2024 - Publications
A second-order structure-preserving discretization for the Cahn-Hilliard/Allen-Cahn system with cross-kinetic couplin
Aaron Brunk, Herbert Egger, Oliver Habrich
Appl. Numerical Mathematics 206, 12-28 (2024)
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Machine-learning-based detection of spin structures
Isaac Labrie-Boulay, Thomas B. Winkler, Daniel Franzen, Alena Romanova, Hans Fangohr, Mathias Kläui
Phys. Rev. Applied 21, 014014 (2024)
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Self-assembly of model three- and four-patch colloidal particles in two dimensions
Ali Gharibi, Hossein Eslami, Florian Müller-Plathe
J. Chem. Theory Comp. 20, 6858-6869 (2024)
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Metadynamics Simulations of Three-Dimensional Nanocrystals Self-Assembled from Triblock Janus Nanoparticles: Implications for Light Filtering
Hossein Eslami, Florian Müller-Plathe
ACS Appl. Nano Materials 7, 18045-18055 (2024)
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Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculation
Tereza Uhlirova, Davide Cianchino, Tommaso Nottoli, Filippo Lipparini, Jürgen Gauss
J. Phys. Chem. A 128, 8292-8303 (2024)
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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)
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Effect of simple shear on knotted polymer coils and globules
Andrey Milchev, Maurice P. Schmitt, Peter Virnau
J. Chem. Phys. 161, 224905 (2024)
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Polynomial approximation of symmetric functions
Markus Bachmayr, Genevieve Dusson, Christoph Ortner, Jack Thomas
Mathematics of Computation 93, 811-839 (2024)
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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 Comp. 20, 787-798 (2024)
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Dependencies between effective parameters in coarse-grained models for phase separation of DNA-based fluids
Soumen De Karmakar, Thomas Speck
J. Chem. Phys. 161, 234907 (2024)
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Relaxation Dynamics of Entangled Linear Polymer Melts via Molecular Dynamics Simulation
Alireza Behbahani, Friederike Schmid
Macromolecules 58, 767-786 (2024)
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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)
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Force renormalization for probes immersed in an active bath
Jeanine Shea, Gerhard Jung, Friederike Schmid
Soft matter 20, 1767-1785 (2024)
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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)
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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)
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Adaptive resolution force probe simulations: Coarse graining in the
Marco Oestereich, Jürgen Gauss, Gregor Diezemann
J. Chem. Phys. 161, 154903 (2024)
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Self-Assembly Pathways of Triblock Janus Particles into 3D Open Lattices
Hossein Eslami, Florian Müller-Plathe
Small 20, 2306337(2024)
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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)
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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)
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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)
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Stochastic modeling of stationary scalar Gaussian processes in continuous time from autocorrelation data
Hanke, M.
Adv Comput Math 50, 60 (2024)
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Transferable local density-dependent friction in tert-butanol/water mixtures
Mathes, M., Klippenstein, V., van der Vegt, N.
J. Chem. Phys. 160, 184504 (2024)
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Differential Capacitance of Ionic Liquid Confined between Metallic Interfaces
Samuel Ntim, Marialore Sulpizi
J. Phys. Chem. B 128, 1936-1942 (2024)
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A space-time adaptive low-rank method for high-dimensional parabolic partial differential equation
Markus Bachmayr, Manfred Faldum
J. Complexity 82, 101839 (2024)
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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)
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Phase coexistence in Hamiltonian hybrid particle-field theory using a multi-Gaussian approach
Samirah Sen, Henrique Musseli Cezar, Morgen Ledum, Xinmeng Li, Michele Cascella
J. Phys. Chem. B 128, 11739-11747 (2024)
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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)
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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
J. Chem. Phys. 161, 144904 (2024)
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Efficient approximate screening techniques for integrals over London atomic orbital
Simon Blaschke, Stella Stopkowicz, Ansgar Pausch
J. Chem. Phys. 161, 024117 (2024)
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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
J. Chem. Phys. 160, 204115 (2024)
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Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics
Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum, Michele Cascela
J. Chem. Inform. Modelling 64, 5510-5520 (2024)
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Ionizable Cationic Lipids and Helper Lipids Synergistically Contribute to RNA Packing and Protection in Lipid-Based Nanomaterials
David Noel Zimmer, Friederike Schmid, Giovanni Settanni
J. Phys. Chem. B 128, 10165-10177 (2024)
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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)
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Interactions of adsorbing cosolutes with hydrophobic hydration shells
Saminath Bharadwaj, Madhusmita Tripathy, Nico F. A. van der Vegt
J. Chem. Phys. 160, 164902 (2024)
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Strong stretching theory of polydisperse curved polymer brushes
Marios Giannakou, Oleg V. Borisov, Friederike Schmid
J. Chem. Phys. 161, 014903 (2024)
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Skyrmion flow in periodically modulated channels
Klaus Raab, Maurice Schmitt, Maarten A. Brems, Jan Rothörl, Fabian Kammerbauer, Sachin Krishnia, Mathias Kläui, Peter Virnau
Phys. Rev. E 110, L042601 (2024)
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Structure-Preserving Approximation of the Cahn-Hilliard-Biot System
Aaron Brunk, Marvin Fritz
Numerical methods for partial differential equations 41, 323159 (2024)
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