2026 - Publications
Temperature-driven turbulence in compressible fluid flows
Eduard Feireisl, Mária Lukáčová-Medvid'ová, Bangwei She, Yuhuan Yuan
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2603.28158
Convergence of a finite volume method to weak solutions for the compressible Navier-Stokes-Fourier system
Eduard Feireisl, Mária Lukáčová-Medvid'ová, Bangwei She, Yuhuan Yuan
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2603.20758
Discretizing Group-Convolutional Neural Networks for 3D Geometry in Feature Space
D. Franzen, J.-P. Filling, M. Wand
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2606.09647
Ab initio parametrization of distributed polarizable force fields
F. Post, J.-P. Filling, T. Maitra, F. May, M. Wand, D. Andrienko
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2606.09647
Polymer knots in thin films: Thickness dependence, local effects, and stiffness
M.P. Schmitt, H. Meyer, Peter Virnau
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2605.02644
Markov State Model for the forced unfolding of a small Peptide
M. Oestereich, J. Gauss, G. Diezemann
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2605.15805
From single-chain dynamics to structure formation: Dynamic self-consistent field theory and molecular dynamics of (co)polymer melts across entanglement regimes
A. Foroozani Behbahani, J. Cheraghalizadeh, F. Schmid
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2609.04548
Multi-drawing Pólya urns via labelled random DAGs
C. Mailler, R. Steiner
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2508.20592
Oscillatory approximations and maximum entropy principle for the Euler system of gas dynamics
Eduard Feireisl, Mária Lukáčová-Medvid'ová, Changsheng Yu
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2505.02070
Convergence to the uniform distribution of moderately self-interacting diffusions on compact Riemannian manifolds
S. Holbach, O. Raimond
accepted at Annales de l’Institut Henri Poincaré
Link: https://doi.org/10.48550/arXiv.2307.01538
Learning Effective Hydro-Phoretic Interactions in Active Matter
P. Bera, A.K. Mukhopadhyay, B. Liebchen
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2601.02277
Learning Microstructure in Active Matter
W. Dasgupta, S. Mandal, A.K. Mukhopadhyay, B. Liebchen
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2601.05894
Topological chiral random walker
S. Osat, E. Meyberg, J. Metson, T. Speck
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2602.12020
Organic materials of tomorrow: Horizons of artificial intelligence
Harold Mena, Terence J. Balskovits, Kun-Han Lin, Denis Andrienko
Advanced Materials, Early access (2026)
Link: https://doi.org/10.1002/adma.202523667
Tensor Channel Equivariant Graph Neural Networks for Molecular Polarizability Prediction
J.-P. Filling, D. Franzen, M. Wand
accepted to the 35th International Conference on Artificial Neural Networks (ICANN 2026)
Link: https://doi.org/10.48550/arXiv.2605.16891
Thermodynamics of active matter with internal degrees of freedom
R. Bebon, T. Speck
Commun. Physics 9, 162
Link: https://doi.org/10.1038/s42005-026-02662-z
Automated Decision-Making by Chemical Echolocation in Active Droplets
A.K. Mukhopadhyay, R. Niu, L. Fu, K. Feng, C. Fujta, Q. Zhao, J. Qu, B. Liebchen
Proc. Natl. Acad. Sci. 123, e2526773123 (2026)
Link: https://doi.org/10.1073/pnas.2526773123
Maximal dissipation and well-posedness of the Euler system of gas dynamics
E. Feireisl, A. Jüngel, M. Lukáčová-Medvid'ová
Archive for rational mechanics and analysis 250, 53 (2026)
Link: https://doi.org/10.1007/s00205-026-02205-4
On the fluctuations of the extremal and cluster level sets of branching Brownian motion
Lisa Hartung, Oren Louidor, Tianqi Wu
Probability theory and related fields, early access (2026)
Link: https://doi.org/10.1007/s00440-026-01477-x
Pressure-induced pKa variations influence conformations of pH-sensitive polymers
Ved Mahajan, Varun Mandalaparthy, Nico F.A. van der Vegt
The Journal of Chemical Physics 164, 084907 (2026)
Link: https://doi.org/10.1063/5.0303682
Self-Assembly of Unconventional Triphenylene-Based Frustrated Amphiphile in Solution
H.M. Cezar, G. Berton, T. Lorenzetto, S. Zorzi, C.J.D. Foumthuim, S.M. Szostak, P. Ballester, C. Mondelli, R. Schweins, V. Cristiglio, F. Fabris, R. Lund, A. Scarso, A. Giacometti, M. Cascella
Langmuir 42, 4507-4517 (2026)
Link: https://doi.org/10.1021/acs.langmuir.5c05203
Plasticization as a tool for tuning the dynamics of polymerized ionic liquids: insights from molecular dynamics simulations
Arshid Ahmad, Michael Vogel
Soft Matter 22, 3750-3758 (2026)
Link: https://doi.org/10.1007/d6sm00189k
Determining extended Markov parameterizations for vector-valued generalized Langevin Equations
N. Bockius, M. Braun, K. Hofmann, F. Schmid, M. Hanke
Z. Naturforsch. A 81, 157-171 (2026)
Link: https://doi.org/10.1515/zna-2025-0354
Dynamical scaling of coarse-grained ionic liquid under shear flow
Abbas Gholami, Michael Vogel, Torsten Stuehn, Joseph F. Rudzinski
The Journal of Chemical Physics 164, 184503 (2026)
Link: https://doi.org/10.1063/5.0325186
A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry
Luca Melega, Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
The Journal of Physical Chemistry A 130, 2097-2111 (2026)
Link: https://doi.org/10.1021/acs.jpca.5c08579
Thermoresponsivity and cononsolvency of a minimal polymer model in mixed solvents
Ved Mahajan, Nico F.A. van der Vegt
The Journal of Chemical Physics 164, 124901 (2026)
Link: https://doi.org/10.1063/5.0325441
Molecular Mechanisms behind Nonmonotonic Surface Tensions of Binary Aqueous n-Diol Mixtures
Evangelia Charvati, Pim J. Dekker, Christian Diddens, Detlef Lohse, Florian Müller-Plathe
The Journal of Physical Chemistry B 130, 2585-2596 (2026)
Link: https://doi.org/10.1021/acs.jpcb.5c06813
A simple, fully-discrete, unconditionally energy-stable method for the two-phase Navier-Stokes Cahn-Hilliard model with arbitrary density ratios
A. Brunk, M.F.P. ten Eikelder
J. Comp. