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1259 Publications
2020 | Journal Article | LibreCat-ID: 19679
Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules 25 (2020). https://doi.org/10.3390/molecules25173939.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19680
Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” Annals of Physics 421 (2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19681
Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
LibreCat
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2020 | Journal Article | LibreCat-ID: 19823
Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia 200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.
LibreCat
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2020 | Journal Article | LibreCat-ID: 21239
Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.
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2020 | Journal Article | LibreCat-ID: 17375
Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater. Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.
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2020 | Journal Article | LibreCat-ID: 17379
Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
LibreCat
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2020 | Journal Article | LibreCat-ID: 17381
Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\, and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020). https://doi.org/10.1126/sciadv.aay7074.
LibreCat
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2020 | Journal Article | LibreCat-ID: 17386
Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020): 194103. https://doi.org/10.1063/5.0007045.
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2020 | Journal Article | LibreCat-ID: 23599
Savikhin, Victoria, Hans-Georg Steinrück, Ru-Ze Liang, Brian A. Collins, Stefan D. Oosterhout, Pierre M. Beaujuge, and Michael F. Toney. “GIWAXS-SIIRkit: Scattering Intensity, Indexing and Refraction Calculation Toolkit for Grazing-Incidence Wide-Angle X-Ray Scattering of Organic Materials.” Journal of Applied Crystallography 53 (2020): 1108–29. https://doi.org/10.1107/s1600576720005476.
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2020 | Journal Article | LibreCat-ID: 23600
Gebers, Jan, Bilal Özen, Lucia Hartmann, Michel Schaer, Stéphane Suàrez, Philippe Bugnon, Rosario Scopelliti, et al. “Crystallization and Organic Field‐Effect Transistor Performance of a Hydrogen‐Bonded Quaterthiophene.” Chemistry – A European Journal 26 (2020): 10265–75. https://doi.org/10.1002/chem.201904562.
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2020 | Journal Article | LibreCat-ID: 23601
Abdelsamie, Maged, Junwei Xu, Karsten Bruening, Christopher J. Tassone, Hans-Georg Steinrück, and Michael F. Toney. “Impact of Processing on Structural and Compositional Evolution in Mixed Metal Halide Perovskites during Film Formation.” Advanced Functional Materials 30 (2020): 2001752. https://doi.org/10.1002/adfm.202001752.
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2020 | Journal Article | LibreCat-ID: 23602
Tanim, Tanvir R., Partha P. Paul, Vivek Thampy, Chuntian Cao, Hans-Georg Steinrück, Johanna Nelson Weker, Michael F. Toney, et al. “Heterogeneous Behavior of Lithium Plating during Extreme Fast Charging.” Cell Reports Physical Science 1 (2020): 100114. https://doi.org/10.1016/j.xcrp.2020.100114.
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2020 | Journal Article | LibreCat-ID: 23603
Bone, Sharon E., Hans-Georg Steinrück, and Michael F. Toney. “Advanced Characterization in Clean Water Technologies.” Joule 4 (2020): 1637–59. https://doi.org/10.1016/j.joule.2020.06.020.
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2020 | Journal Article | LibreCat-ID: 23604
Kasse, Robert M., Natalie R. Geise, Jesse S. Ko, Johanna Nelson Weker, Hans-Georg Steinrück, and Michael F. Toney. “Understanding Additive Controlled Lithium Morphology in Lithium Metal Batteries.” Journal of Materials Chemistry A 8 (2020): 16960–72. https://doi.org/10.1039/d0ta06020h.
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2020 | Journal Article | LibreCat-ID: 23605
Paulsen, Bryan D., Ruiheng Wu, Christopher J. Takacs, Hans-Georg Steinrück, Joseph Strzalka, Qingteng Zhang, Michael F. Toney, and Jonathan Rivnay. “Time‐Resolved Structural Kinetics of an Organic Mixed Ionic–Electronic Conductor.” Advanced Materials 32 (2020): 2003404. https://doi.org/10.1002/adma.202003404.
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2020 | Journal Article | LibreCat-ID: 23606
Steinrück, Hans-Georg, Chuntian Cao, Maria R. Lukatskaya, Christopher J. Takacs, Gang Wan, David G. Mackanic, Yuchi Tsao, et al. “Interfacial Speciation Determines Interfacial Chemistry: X‐ray‐Induced Lithium Fluoride Formation from Water‐in‐salt Electrolytes on Solid Surfaces.” Angewandte Chemie International Edition 59 (2020): 23180–87. https://doi.org/10.1002/anie.202007745.
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2020 | Journal Article | LibreCat-ID: 23607
Steinrück, Hans-Georg, Christopher J. Takacs, Hong-Keun Kim, David G. Mackanic, Benjamin Holladay, Chuntian Cao, Suresh Narayanan, et al. “Concentration and Velocity Profiles in a Polymeric Lithium-Ion Battery Electrolyte.” Energy & Environmental Science 13 (2020): 4312–21. https://doi.org/10.1039/d0ee02193h.
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2020 | Journal Article | LibreCat-ID: 23608
Prihoda, Annemarie, Johannes Will, Patrick Duchstein, Bahanur Becit, Felix Lossin, Torben Schindler, Marvin Berlinghof, et al. “Interface between Water–Solvent Mixtures and a Hydrophobic Surface.” Langmuir 36 (2020): 12077–86. https://doi.org/10.1021/acs.langmuir.0c02745.
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2020 | Journal Article | LibreCat-ID: 23617
Chen, Hao, Allen Pei, Jiayu Wan, Dingchang Lin, Rafael Vilá, Hongxia Wang, David Mackanic, et al. “Tortuosity Effects in Lithium-Metal Host Anodes.” Joule 4 (2020): 938–52. https://doi.org/10.1016/j.joule.2020.03.008.
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