Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics. 2019;0(0):1-10. doi:10.1080/00268976.2019.1620358
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes. The Journal of Physical Chemistry A. 2019;123(16):3575-3581. doi:10.1021/acs.jpca.9b00463
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

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: /record/13236
DOI: 10.1039/C9SE00486F

Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9:10002. doi:10.1038/s41598-019-46449-5
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

Chugh M, Kühne10.1021/acsami.9b02158__Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials &; Interfaces. 2019;11(16):1482114829. doi:10.1021/acsami.9b02158
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

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

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

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

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

Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

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

Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

Azadi10.1063/1.4976836__Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836
LibreCat: /record/13239
DOI: 10.1063/1.4976836

Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

Partovi-Azar P, Berg M, Sanna S, Kühne TD. Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry. 2016;116(15):1160-1165. doi:10.1002/qua.25150
LibreCat: /record/13240
DOI: 10.1002/qua.25150

Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

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: /record/45766

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

Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat: /record/34310
DOI: 10.1038/ncomms9318

Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90.
LibreCat: /record/45767

Richters D. Self-consistent field theory based molecular dynamics with linear system-size scaling. J Chem Phys. 2014;140.
LibreCat: /record/45768

Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun. 2013;4.
LibreCat: /record/45769