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

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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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Calibration and Validation of Microscopic Traffic Flow Models von Brockfeld, Elmar, Kühne, Reinhart D., Wagner, Peter

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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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Nuclear quantum effects induce metallization of dense solid molecular hydrogen von Azadi, Sam, Singh, Ranber, Kühne, 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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Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics von Kühne, Thomas D, Krack, Matthias, Mohamed, Fawzi R, 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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High-pressure hydrogen sulfide by diffusion quantum Monte Carlo von Azadi, Sam, Kühne, Thomas D.

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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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Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum von Mai, Lukas, Maniar, Dina, Zysk, Frederik, Schöbel, Judith, Kühne, Thomas D, Loos, Katja, Devi, Anjana

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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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Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst von da Silva, Marcos A.R., Silva, Ingrid F., Xue, Qi, Lo, Benedict T.W., Tarakina, Nadezda V., Nunes, Barbara N., Adler, Peter, Sahoo, Sudhir K., Bahnemann, Detlef W., López-Salas, Nieves, Savateev, Aleksandr, Ribeiro, Caue, Kühne, Thomas D., Antonietti, Markus, Teixeira, Ivo F.

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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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First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects von Caravati, S, Bernasconi, M, Kühne, T D, Krack, M, Parrinello, M

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

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