI: 10.1002/jcc.24398

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).
LibreCat: /record/45766

Using Approximate Computing in Scientific Codes
M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.
LibreCat: /record/25

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
LibreCat: /record/34310
DOI: 10.1038/ncomms9318