2024 - Publications
Estimatable variation neural networks and their application to scalar hyperbolic conservation laws
Mária Lukáčová-Medvid'ová, Simon Schneider
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2409.08909
A second-order structure-preserving discretization for the Cahn-Hilliard/Allen-Cahn system with cross-kinetic couplin
Aaron Brunk, Herbert Egger, Oliver Habrich
Applied Numerical Mathematics 206, 12-28 (2024)
Link: https://doi.org/10.1016/j.apnum.2024.07.016
Machine-learning-based detection of spin structures
Isaac Labrie-Boulay, Thomas B. Winkler, Daniel Franzen, Alena Romanova, Hans Fangohr, Mathias Kläui
Physical Review Applied 21, 014014 (2024)
Link: https://doi.org/10.1103/PhysRevApplied.21.014014
Self-assembly of model three- and four-patch colloidal particles in two dimensions
Ali Gharibi, Hossein Eslami, Florian Müller-Plathe
J. Chem. Theory Comput. 20, 6858-6869 (2024)
Link: https://doi.org/10.1021/acs.jctc.4c00540
Metadynamics Simulations of Three-Dimensional Nanocrystals Self-Assembled from Triblock Janus Nanoparticles: Implications for Light Filtering
Hossein Eslami, Florian Müller-Plathe
ACS Applied Nano Materials 7, 18045-18055 (2024)
Link: https://doi.org/10.1021/acsanm.4c03858
Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculation
Tereza Uhlírová, Davide Cianchino, Tommaso Nottoli, Filippo Lipparini, Jürgen Gauss
The Journal of Physical Chemistry A 128, 8292-8303 (2024)
Link: https://doi.org/10.1021/acs.jpca.4c04353
Maxima of a random model of the Riemann zeta function over intervals of varying length
Louis-Pierre Arguin, Guillaume Dubach, Lisa Hartung
Annales de L'Institut Henri Poincaré - Probabilités et statistiques 60, 588-611 (2024)
Link: https://doi.org/10.1214/22-AIHP1323
Effect of simple shear on knotted polymer coils and globules
Andrey Milchev, Maurice P. Schmitt, Peter Virnau
The Journal of Chemical Physics 161, 224905 (2024)
Link: https://doi.org/10.1063/5.0236904
Polynomial approximation of symmetric functions
Markus Bachmayr, Genevieve Dusson, Christoph Ortner, Jack Thomas
Mathematics of Computation 93, 811-839 (2024)
Link: https://doi.org/10.1090/mcom/3868
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz, Jürgen Gauss, Lan Cheng
J. Chem. Theory Comput. 20, 787-798 (2024)
Link: https://doi.org/10.1021/acs.jctc.3c01236
Dependencies between effective parameters in coarse-grained models for phase separation of DNA-based fluids
Soumen De Karmakar, Thomas Speck
The Journal of Chemical Physics 161, 234907 (2024)
Link: https://doi.org/10.1063/5.0232651
Relaxation Dynamics of Entangled Linear Polymer Melts via Molecular Dynamics Simulation
Alireza Behbahani, Friederike Schmid
Macromolecules 58, 767-786 (2024)
Link: https://doi.org/10.1021/acs.macromol.4c02168
How boundary interactions dominate emergent driving of inertial passive probes in active matter
Jeanine Shea, Gerhard Jung, Friederike Schmid
J. Phys. A 57,, 235006 (2024)
Link: https://doi.org/10.1088/1751-8121/ad4ad7
Force renormalization for probes immersed in an active bath
Jeanine Shea, Gerhard Jung, Friederike Schmid
Soft matter 20, 1767-1785 (2024)
Link: https://doi.org/10.1039/d3sm01387a
Collective Hall current in chiral active fluids: Coupling of phase and mass transport through traveling bands
Frank Siebers, Robin Bebon, Ashreya Jayaram, Thomas Speck
PNAS 121, e2320256121 (2024)
Link: https://doi.org/10.1073/pnas.2320256121
Gesture recognition with Brownian reservoir computing using geometrically confined skyrmion dynamics
G. Beneke, T.B. Winkler, K. Raab, M.A. Brems, F. Kammerbauer, P. Gerhards, K. Knobloch, S. Krishnia, J.H. Mentink, M. Kläui
Nature Communications 15, 8103 (2024)
Link: https://doi.org/10.1038/s41467-024-52345-y
Adaptive resolution force probe simulations: Coarse graining in the ideal gas approximation
Marco Oestereich, Jürgen Gauss, Gregor Diezemann
The Journal of Chemical Physics 161, 154903 (2024)
Link: https://doi.org/10.1063/5.0228198
Self-Assembly Pathways of Triblock Janus Particles into 3D Open Lattices
Hossein Eslami, Florian Müller-Plathe
Small 20, 2306337(2024)
Link: https://doi.org/10.1002/smll.202306337
An implicit-explicit solver for a two-fluid single-temperature model
Lukáčová-Medvid'ová, M., Peshkov, I., and Thomann, A.
Journal of Computational Physics, 498, 112696, (2024)
Link: https://doi.org/10.1016/j.jcp.2023.112696
New High-Order Numerical Methods for Hyperbolic Systems of Nonlinear PDEs with Uncertainties
Chertock, A., Herty, M., Iskhakov, A. S., Janajra, S., Kurganov, A., and Lukáčová-Medvid’ová, M.
