2020 - Publications
Skyrmion Lattice Phases in Thin Film Multilayer
Jakub Zázvorka, Florian Dittrich, Yuqing Ge, Nico Kerber, Klaus Raab, Thomas Winkler, Kai Litzius, Martin Veis, Peter Virnau, Mathias Kläui
Advanced Functional Materials 30 (46), 2004037 (2020)
Link: https://doi.org/10.1002/adfm.202004037
Convergence of finite volume schemes for the Euler equations via dissipative measure--valued solutions
E. Feireisl, M. Lukáčová-Medvid’ová, H. Mizerová
Foundations of Computational Mathematics 20, 923-966 (2020)
Link: https://doi.org/10.1007/s10208-019-09433-z
A finite volume scheme for the Euler system inspired by the two velocities approach
E. Feireisl, M. Lukáčová-Medvid'ová, H. Mizerova
Numerical Mathematics 144 (89-132), (2020)
Link: https://doi.org/10.1007/s00211-019-01078-y
K-convergence of finite volume solutions of the Euler equations
Mária Lukáčová-Medvid'ová
Finite volues for complex applications IX, 323, 25-37 (2020)
Link: https://doi.org/10.1007/978-3-030-43651-3\_2
K-convergence as a new tool in numerical analysis
E.Feireisl, M. Lukáčová-Medvid'ová, H. Mizerova
IMA Journal of Numerical Analysis 40, 2227–2255 (2020)
Link: https://doi.org/10.1093/imanum/drz045
On the convergence of a finite volume method for the Navier–Stokes–Fourier system
E.Feireisl, M. Lukáčová-Medvid'ová, H. Mizerova, B. She
IMA Journal of Numerical Analysis, (2020)
Link: https://doi.org/10.1093/imanum/draa060
Compression-induced anti-nematic order in glassy and semicrystalline polymers
Sara Jabbari-Farouji, Damien Vandembroucq
Soft Matter 16 (1), 102-106 (2020)
Link: https://doi.org/10.1039/c9sm01848d
Emergent pattern formation of active magnetic suspensions in an external field
Fabian R Koessel, Sara Jabbari-Farouji
New Journal of Physics 22 (10), 103007 (2020)
Link: https://doi.org/10.1088/1367-2630/abb64d
Quorum-sensing active particles with discontinuous motility
Andreas Fischer, Friederike Schmid, Thomas Speck
Physical Review E101 (1), 012601 (2020)
Link: https://doi.org/10.1103/PhysRevE.101.012601
From scalar to polar active matter: Connecting simulations with mean-field theory
Ashreya Jayaram, Andreas Fischer, Thomas Speck
Physical Review E 101 (2), (2020)
Link: https://doi.org/10.1103/PhysRevE.101.022602
Statistical theory of helical turbulence
B. Deußen, D. Dierkes, and M. Oberlack
Physics of Fluids 32 (6), 065109 (2020)
Link: https://doi.org/10.1063/5.0010874
How Alcoholic Disinfectants Affect Coronavirus Model Membranes: Membrane Fluidity, Permeability, and Disintegration
Hossein Eslami, Shubhadip Das, Tianhang Zhou, Florian Müller-Plathe
The Journal of Physical Chemistry B 124, 10374-10385 (2020)
Link: https://doi.org/10.1021/acs.jpcb.0c08296
Hamiltonian and alias-free hybrid particle-field molecular dynamic
Sigbjørb Løland Bore, Michele Cascella
The Journal of Chemical Physics 152, 094106 (2020)
Link: https://doi.org/10.1063/5.0020733
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method
Madhusmita Tripathy, Swaminath Bharadwaj, Shadrack B. Jabes, Nico F. A. van der Vegt
Nanomaterials 10 (8), 1460 (2020)
Link: https://doi.org/10.3390/nano10081460
Role of image charges in ionic liquid confined between metallic interfaces
Samuel Ntim, Marialore Sulpizi
Physical Chemistry Chemical Physics 22 (19), 10786-10791 (2020)
Link: https://doi.org/10.1039/d0cp00409j
Structure and Dynamics of Solid/Liquid Interfaces
Marie‐Pierre Gaigeot Marialore Sulpizi
Surface and Interface Science: Volume 7: Liquid and Biological Interfaces Volume 7 (Chapter 50), 143-193 (2020)
Link: https://doi.org/10.1002/9783527680597.ch50
Surface Charges at the CaF 2 /Water Interface Allow Very Fast Intermolecular Vibrational‐Energy Transfer
Dominika Lesnicki, Zhen Zhang, Mischa Bonn, Marialore Sulpizi, Ellen H. G. Backus
Angewandte Chemie International Edition 59 (31), 13116-13121 (2020)
Link: https://doi.org/10.1002/anie.202004686
Oberflächenladungen an der CaF 2 ‐Wasser‐Grenzfläche erlauben eine sehr schnelle intermolekulare Übertragung von Schwingungsenergie
