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Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.”10.1063/5.0037319__The Journal of Chemical Physics, vol. 154, no. 7, 074107, AIP Publishing, 2021, doi:10.1063/5.0037319.
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Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.”10.1063/5.0013852__The Journal of Chemical Physics, 231102, 2020, doi:10.1063/5.0013852.
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Kühne, Thomas D., et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”10.1063/5.0007045__The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045.
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Steinrück, Hans-Georg, et al. “Toward Quantifying Capacity Losses Due to Solid Electrolyte Interphase Evolution in Silicon Thin Film Batteries.”10.1063/1.5142643__The Journal of Chemical Physics, vol. 152, 2020, p. 084702, doi:10.1063/1.5142643.
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Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.”10.1063/1.5142364__The Journal of Chemical Physics, 094503, 2020, doi:10.1063/1.5142364.
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Naumova, Maria A., et al. “Exploring the Light-Induced Dynamics in Solvated Metallogrid Complexes with Femtosecond Pulses across the Electromagnetic Spectrum.”10.1063/1.5138641__The Journal of Chemical Physics, vol. 152, no. 21, 214301, AIP Publishing, 2020, doi:10.1063/1.5138641.
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Nüske, Feliks, et al. “Coarse-Graining Molecular Systems by Spectral Matching.”10.1063/1.5100131__The Journal of Chemical Physics, 044116, 2019, doi:10.1063/1.5100131.
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Heinen, Matthias, and Jadran Vrabec. “Evaporation Sampled by Stationary Molecular Dynamics Simulation.”10.1063/1.5111759__The Journal of Chemical Physics, 044704, 2019, doi:10.1063/1.5111759.
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Boninsegna, Lorenzo, et al. “Sparse Learning of Stochastic Dynamical Equations.”10.1063/1.5018409__The Journal of Chemical Physics, 241723, 2018, doi:10.1063/1.5018409.
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Hruska, Eugen, et al. “Quantitative Comparison of Adaptive Sampling Methods for Protein Dynamics.”10.1063/1.5053582__The Journal of Chemical Physics, 244119, 2018, doi:10.1063/1.5053582.
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Hansch, Markus, et al. “Liquid-Liquid Phase Separation in Dilute Solutions of Poly(Styrene Sulfonate) with Multivalent Cations: Phase Diagrams, Chain Morphology, and Impact of Temperature.”10.1063/1.5006618__The Journal of Chemical Physics, vol. 148, no. 1, 014901, AIP Publishing, 2018, doi:10.1063/1.5006618.
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Urbanski, Anna, et al. “Polyacrylates in the Presence of an Extraordinary Monovalent Cation—Solution Behavior and Metal Nanoparticle Formation.”10.1063/1.5028182__The Journal of Chemical Physics, vol. 149, no. 16, 163318, AIP Publishing, 2018, doi:10.1063/1.5028182.
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Hansch, Markus, et al. “Reaction Enthalpy from the Binding of Multivalent Cations to Anionic Polyelectrolytes in Dilute Solutions.”10.1063/1.5019877__The Journal of Chemical Physics, vol. 148, no. 11, 114906, AIP Publishing, 2018, doi:10.1063/1.5019877.
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Nüske, Feliks, et al. “Markov State Models from Short Non-Equilibrium Simulations—Analysis and Correction of Estimation Bias.”10.1063/1.4976518__The Journal of Chemical Physics, 094104, 2017, doi:10.1063/1.4976518.
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Wu, Hao, et al. “Variational Koopman Models: Slow Collective Variables and Molecular Kinetics from Short off-Equilibrium Simulations.”10.1063/1.4979344__The Journal of Chemical Physics, 154104, 2017, doi:10.1063/1.4979344.
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Nüske, Feliks, et al. “Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems.”10.1063/1.4940774__The Journal of Chemical Physics, 054105, 2016, doi:10.1063/1.4940774.
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Goerigk, G., et al. “Probing the Extent of the Sr2+ Ion Condensation to Anionic Polyacrylate Coils: A Quantitative Anomalous Small-Angle x-Ray Scattering Study.”10.1063/1.2787008__The Journal of Chemical Physics, vol. 127, no. 15, 154908, AIP Publishing, 2007, doi:10.1063/1.2787008.
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Kramer, Thomas, et al. “Small-Angle Neutron Scattering of Dilute Polystyrene Chains at the Protein Limit of a Colloid-Polymer Mixture.”10.1063/1.1946751__The Journal of Chemical Physics, vol. 123, no. 1, 014903, AIP Publishing, 2005, doi:10.1063/1.1946751.
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