@inproceedingsLass_Mohr_Wiebeler_Kühne_Plessl_2018, place=New York, NY, USA, title=A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices, DOI=10.1145/3218176.3218231, booktitle=Proc. Platform for Advanced Scientific Computing (PASC) Conference, publisher=ACM, author=Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik and Kühne, Thomas and Plessl, Christian, year=2018 
LibreCat: /record/1590
DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

@articleLücke_Gerstmann_Kühne_Schmidt_2017, title=Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition, volume=38, DOI=10.1002/jcc.24878, number=26, journal=Journal of Computational Chemistry, author=Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G., year=2017, pages=2276–2282 
LibreCat: /record/13238
DOI: 10.1002/jcc.24878

@articleAzadi_Kühne_2017, title=High-pressure hydrogen sulfide by diffusion quantum Monte Carlo, volume=146, DOI=10.1063/1.4976836, number=8, journal=The Journal of Chemical Physics, author=Azadi,10.1063/1.4976836__Sam10.1063/1.4976836__and Kühne, Thomas D., year=2017, pages=084503 
LibreCat: /record/13239
DOI: 10.1063/1.4976836

@articleLücke_Gerstmann_Kühne_Schmidt_2017, title=Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition, DOI=10.1002/jcc.24878, journal=Journal of Computational Chemistry, author=Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero, year=2017, pages=2276–2282 
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

@articleZimmer_Müller_Burkhardt_Schepper_Neuba_Steube_Dietrich_Flörke_Mangold_Gerhards_et al._2017, title=N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction, DOI=10.1002/ejic.201700064, journal=European Journal of Inorganic Chemistry, author=Zimmer, Peter and Müller, Patrick and Burkhardt, Lukas and Schepper, Rahel and Neuba, Adam and Steube, Jakob and Dietrich, Fabian and Flörke, Ulrich and Mangold, Stefan and Gerhards, Markus and et al., year=2017, pages=1504–1509 
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

@articlePartovi-Azar_Berg_Sanna_Kühne_2016, title=Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory, volume=116, DOI=10.1002/qua.25150, number=15, journal=International Journal of Quantum Chemistry, author=Partovi-Azar, Pouya and Berg, Matthias and Sanna, Simone and Kühne, Thomas D., year=2016, pages=1160–1165 
LibreCat: /record/13240
DOI: 10.1002/qua.25150

@articleKöster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title=Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations, volume=37, DOI=10.1002/jcc.24398, number=19, journal=Journal of Computational Chemistry, author=Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D., year=2016, pages=1828–1838 
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

@articleJohn_Spura_Kühne_2016, title=Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics, volume=93, number=043305, journal=Phys. Rev. E, author=John, Christopher and Spura, Thomas and Kühne, Thomas D., year=2016 
LibreCat: /record/45766

@inproceedingsLass_Kühne_Plessl_2016, title=Using Approximate Computing in Scientific Codes, booktitle=Workshop on Approximate Computing (AC), author=Lass, Michael and Kühne, Thomas and Plessl, Christian, year=2016 
LibreCat: /record/25

@articleElgabarty_Khaliullin_Kühne_2015, title=Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments, volume=6, DOI=10.1038/ncomms9318, number=18318, journal=Nature Communications, publisher=Springer Science and Business Media LLC, author=Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D., year=2015 
LibreCat: /record/34310
DOI: 10.1038/ncomms9318

@articleCalcavecchia_Pederiva_Kalos_Kühne_2014, title=Sign problem of the fermionic shadow wave function, volume=90, number=053304, journal=Phys. Rev. E, author=Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D., year=2014 
LibreCat: /record/45767

@articleRichters_2014, title=Self-consistent field theory based molecular dynamics with linear system-size scaling, volume=140, number=34109, journal=J. Chem. Phys., author=Richters, Dorothee , year=2014 
LibreCat: /record/45768

@articleKühne_Khaliullin_2013, title=Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water, volume=4, number=1450, journal=Nature Commun., author=Kühne, Thomas D. and Khaliullin, Rustam Z., year=2013 
LibreCat: /record/45769