@article{15734,
  author       = {{Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{2064--2069}},
  title        = {{{Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations}}},
  doi          = {{10.1021/acs.jpcc.5b11022}},
  year         = {{2016}},
}

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

@inproceedings{25,
  author       = {{Lass, Michael and Kühne, Thomas and Plessl, Christian}},
  booktitle    = {{Workshop on Approximate Computing (AC)}},
  title        = {{{Using Approximate Computing in Scientific Codes}}},
  year         = {{2016}},
}

@article{15736,
  author       = {{Ghorbani, Elaheh and Kiss, Janos and Mirhosseini, Hossein and Roma, Guido and Schmidt, Markus and Windeln, Johannes and Kühne, Thomas and Felser, Claudia}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{25197--25203}},
  title        = {{{Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials}}},
  doi          = {{10.1021/acs.jpcc.5b07639}},
  year         = {{2015}},
}

@article{34307,
  abstract     = {{<p>“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.</p>}},
  author       = {{Spura, Thomas and Elgabarty, Hossam and Kühne, Thomas}},
  issn         = {{1463-9076}},
  journal      = {{Physical Chemistry Chemical Physics}},
  keywords     = {{Physical and Theoretical Chemistry, General Physics and Astronomy}},
  number       = {{22}},
  pages        = {{14355--14359}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer}}},
  doi          = {{10.1039/c4cp05192k}},
  volume       = {{17}},
  year         = {{2015}},
}

@article{34309,
  author       = {{Kessler, Jan and Elgabarty, Hossam and Spura, Thomas and Karhan, Kristof and Partovi-Azar, Pouya and Hassanali, Ali A. and Kühne, Thomas}},
  issn         = {{1520-6106}},
  journal      = {{The Journal of Physical Chemistry B}},
  keywords     = {{Materials Chemistry, Surfaces, Coatings and Films, Physical and Theoretical Chemistry}},
  number       = {{31}},
  pages        = {{10079--10086}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations}}},
  doi          = {{10.1021/acs.jpcb.5b04185}},
  volume       = {{119}},
  year         = {{2015}},
}

@article{34308,
  author       = {{Kühne, Thomas and Partovi-Azar, P. and Elgabarty, Hossam}},
  issn         = {{1439-9598}},
  journal      = {{Nachrichten aus der Chemie}},
  keywords     = {{General Chemical Engineering, General Chemistry}},
  number       = {{3}},
  pages        = {{327--335}},
  publisher    = {{Wiley}},
  title        = {{{Ab-initio-Moleküldynamik}}},
  doi          = {{10.1002/nadc.201590095}},
  volume       = {{63}},
  year         = {{2015}},
}

@article{34310,
  author       = {{Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne, Thomas D.}},
  issn         = {{2041-1723}},
  journal      = {{Nature Communications}},
  keywords     = {{General Physics and Astronomy, General Biochemistry, Genetics and Molecular Biology, General Chemistry}},
  number       = {{1}},
  publisher    = {{Springer Science and Business Media LLC}},
  title        = {{{Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments}}},
  doi          = {{10.1038/ncomms9318}},
  volume       = {{6}},
  year         = {{2015}},
}

@article{45767,
  author       = {{Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin H. and Kühne, Thomas D.}},
  journal      = {{Phys. Rev. E}},
  title        = {{{Sign problem of the fermionic shadow wave function}}},
  volume       = {{90}},
  year         = {{2014}},
}

@article{45769,
  author       = {{Kühne, Thomas D. and Khaliullin, Rustam Z.}},
  journal      = {{Nature Commun.}},
  title        = {{{Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water}}},
  volume       = {{4}},
  year         = {{2013}},
}