2015 - Publications
Analysis and numerical solution of the Peterlin viscoelastic model (PhD Thesis)
Mizerova Hana
Johannes Gutenberg-Universität (2015)
Link: https://doi.org/10.25358/openscience-3633
Analysis of the ECMWF Storage Landscape
Matthias Grawinkel, Lars Nagel, Markus Mäsker, Federico Padua, André Brinkmann, Lennart Sorth
Proceedings of the 13th USENIX Conference on File and Storage Technologies {FAST} 2015, Santa Clara, CA, USA,Pages15 - 27, Usenix (2015)
Link: https://www.usenix.org/conference/fast15/technical-sessions/presentation/grawinkel
The Internal Dynamics of Fibrinogen and Its Implications for Coagulation and Adsorption
Stephan Köhler, Friederike Schmid, Giovanni Settanni
PLOS Comput. Biology 11, e1004346 (2015)
Link: https://doi.org/10.1371/journal.pcbi.1004346
The role of shear in crystallization kinetics: From suppression to enhancement
David Richard, Thomas Speck
Sci. Rep. 5, 14610 (2015)
Link: https://doi.org/10.1038/srep14610
Solvent Determines Nature of Effective Interactions between Nanoparticles in Polymer Brushes},
Zengju Lian, Shuanhu Qi, Jiajia Zhou, Friederike Schmid
The Journal of Physical Chemistry B 119, 4099-4108 (2015)
Link: https://doi.org/10.1021/jp511911g
Flows and mixing in channels with misaligned superhydrophobic walls
Tatiana V. Nizkaya, Evgeny S. Asmolov, Jiajia Zhou, Friederike Schmid, Olga I. Vinogradova
Physical Review E91 (3), (2015)
Link: https://doi.org/10.1103/PhysRevE.91.033020
Computer simulations of single particles in external electric field
Jiajia Zhou, Friederike Schmid
Soft matter 11, 6728-6739 (2015)
Link: https://doi.org/10.1039/c5sm01485a
Molecular Mechanism of Water Evaporation
Yuki Nagata, Kota Usui, Mischa Bonn
Physical Review Letters. 115 (23), 236102 (2015)
Link: https://doi.org/10.1103/PhysRevLett.115.236102
The surface roughness, but not the water molecular orientation varies with temperature at the water–air interface
Yuki Nagata, Taisuke Hasegawa, Ellen H. G. Backus, Kota Usui, Seiji Yoshimune, Tatsuhiko Ohto, Mischa Bonn
Physical Chemistry Chemical Physics 17 (36), 23559-23564 (2015)
Link: https://doi.org/10.1039/c5cp04022a
Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations
Yuki Nagata, Seiji Yoshimune, Cho-Shuen Hsieh, Johannes Hunger, Mischa Bonn
Physical Review X5 (2), 021002 (2015)
Link: https://doi.org/10.1103/PhysRevX.5.021002
Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function
Tatsuhiko Ohto, Kota Usui, Taisuke Hasegawa, Mischa Bonn, Yuki Nagata
The Journal of Chemical Physics 143 (12),124702 (2015)
Link: https://doi.org/10.1063/1.4931106
Ab Initio Liquid Water Dynamics in Aqueous 10.1063/5.0264104TMAO Solution
Kota Usui, Johannes Hunger, Marialore Sulpizi, Tatsuhiko Ohto, Mischa Bonn, and Yuki Nagata
The Journal of Physical Chemistry B 119 (33), 10597–10606 (2015)
Link: https://doi.org/10.1021/acs.jpcb.5b02579
Lipid Carbonyl Groups Terminate the Hydrogen Bond Network of Membrane-Bound Water
Tatsuhiko Ohto, Ellen H. G. Backus, Cho-Shuen Hsieh, Marialore Sulpizi, Mischa Bonn, and Yuki Nagata
Journal of Physical Chemistry Letters. 6 (22), 4499–4503 (2015)
Link: https://doi.org/10.1021/acs.jpclett.5b02141
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method
Vikram Reddy Ardham, Gregor Deichmann, Nico F. A. van der Vegt, Frédéric Leroy
The Journal of Chemical Physics 143 (24), 243135 (2015)
Link: https://doi.org/10.1063/1.4936253
Parametrizing Nonbonded Interactions from Wetting Experiments via the Work of Adhesion: Example of Water on Graphene Surfaces
Frédéric Leroy, Shengyuan Liu, Jianguo Zhang
The Journal of Physical Chemistry C119 (51), 28470-28481 (2015)
Link: https://doi.org/10.1021/acs.jpcc.5b10267
A molecular dynamics simulations study on the relations between dynamical heterogeneity, structural relaxation, and self-diffusion in viscous liquids
Patrick Henritzi, André Bormuth, Felix Klameth, Michael Vogel
The Journal of Chemical Physics 143 (16), 164502 (2015)
Link: https://doi.org/10.1063/1.4933208
Cycle representatives for the coarse-graining of systems driven into a non-equilibrium steady state
Fabian Knoch, Thomas Speck
New Journal of Physics 17 (11), 115004 (2015)
Link: https://doi.org/10.1088/1367-2630/17/11/115004
Mechanism of Polymer Collapse in Miscible Good Solvents
Francisco Rodríguez-Ropero, Timir Hajari, Nico F. A. van der Vegt
The Journal of Physical Chemistry B119 (51), 15780-15788 (2015)
Link: https://doi.org/10.1021/acs.jpcb.5b10684
Mechanical unfolding pathway of a model β-peptide foldamer
Lalita Uribe, Stefan Jaschonek, Jürgen Gauss, Gregor Diezemann
The Journal of Chemical Physics 142 (20), 204901 (2015)
Link: https://doi.org/10.1063/1.4921371
Comparative Study of the Mechanical Unfolding Pathways of α- and β-Peptides
Lalita Uribe, Jürgen Gauss, Gregor Diezemann
The Journal of Physical Chemistry B 119 (26), 8313-8320 (2015)
Link: https://doi.org/10.1021/acs.jpcb.5b04044
Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis, A. C. Fogarty, K. Kremer, R. Potestio
The European Physical Journal Special Topics 224 (12), 2505-2506 (2015)
Link: https://doi.org/10.1140/epjst/e2015-02533-5
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
K. Kreis, A. C. Fogarty, K. Kremer, R. Potestio
The European Physical Journal Special Topics 224 (12), 2289-2304 (2015)
Link: https://doi.org/10.1140/epjst/e2015-02412-1
Stimuli-Responsive Brushes with Active Minority Components: Monte Carlo Study and Analytical Theory
Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Alexey A. Polotsky, Friederike Schmid
Macromolecules 48 (11), 3775-3787 (2015)
Link: https://doi.org/10.1021/acs.macromol.5b00563