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20 Publications

 

2021 | Journal Article | LibreCat-ID: 33648
Artificial neural networks for the kinetic energy functional of non-interacting fermions
A. Ghasemi, T. Kühne, The Journal of Chemical Physics 154 (2021).
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2020 | Journal Article | LibreCat-ID: 19501
Non-adiabatic transitions in the reaction of fluorine with methane
B. Zhao, U. Manthe, The Journal of Chemical Physics (2020).
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2020 | Journal Article | LibreCat-ID: 23618
Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries
H.-G. Steinrück, C. Cao, G.M. Veith, M.F. Toney, The Journal of Chemical Physics 152 (2020) 084702.
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2020 | Journal Article | LibreCat-ID: 16956
Bulk viscosity of liquid noble gases
R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).
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2020 | Journal Article | LibreCat-ID: 41028
Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum
M.A. Naumova, A. Kalinko, J.W.L. Wong, S. Alvarez Gutierrez, J. Meng, M. Liang, M. Abdellah, H. Geng, W. Lin, K. Kubicek, M. Biednov, F. Lima, A. Galler, P. Zalden, S. Checchia, P.-A. Mante, J. Zimara, D. Schwarzer, S. Demeshko, V. Murzin, D. Gosztola, M. Jarenmark, J. Zhang, M. Bauer, M.L. Lawson Daku, D. Khakhulin, W. Gawelda, C. Bressler, F. Meyer, K. Zheng, S.E. Canton, The Journal of Chemical Physics 152 (2020).
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2019 | Journal Article | LibreCat-ID: 21944
Coarse-graining molecular systems by spectral matching
F. Nüske, L. Boninsegna, C. Clementi, The Journal of Chemical Physics (2019).
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2019 | Journal Article | LibreCat-ID: 16955
Evaporation sampled by stationary molecular dynamics simulation
M. Heinen, J. Vrabec, The Journal of Chemical Physics (2019).
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2018 | Journal Article | LibreCat-ID: 21942
Sparse learning of stochastic dynamical equations
L. Boninsegna, F. Nüske, C. Clementi, The Journal of Chemical Physics (2018).
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2018 | Journal Article | LibreCat-ID: 21943
Quantitative comparison of adaptive sampling methods for protein dynamics
E. Hruska, J.R. Abella, F. Nüske, L.E. Kavraki, C. Clementi, The Journal of Chemical Physics (2018).
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2018 | Journal Article | LibreCat-ID: 41834 LibreCat | DOI
 

2018 | Journal Article | LibreCat-ID: 41832
Polyacrylates in the presence of an extraordinary monovalent cation—Solution behavior and metal nanoparticle formation
A. Urbanski, M. Hansch, C.G. Lopez, R. Schweins, Y. Hertle, T. Hellweg, F. Polzer, K. Huber, The Journal of Chemical Physics 149 (2018).
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2018 | Journal Article | LibreCat-ID: 41833
Reaction enthalpy from the binding of multivalent cations to anionic polyelectrolytes in dilute solutions
M. Hansch, H.P. Kaub, S. Deck, N. Carl, K. Huber, The Journal of Chemical Physics 148 (2018).
LibreCat | DOI
 

2017 | Journal Article | LibreCat-ID: 21938
Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias
F. Nüske, H. Wu, J.-H. Prinz, C. Wehmeyer, C. Clementi, F. Noé, The Journal of Chemical Physics (2017).
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2017 | Journal Article | LibreCat-ID: 21939
Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations
H. Wu, F. Nüske, F. Paul, S. Klus, P. Koltai, F. Noé, The Journal of Chemical Physics (2017).
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2016 | Journal Article | LibreCat-ID: 21937
Variational tensor approach for approximating the rare-event kinetics of macromolecular systems
F. Nüske, R. Schneider, F. Vitalini, F. Noé, The Journal of Chemical Physics (2016).
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2014 | Journal Article | LibreCat-ID: 10035
Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model
Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
LibreCat | DOI
 

2002 | Journal Article | LibreCat-ID: 35362
Evaluation of the viscoelastic properties of a nematic dimer by cone-and-plate rheo-nuclear magnetic resonance spectroscopy and comparison with Leslie–Ericksen theory
M. Lukaschek, G. Kothe, C. Schmidt, A.E. Gomes, A. Polimeno, The Journal of Chemical Physics 117 (2002) 4550–4556.
LibreCat | DOI
 

2002 | Journal Article | LibreCat-ID: 39783
Scanning near-field optical microscopy of cholesteric liquid crystals
T. Huser, T. Lacoste, H. Heinzelmann, H.-S. Kitzerow, The Journal of Chemical Physics 108 (2002) 7876–7880.
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1999 | Journal Article | LibreCat-ID: 35367
Determination of orientational distributions from 2H NMR data by a regularization method
J. Winterhalter, D. Maier, D.A. Grabowski, J. Honerkamp, S. Müller, C. Schmidt, The Journal of Chemical Physics 110 (1999) 4035–4046.
LibreCat | DOI
 

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