Steinrück, Hans-Georg. “Modeling Cyclic Voltammetry during Solid Electrolyte Interphase Formation: Baseline Scenario of a Dynamically Evolving Tunneling Barrier Resulting from a Homogeneous Single-Phase Insulating Film.”https://doi.org/10.1063/5.0049591__The Journal of Chemical Physics 154 (2021): 174703.https://doi.org/10.1063/5.0049591 .
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DOI: 10.1063/5.0049591

Ghasemi, Alireza, and Thomas Kühne. “Artificial Neural Networks for the Kinetic Energy Functional of Non-Interacting Fermions.”https://doi.org/10.1063/5.0037319__The Journal of Chemical Physics 154, no. 7 (2021).https://doi.org/10.1063/5.0037319 .
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DOI: 10.1063/5.0037319

Zhao, Bin, and Uwe Manthe. “Non-Adiabatic Transitions in the Reaction of Fluorine with Methane.”https://doi.org/10.1063/5.0013852__The Journal of Chemical Physics, 2020.https://doi.org/10.1063/5.0013852 .
LibreCat: /record/19501
DOI: 10.1063/5.0013852

Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”https://doi.org/10.1063/5.0007045__The Journal of Chemical Physics 152, no. 19 (2020): 194103.https://doi.org/10.1063/5.0007045 .
LibreCat: /record/17386
DOI: 10.1063/5.0007045

Steinrück, Hans-Georg, Chuntian Cao, Gabriel M. Veith, and Michael F. Toney. “Toward Quantifying Capacity Losses Due to Solid Electrolyte Interphase Evolution in Silicon Thin Film Batteries.”https://doi.org/10.1063/1.5142643__The Journal of Chemical Physics 152 (2020): 084702.https://doi.org/10.1063/1.5142643 .
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DOI: 10.1063/1.5142643

Chatwell, René Spencer, and Jadran Vrabec. “Bulk Viscosity of Liquid Noble Gases.”https://doi.org/10.1063/1.5142364__The Journal of Chemical Physics, 2020.https://doi.org/10.1063/1.5142364 .
LibreCat: /record/16956
DOI: 10.1063/1.5142364

Naumova, Maria A., Aleksandr Kalinko, Joanne W. L. Wong, Sol Alvarez Gutierrez, Jie Meng, Mingli Liang, Mohamed Abdellah, et al. “Exploring the Light-Induced Dynamics in Solvated Metallogrid Complexes with Femtosecond Pulses across the Electromagnetic Spectrum.”https://doi.org/10.1063/1.5138641__The Journal of Chemical Physics 152, no. 21 (2020).https://doi.org/10.1063/1.5138641 .
LibreCat: /record/41028
DOI: 10.1063/1.5138641

Nüske, Feliks, Lorenzo Boninsegna, and Cecilia Clementi. “Coarse-Graining Molecular Systems by Spectral Matching.”https://doi.org/10.1063/1.5100131__The Journal of Chemical Physics, 2019.https://doi.org/10.1063/1.5100131 .
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DOI: 10.1063/1.5100131

Heinen, Matthias, and Jadran Vrabec. “Evaporation Sampled by Stationary Molecular Dynamics Simulation.”https://doi.org/10.1063/1.5111759__The Journal of Chemical Physics, 2019.https://doi.org/10.1063/1.5111759 .
LibreCat: /record/16955
DOI: 10.1063/1.5111759

Boninsegna, Lorenzo, Feliks Nüske, and Cecilia Clementi. “Sparse Learning of Stochastic Dynamical Equations.”https://doi.org/10.1063/1.5018409__The Journal of Chemical Physics, 2018.https://doi.org/10.1063/1.5018409 .
LibreCat: /record/21942
DOI: 10.1063/1.5018409

Hruska, Eugen, Jayvee R. Abella, Feliks Nüske, Lydia E. Kavraki, and Cecilia Clementi. “Quantitative Comparison of Adaptive Sampling Methods for Protein Dynamics.”https://doi.org/10.1063/1.5053582__The Journal of Chemical Physics, 2018.https://doi.org/10.1063/1.5053582 .
LibreCat: /record/21943
DOI: 10.1063/1.5053582

Hansch, Markus, Benjamin Hämisch, Ralf Schweins, Sylvain Prévost, and Klaus Huber. “Liquid-Liquid Phase Separation in Dilute Solutions of Poly(Styrene Sulfonate) with Multivalent Cations: Phase Diagrams, Chain Morphology, and Impact of Temperature.”https://doi.org/10.1063/1.5006618__The Journal of Chemical Physics 148, no. 1 (2018).https://doi.org/10.1063/1.5006618 .
LibreCat: /record/41834
DOI: 10.1063/1.5006618