Dominika Lesnicki, Zhen Zhang, Mischa Bonn, Marialore Sulpizi, Ellen H. G. Backus
Angewandte Chemie 132 (31), 13217-13222 (2020)
Link: https://doi.org/10.1002/ange.202004686
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics
Joseph F. Rudzinski and Tristan Bereau
The Journal of Chemical Physics 153, 214110 (2020)
Link: https://doi.org/10.1063/5.0031249
Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models
M. K. Meinel, F. Müller-Plathe
Journal of Chemical Theory and Computation 16, 1411 (2020)
Link: https://doi.org/10.1021/acs.jctc.9b00943
Application of the 2PT model to understanding entropy change in molecular coarse-graining
Marvin P. Bernhardt, Marco Dallavalle, Nico F. A. Van der Vegt
Soft Materials 18 (2-3), 274-289 (2020)
Link: https://doi.org/10.1080/1539445X.2020.1737118
Free Energies of the Disassembly of Viral Capsids from a Multiscale Molecular Simulation Approach
Matias Martinez, Christopher D. Cooper, Adolfo B. Poma, Horacio V. Guzman
J. Chem. Inf. Modeling 60, 974-981 (2020)
Link: https://doi.org/10.1021/acs.jcim.9b00883
A generalized Newton iteration for computing the solution of the inverse Henderson problem
Fabrice Delbary, Martin Hanke, Dmitry Ivanizki
Inverse Problems in Science and Engineering, 1-25 (2020)
Link: https://doi.org/10.1080/17415977.2019.1710504
Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles
Ken Schäfer, Hima Bindu Kolli, Mikkel Killingmoe Christensen, Sigbjørn Løland Bore, Gregor Diezemann, Jürgen Gauss, Giuseppe Milano, Reidar Lund, Michele Cascella
Angewandte Chemie International Edition 59 (42), 18591-18598 (2020)
Link: https://doi.org/10.1002/anie.202004522
Force-dependent folding pathways in mechanically interlocked calixarene dimers via atomistic force quench simulations
Ken Schäfer, Gregor Diezemann
Molecular Physics 118 (19-20), e1743886 (2020)
Link: https://doi.org/10.1080/00268976.2020.1743886
Adaptive Resolution Molecular Dynamics Technique
M. Praprotnik, R. Cortes-Huerto, R. Potestio, L. Delle Site
Handbook of Materials Modeling, Pages 1443-1457, Springer International Publishing (2020)
Link: https://doi.org/10.1007/978-3-319-44677-6_89
Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water–Ethanol and Water–Urea Mixtures?
Yani Zhao, Manjesh K. Singh, Kurt Kremer, Robinson Cortes-Huerto, Debashish Mukherji
Macromolecules 53 (6), 2101-2110 (2020)
Link: https://doi.org/10.1021/acs.macromol.9b02123
Investigating the Conformational Ensembles of Intrinsically Disordered Proteins with a Simple Physics-Based Model
Yani Zhao, Robinson Cortes-Huerto, Kurt Kremer, Joseph F. Rudzinski
The Journal of Physical Chemistry B124 (20),4097-4113 (2020)
Link: https://doi.org/10.1021/acs.jpcb.0c01949
Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
Maziar Heidari, Kurt Kremer, Ramin Golestanian, Raffaello Potestio, Robinson Cortes-Huerto
The Journal of Chemical Physics 152 (19), 194104 (2020)
Link: https://doi.org/10.1063/1.5143268
Automated determination of hybrid particle-field parameters by machine learning
Morten Ledum, Sigbjørn Løland Bore, Michele Cascella
Molecular Physics 118 (19-20), e1785571 (2020)
Link: https://doi.org/10.1080/00268976.2020.1785571
Hybrid particle-field molecular dynamics under constant pressure
Sigbjørn Løland Bore, Hima Bindu Kolli, Antonio De Nicola, Maksym Byshkin, Toshihiro Kawakatsu, Giuseppe Milano, Michele Cascella
The Journal of Chemical Physics 152, 184908 (2020)
Link: https://doi.org/10.1063/5.0007445
The Grignard Reaction – Unraveling a Chemical Puzzle
Raphael Mathias Peltzer, Jürgen Gauss, Odile Eisenstein, Michele Cascella
Journal of the American Chemical Society 142 (6), 2984-2994 (2020)
Link: https://doi.org/10.1021/jacs.9b11829
A minimal Gō-model for rebuilding whole genome structures from haploid single-cell Hi-C data
S. Wettermann, M. Brems, J.T. Siebert, G.T. Vu, T.J. Stevens, P. Virnau
Computational Materials Science 173, 109178 (2020)
Link: https://doi.org/10.1016/j.commatsci.2019.109178
Can Soft Models Describe Polymer Knots?
