Vibrational Spectroscopy and Dynamics of Water von Perakis, Fivos, De Marco, Luigi, Shalit, Andrey, Tang, Fujie, Kann, Zachary R, Kühne, Thomas D, Torre, Renato, Bonn, Mischa, Nagata, Yuki

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A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices von Yu, Minghao, Chandrasekhar, Naisa, Raghupathy, Ramya Kormath Madam, Ly, Khoa Hoang, Zhang, Haozhe, Dmitrieva, Evgenia, Liang, Chaolun, Lu, Xihong, Kühne, Thomas D, Mirhosseini, Hossein, Weidinger, Inez M, Feng, Xinliang

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Second generation Car-Parrinello molecular dynamics von Kuhne, Thomas D

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Proton transfer through the water gossamer von Hassanali, Ali, Giberti, Federico, Cuny, Jérôme, Kühne, Thomas D., Parrinello, Michele

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On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water von Ojha, Deepak, Karhan, Kristof, Kühne, Thomas D.

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Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water von Kühne, Thomas D., Khaliullin, Rustam Z.

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Nucleation mechanism for the direct graphite-to-diamond phase transition von Khaliullin, Rustam Z., Eshet, Hagai, Kühne, Thomas D., Behler, Jörg, Parrinello, Michele

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Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface von Ohto, Tatsuhiko, Dodia, Mayank, Xu, Jianhang, Imoto, Sho, Tang, Fujie, Zysk, Frederik, Kühne, Thomas D, Shigeta, Yasuteru, Bonn, Mischa, Wu, Xifan, Nagata, Yuki

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Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water von Kühne, Thomas D, Khaliullin, Rustam Z

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Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O von Clark, Timothy, Heske, Julian, Kühne, Thomas D.

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Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations von Ludueña, Guillermo A, Kühne, Thomas D, Sebastiani, Daniel

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Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations von Kessler, Jan, Elgabarty, Hossam, Spura, Thomas, Karhan, Kristof, Partovi-Azar, Pouya, Hassanali, Ali A, Kühne, Thomas D

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"On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface von Ojha, Deepak, Kühne, Thomas D

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Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy von Ibaceta-Jaña, Josefa, Muydinov, Ruslan, Rosado, Pamela, Mirhosseini, Hossein, Chugh, Manjusha, Nazarenko, Olga, Dirin, Dmitry N, Heinrich, Dirk, Wagner, Markus R, Kühne, Thomas D, Szyszka, Bernd, Kovalenko, Maksym V, Hoffmann, Axel

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Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach von Kühne, Thomas D, Krack, Matthias, Parrinello, Michele

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Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy von Ojha, Deepak, Kühne, Thomas D.

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Nuclear quantum effects on the vibrational dynamics of liquid water von Ojha, Deepak, Henao, Andrés, Kühne, Thomas D.

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Extent of carbon nitride photocharging controls energetics of hydrogen transfer in photochemical cascade processes von Savateev, Oleksandr, Nolkemper, Karlo, Kühne, Thomas D., Shvalagin, Vitaliy, Markushyna, Yevheniia, Antonietti, Markus

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Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids von Pylaeva, Svetlana, Marx, Patrick, Singh, Gurjot, Kühne, Thomas D, Roemelt, Michael, Elgabarty, Hossam

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Nuclear quantum effects induce metallization of dense solid molecular hydrogen von Azadi, Sam, Singh, Ranber, Kühne, Thomas D.

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