Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes.”https://doi.org/10.1021/acs.jpca.9b00463__The Journal of Physical Chemistry A, 2019, 3575–81.https://doi.org/10.1021/acs.jpca.9b00463 .
LibreCat: /record/16320
DOI: 10.1021/acs.jpca.9b00463

Müller, Patrick.   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]. Paderborn, 2019.https://doi.org/10.17619/UNIPB/1-705 .
LibreCat: /record/16327
DOI: 10.17619/UNIPB/1-705

Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.”https://doi.org/10.1002/pssr.201800564__Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564.https://doi.org/10.1002/pssr.201800564 .
LibreCat: /record/13211
DOI: 10.1002/pssr.201800564

Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O.”https://doi.org/10.1002/cphc.201900839__ChemPhysChem 20, no. 0 (2019): 1–6.https://doi.org/10.1002/cphc.201900839 .
LibreCat: /record/13225
DOI: 10.1002/cphc.201900839

Kaliannan, Naveen Kumar , Andres Henao Aristizabal, Hendrik Wiebeler, Frederik Zysk, Tatsuhiko Ohto, Yuki Nagata, and Thomas D. Kühne. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.”https://doi.org/10.1080/00268976.2019.1620358__Molecular Physics 0, no. 0 (2019): 1–10.https://doi.org/10.1080/00268976.2019.1620358 .
LibreCat: /record/13232
DOI: 10.1080/00268976.2019.1620358

Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne, and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes.”https://doi.org/10.1021/acs.jpca.9b00463__The Journal of Physical Chemistry A 123, no. 16 (2019): 3575–81.https://doi.org/10.1021/acs.jpca.9b00463 .
LibreCat: /record/13233
DOI: 10.1021/acs.jpca.9b00463

Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.”https://doi.org/10.1039/C9SE00486F__Sustainable Energy Fuels, 2019.https://doi.org/10.1039/C9SE00486F .
LibreCat: /record/13236
DOI: 10.1039/C9SE00486F

Elgabarty, Hossam, Naveen Kumar Kaliannan, and Thomas D. Kühne. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.”https://doi.org/10.1038/s41598-019-46449-5__Scientific Reports 9 (2019): 10002.https://doi.org/10.1038/s41598-019-46449-5 .
LibreCat: /record/13237
DOI: 10.1038/s41598-019-46449-5

Chugh, Manjusha,https://doi.org/10.1021/acsami.9b02158__Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.”https://doi.org/10.1021/acsami.9b02158__ACS Applied Materials &; Interfaces 11, no. 16 (2019): 1482114829.https://doi.org/10.1021/acsami.9b02158 .
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

Brehm, Martin, and M. Thomas. “Computing Bulk Phase Resonance Raman Spectra from Ab Initio Molecular Dynamics and Real-Time TDDFT.”https://doi.org/10.1021/acs.jctc.9b00512__J. Chem. Theory Comput. 15 (7) (2019): 3901–5.https://doi.org/10.1021/acs.jctc.9b00512 .
LibreCat: /record/44992
DOI: 10.1021/acs.jctc.9b00512

Brehm, Martin, M. Pulst, J. Kressler, and D. Sebastiani. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.”https://doi.org/10.1021/acs.jpcb.8b12082__J. Phys. Chem. B 123 (18) (2019): 3994–4003.https://doi.org/10.1021/acs.jpcb.8b12082 .
LibreCat: /record/44991
DOI: 10.1021/acs.jpcb.8b12082

Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root of Symmetric Positive Definite Matrices.”https://doi.org/10.4208/cicp.OA-2018-0053__Communications in Computational Physics 25, no. 2 (2019): 564–85.https://doi.org/10.4208/cicp.OA-2018-0053 .
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.”https://doi.org/10.1109/LES.2017.2760923__Embedded Systems Letters 10, no. 2 (2018): 33–36.https://doi.org/10.1109/LES.2017.2760923 .
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.”https://doi.org/10.1021/acs.jpcc.8b06709__J. Phys. Chem. C 122, no. 37 (2018): 21202–9.https://doi.org/10.1021/acs.jpcc.8b06709 .
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.”https://doi.org/10.1021/acs.chemmater.8b02719__Chemistry of Materials 30, no. 19 (2018): 6794–6800.https://doi.org/10.1021/acs.chemmater.8b02719 .
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

Müller, Patrick, Kristof Karhan, Matthias Krack, Uwe Gerstmann, Wolf Gero Schmidt, Matthias Bauer, and Thomas D. Kühne. “Impact of Finite-Temperature and Condensed-Phase Effects on Theoretical X-Ray Absorption Spectra of Transition Metal Complexes.”https://doi.org/10.1002/jcc.25641__Journal of Computational Chemistry, 2018, 712–16.https://doi.org/10.1002/jcc.25641 .
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Cerajewski, U., J. Träger, S. Henkel, A. H. Roos, Martin Brehm, and D. Hinderberger. “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and Two Eutectic Points in [EMIm][Cl] / Urea Mixtures.”https://doi.org/10.1039/C8CP04912B__Phys. Chem. Chem. Phys. 20 (2018): 29591–600.https://doi.org/10.1039/C8CP04912B .
LibreCat: /record/44989
DOI: 10.1039/C8CP04912B

Gehrke, S., M. von Domaros, R. Clark, O. Hollóczki, Martin Brehm, T. Welton, A. Luzar, and B. Kirchner. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.”https://doi.org/10.1039/C7FD00166E__Faraday Discuss. 206 (2018): 219–45.https://doi.org/10.1039/C7FD00166E .
LibreCat: /record/44986
DOI: 10.1039/C7FD00166E

Pylaeva, S., Martin Brehm, and D. Sebastiani. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.”https://doi.org/10.1038/s41598-018-31935-z__Sci. Rep. 8 (2018): 13626.https://doi.org/10.1038/s41598-018-31935-z .
LibreCat: /record/44988
DOI: 10.1038/s41598-018-31935-z

Brehm, Martin, and M. Thomas. “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data.”https://doi.org/10.1021/acs.jcim.8b00501__J. Chem. Inf. Model. 58 (10) (2018): 2092–2107.https://doi.org/10.1021/acs.jcim.8b00501 .
LibreCat: /record/44990
DOI: 10.1021/acs.jcim.8b00501