Jianrui Zhang, Hendrik Meyer, Peter Virnau, Kostas Ch. Daoulas
Macromolecules 53 (23), 10475-10486 (2020)
Link: https://doi.org/10.1021/acs.macromol.0c02079
Adversarial reverse mapping of equilibrated condensed-phase molecular structures
Marc Stieffenhofer, Michael Wand, Tristan Bereau
Machine Learning: Science and Technology 1, 045014 (2020)
Link: https://doi.org/10.1088/2632-2153/abb6d4
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
Christoph Scherer, René Scheid, Denis Andrienko, Tristan Bereau
Journal of Chemical Theory and Computation 16 (5), 3194-3204 (2020)
Link: https://doi.org/10.1021/acs.jctc.9b01256
Defects and defect engineering in Soft Matter
Amir Jangizehi, Friederike Schmid, Pol Besenius, Kurt Kremer, Sebastian Seiffert
Soft Matter 16 (48), 10809-10859 (2020)
Link: https://doi.org/10.1039/d0sm01371d
Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts
Friederike Schmid, Bing Li
Polymers 12 (10), 2205 (2020)
Link: https://doi.org/10.3390/polym12102205
Bottom-up Construction of Dynamic Density Functional Theories for Inhomogeneous Polymer Systems from Microscopic Simulations
Sriteja Mantha, Shuanhu Qi, Friederike Schmid
Macromolecules 53 (9), 3409-3423 (2020)
Link: https://doi.org/10.1021/acs.macromol.0c00130
Using Copolymers to Design Tunable Stimuli-Reponsive Brushes
Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Friederike Schmid
Macromolecules 53 (13), 5326-5336 (2020)
Link: https://doi.org/10.1021/acs.macromol.0c00674
On the Energy Stable Approximation of Hamiltonian and Gradient Systems
Herbert Egger, Oliver Habrich, Vsevolod Shashkov
Computational Methods in Applied Mathematics 21 (2), 335-349 (2020)
Link: https://doi.org/10.1515/cmam-2020-0025/html
On a Second-Order Multipoint Flux Mixed Finite Element Methods on Hybrid Meshes
Herbert Egger, Bogdan Radu
SIAM Journal on Numerical Analysis 58 (3), 1822-1844 (2020)
Link: https://doi.org/10.1137/19M1236862
Chemotaxis on networks: Analysis and numerical approximation
Herbert Egger, Lukas Schöbel-Kröhn
ESAIM: Mathematical Modelling and Numerical Analysis 54 (4), 1339-1372 (2020)
Link: https://doi.org/10.1051/m2an/2019069
Structure Preserving Discretization of Allen–Cahn Type Problems Modeling the Motion of Phase Boundaries
Anke Böttcher, Herbert Egger
Vietnam Journal of Mathematics 48 (4), 847-863 (2020)
Link: https://doi.org/10.1007/s10013-020-00428-w
A mass-lumped mixed finite element method for acoustic wave propagation
Herbert Egger, Bogdan Radu
Numerische Mathematik 145 (2), 239-269 (2020)
Link: https://doi.org/10.1007/978-3-030-44101-2\_2
On the transport limit of singularly perturbed convection–diffusion problems on networks
Herbert Egger, Nora Philippi
Mathematical Methods in the Applied Sciences 44 (6), 5005-5020 (2020)
Link: https://doi.org/10.1002/mma.7084
Semiautomatic construction of lattice Boltzmann models
Dominic Spiller, Burkhard Dünweg
Physical Review E101 (4), (2020)
Link: https://doi.org/10.1103/PhysRevE.101.043310