@articleKaliannan_Henao Aristizabal_Wiebeler_Zysk_Ohto_Nagata_D. Kühne_2019, title=Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface, volume=0, DOI=10.1080/00268976.2019.1620358, number=0, journal=Molecular Physics, publisher=Taylor &; Francis, author=Kaliannan, Naveen Kumar10.1080/00268976.2019.1620358__and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas, year=2019, pages=1–10 
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

@articleMüller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title=Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes, volume=123, DOI=10.1021/acs.jpca.9b00463, number=16, journal=The Journal of Physical Chemistry A, author=Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias, year=2019, pages=3575–3581 
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

@articleWalczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title=Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design, DOI=10.1039/C9SE00486F, journal=Sustainable Energy Fuels, publisher=The Royal Society of Chemistry, author=Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin, year=2019 
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

@articleElgabarty_Kaliannan_Kühne_2019, title=Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse, volume=9, DOI=10.1038/s41598-019-46449-5, journal=Scientific Reports, author=Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D., year=2019, pages=10002 
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

@article Chugh_Kühne_Mirhosseini_2019, title=Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries, volume=11, DOI=10.1021/acsami.9b02158, number=16, journal=ACS Applied Materials &; Interfaces, publisher=American Chemical Society, author= Chugh, Manjusha and Kühne,10.1021/acsami.9b02158__Thomas D. and Mirhosseini, Hossein, year=2019, pages=1482114829 
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

@articleRichters_Lass_Walther_Plessl_Kühne_2019, title=A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices, volume=25, DOI=10.4208/cicp.OA-2018-0053, number=2, journal=Communications in Computational Physics, publisher=Global Science Press, author=Richters, Dorothee and Lass, Michael and Walther, Andrea and Plessl, Christian and Kühne, Thomas, year=2019, pages=564–585 
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

@articleLass_Kühne_Plessl_2018, title=Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots, volume=10, DOI=10.1109/LES.2017.2760923, number=2, journal=Embedded Systems Letters, publisher=IEEE, author=Lass, Michael and Kühne, Thomas and Plessl, Christian, year=2018, pages=33–36 
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

@articleSahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title=Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water, volume=122, DOI=10.1021/acs.jpcc.8b06709, number=37, journal=J. Phys. Chem. C, author=Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein, year=2018, pages=21202–21209 
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

@articleKormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title=Database screening of ternary chalcogenides for p-type transparent conductors, volume=30, DOI=10.1021/acs.chemmater.8b02719, number=19, journal=Chemistry of Materials, publisher=American Chemical Society, author=Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein, year=2018, pages=6794–6800 
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

@articleMüller_Karhan_Krack_Gerstmann_Schmidt_Bauer_Kühne_2018, title=Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes, DOI=10.1002/jcc.25641, journal=Journal of Computational Chemistry, author=Müller, Patrick and Karhan, Kristof and Krack, Matthias and Gerstmann, Uwe and Schmidt, Wolf Gero and Bauer, Matthias and Kühne, Thomas D., year=2018, pages=712–716 
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

@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