Urbanski, Anna, Markus Hansch, Carlos G. Lopez, Ralf Schweins, Yvonne Hertle, Thomas Hellweg, Frank Polzer, and Klaus Huber. “Polyacrylates in the Presence of an Extraordinary Monovalent Cation—Solution Behavior and Metal Nanoparticle Formation.”https://doi.org/10.1063/1.5028182__The Journal of Chemical Physics 149, no. 16 (2018).https://doi.org/10.1063/1.5028182 .
LibreCat: /record/41832
DOI: 10.1063/1.5028182

Hansch, Markus, Hans Peter Kaub, Sascha Deck, Nico Carl, and Klaus Huber. “Reaction Enthalpy from the Binding of Multivalent Cations to Anionic Polyelectrolytes in Dilute Solutions.”https://doi.org/10.1063/1.5019877__The Journal of Chemical Physics 148, no. 11 (2018).https://doi.org/10.1063/1.5019877 .
LibreCat: /record/41833
DOI: 10.1063/1.5019877

Nüske, Feliks, Hao Wu, Jan-Hendrik Prinz, Christoph Wehmeyer, Cecilia Clementi, and Frank Noé. “Markov State Models from Short Non-Equilibrium Simulations—Analysis and Correction of Estimation Bias.”https://doi.org/10.1063/1.4976518__The Journal of Chemical Physics, 2017.https://doi.org/10.1063/1.4976518 .
LibreCat: /record/21938
DOI: 10.1063/1.4976518

Wu, Hao, Feliks Nüske, Fabian Paul, Stefan Klus, Péter Koltai, and Frank Noé. “Variational Koopman Models: Slow Collective Variables and Molecular Kinetics from Short off-Equilibrium Simulations.”https://doi.org/10.1063/1.4979344__The Journal of Chemical Physics, 2017.https://doi.org/10.1063/1.4979344 .
LibreCat: /record/21939
DOI: 10.1063/1.4979344

Nüske, Feliks, Reinhold Schneider, Francesca Vitalini, and Frank Noé. “Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems.”https://doi.org/10.1063/1.4940774__The Journal of Chemical Physics, 2016.https://doi.org/10.1063/1.4940774 .
LibreCat: /record/21937
DOI: 10.1063/1.4940774

Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak Transition State Model.”https://doi.org/10.1063/1.4883737__The Journal of Chemical Physics, 2014.https://doi.org/10.1063/1.4883737 .
LibreCat: /record/10035
DOI: 10.1063/1.4883737

Goerigk, G., Klaus Huber, and R. Schweins. “Probing the Extent of the Sr2+ Ion Condensation to Anionic Polyacrylate Coils: A Quantitative Anomalous Small-Angle x-Ray Scattering Study.”https://doi.org/10.1063/1.2787008__The Journal of Chemical Physics 127, no. 15 (2007).https://doi.org/10.1063/1.2787008 .
LibreCat: /record/42000
DOI: 10.1063/1.2787008

Kramer, Thomas, Ralf Schweins, and Klaus Huber. “Small-Angle Neutron Scattering of Dilute Polystyrene Chains at the Protein Limit of a Colloid-Polymer Mixture.”https://doi.org/10.1063/1.1946751__The Journal of Chemical Physics 123, no. 1 (2005).https://doi.org/10.1063/1.1946751 .
LibreCat: /record/42015
DOI: 10.1063/1.1946751

Lukaschek, Michail, Gerd Kothe, Claudia Schmidt, Alexandre E. Gomes, and Antonino Polimeno. “Evaluation of the Viscoelastic Properties of a Nematic Dimer by Cone-and-Plate Rheo-Nuclear Magnetic Resonance Spectroscopy and Comparison with Leslie–Ericksen Theory.”https://doi.org/10.1063/1.1497161__The Journal of Chemical Physics 117, no. 9 (2002): 4550–56.https://doi.org/10.1063/1.1497161 .
LibreCat: /record/35362
DOI: 10.1063/1.1497161

Huser, Thomas, Thilo Lacoste, Harry Heinzelmann, and Heinz-Siegfried Kitzerow. “Scanning Near-Field Optical Microscopy of Cholesteric Liquid Crystals.”https://doi.org/10.1063/1.476224__The Journal of Chemical Physics 108, no. 18 (2002): 7876–80.https://doi.org/10.1063/1.476224 .
LibreCat: /record/39783
DOI: 10.1063/1.476224

Winterhalter, J., D. Maier, D. A. Grabowski, J. Honerkamp, S. Müller, and Claudia Schmidt. “Determination of Orientational Distributions from 2H NMR Data by a Regularization Method.”https://doi.org/10.1063/1.478285__The Journal of Chemical Physics 110, no. 8 (1999): 4035–46.https://doi.org/10.1063/1.478285 .
LibreCat: /record/35367
DOI: 10.1063/1.478285