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11 Publications


2020 | Journal Article | LibreCat-ID: 16956
Bulk viscosity of liquid noble gases
R.S. Chatwell, J. Vrabec, The Journal of Chemical Physics (2020).
LibreCat | DOI
 

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).
LibreCat | DOI
 

2020 | Journal Article | LibreCat-ID: 17386
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical Physics 152 (2020) 194103.
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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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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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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).
LibreCat | DOI
 

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).
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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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
 

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