@articleKühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et al._2020, title=CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, volume=152, DOI=10.1063/5.0007045, number=19194103, journal=The Journal of Chemical Physics, author=Kühne, Thomas and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al., year=2020 
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

@inproceedingsLass_Schade_Kühne_Plessl_2020, place=Los Alamitos, CA, USA, title=A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK, DOI=10.1109/SC41405.2020.00084, booktitle=Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), publisher=IEEE Computer Society, author=Lass, Michael and Schade, Robert and Kühne, Thomas and Plessl, Christian, year=2020, pages=1127–1140 
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

@articleRengaraj_Lass_Plessl_Kühne_2020, title=Accurate Sampling with Noisy Forces from Approximate Computing, volume=8, DOI=10.3390/computation8020039, number=239, journal=Computation, publisher=MDPI, author=Rengaraj, Varadarajan and Lass, Michael and Plessl, Christian and Kühne, Thomas, year=2020 
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

@articleOhto_Dodia_Xu_Imoto_Tang_Zysk_Kühne_Shigeta_Bonn_Wu_et al._2019, title=Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface, volume=10, DOI=10.1021/acs.jpclett.9b01983, journal=The Journal of Physical Chemistry Letters, author=Ohto, Tatsuhiko and Dodia, Mayank and Xu, Jianhang and Imoto, Sho and Tang, Fujie and Zysk, Frederik and Kühne, Thomas D. and Shigeta, Yasuteru and Bonn, Mischa and Wu, Xifan and et al., year=2019, pages=4914–4919 
LibreCat: /record/15738
DOI: 10.1021/acs.jpclett.9b01983

@articleAzadi_Kühne_2019, title=Unconventional phase III of high-pressure solid hydrogen, volume=100, DOI=10.1103/physrevb.100.155103, journal=Physical Review B, author=Azadi, Sam and Kühne, Thomas D., year=2019, pages=155103–5 
LibreCat: /record/15739
DOI: 10.1103/physrevb.100.155103

@articleGuc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title=Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations, volume=124, DOI=10.1021/acs.jpcc.9b08781, journal=The Journal of Physical Chemistry C, author=Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor, year=2019, pages=1285–1291 
LibreCat: /record/15740
DOI: 10.1021/acs.jpcc.9b08781

@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, DOI=10.1021/acs.jpca.9b00463, 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/16320
DOI: 10.1021/acs.jpca.9b00463

@bookMüller_2019, place=Paderborn, title=  Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müllerf; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt], DOI=10.17619/UNIPB/1-705, author=Müller, Patrick, year=2019 
LibreCat: /record/16327
DOI: 10.17619/UNIPB/1-705

@articleKodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019, title=Properties of Co-Evaporated RbInSe2 Thin Films, volume=13, DOI=10.1002/pssr.201800564, number=3, journal=physica status solidi (RRL)--Rapid Research Letters, publisher=John Wiley &; Sons, Ltd, author=Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein, year=2019, pages=1800564 
LibreCat: /record/13211
DOI: 10.1002/pssr.201800564

@articleClark_Heske_Kühne_2019, title=Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O, volume=20, DOI=10.1002/cphc.201900839, number=0, journal=ChemPhysChem, author=Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas, year=2019, pages=1–6 
LibreCat: /record/13225
DOI: 10.1002/cphc.201900839

@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