Communications on Applied Mathematics and Computation, 1-34, (2024)
Link: https://doi.org/10.1007/s42967-024-00392-z
Convergence of Numerical Methods for the Navier–Stokes–Fourier System Driven by Uncertain Initial/Boundary Data
Feireisl, E., Lukáčová-Medvid’ová, M., She, B., and Yuan, Y.
Foundations of Computational Mathematics, 1-53, (2024)
Link: https://doi.org/10.1007/s10208-024-09666-7
Stochastic modeling of stationary scalar Gaussian processes in continuous time from autocorrelation data
Hanke, M.
Adv Comput Math 50, 60 (2024)
Link: https://doi.org/10.1007/s10444-024-10150-7
Transferable local density-dependent friction in tert-butanol/water mixtures
Mathes, M., Klippenstein, V., van der Vegt, N.
The Journal of Chemical Physics 160, 184504 (2024)
Link: https://doi.org/10.1063/5.0205020
Differential Capacitance of Ionic Liquid Confined between Metallic Interfaces
Samuel Ntim, Marialore Sulpizi
The Journal of Physical Chemistry B 128, 1936-1942 (2024)
Link: https://doi.org/10.1021/acs.jpcb.3c08042
A space-time adaptive low-rank method for high-dimensional parabolic partial differential equation
Markus Bachmayr, Manfred Faldum
J. Complexity 82, 101839 (2024)
Link: https://doi.org/10.1016/j.jco.2024.101839
On existence, uniqueness and stability of solutions to Cahn-Hilliard/Allen-Cahn systems with cross-kinetic coupling
A. Brunk, H. Egger, T.D. Oyedeji, Y.Yan, B.-X. Yu
Nonlinear Analysis 77, 104051 (2024)
Link: https://doi.org/10.1016/j.nonrwa.2023.104051
Phase coexistence in Hamiltonian hybrid particle-field theory using a multi-Gaussian approach
Samirah Sen, Henrique Musseli Cezar, Morgen Ledum, Xinmeng Li, Michele Cascella
The Journal of Physical Chemistry B 128, 11739-11747 (2024)
Link: https://doi.org/10.1021/acs.jpcb.4c05525
Finite-field Cholesky decomposed coupled-cluster techniques (ff-CD-CC): theory and application to pressure broadening of Mg by a He atmosphere and a strong magnetic field
Simon Blaschke, Marios-Petros Kitsaras, Stella Stopkowicz
Phys. Chem. Chem. Phys. 26, 28828-28848 (2024)
Link: https://doi.org/10.1039/d4cp03103b
Topological comparison of flexible and semiflexible chains in polymer
melts with θ-chains
Maurice P. Schmitt, Sarah Wettermann, Dostas Ch. Daoulas, Hendrik Meyer, Peter Virnau
The Journal of Chemical Physics 161, 144904 (2024)
Link: https://doi.org/10.1063/5.0228826
Efficient approximate screening techniques for integrals over London atomic orbital
Simon Blaschke, Stella Stopkowicz, Ansgar Pausch
The Journal of Chemical Physics 161, 024117 (2024)
Link: https://doi.org/10.1063/5.0217246
A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations
Viktor Klippenstein, Niklas Wolf, Nico F.A. van der Vegt
The Journal of Chemical Physics 160, 204115 (2024)
Link: https://doi.org/10.1063/5.0203832
Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics
Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum, Michele Cascella
J. Chem. Inform. Modelling 64, 5510-5520 (2024)
Link: https://doi.org/10.1021/acs.jcim.4c00564
Ionizable Cationic Lipids and Helper Lipids Synergistically Contribute to RNA Packing and Protection in Lipid-Based Nanomaterials
David Noel Zimmer, Friederike Schmid, Giovanni Settanni
The Journal of Physical Chemistry B 128, 10165-10177 (2024)
Link: https://doi.org/10.1021/acs.jpcb.4c05057
Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators
Dimitrios-Ilias Balourdas, Anja M. Markl, Andreas Krämer, Giovanni Settanni, Andreas C. Jörger
Cell Death and Disease 15, 408 (2024)
Link: https://doi.org/10.1038/s41419-024-06739-x
Interactions of adsorbing cosolutes with hydrophobic hydration shells
Saminath Bharadwaj, Madhusmita Tripathy, Nico F. A. van der Vegt
The Journal of Chemical Physics 160, 164902 (2024)
Link: https://doi.org/10.1063/5.0207075
Predicting molecular ordering in deposited molecular films
C. Scherer, N. Kinaret, K.-H. Lin, M. N. Qiasrani, F. Post, F. May, D. Andrienko
Adv. Energy Mater. 14, 2403124 (2024)
Link: https://doi.org/10.1002/aenm.202403124
Strong stretching theory of polydisperse curved polymer brushes
Marios Giannakou, Oleg V. Borisov, Friederike Schmid
The Journal of Chemical Physics 161, 014903 (2024)
Link: https://doi.org/10.1063/5.0213524
Skyrmion flow in periodically modulated channels
Klaus Raab, Maurice Schmitt, Maarten A. Brems, Jan Rothörl, Fabian Kammerbauer, Sachin Krishnia, Mathias Kläui, Peter Virnau
Physical Review E 110, L042601 (2024)
Link: https://doi.org/10.1103/PhysRevE.110.L042601
Structure-Preserving Approximation of the Cahn-Hilliard-Biot System
Aaron Brunk, Marvin Fritz
Numerical methods for partial differential equations 41, 323159 (2024)
Link: https://doi.org/10.1002/num.23159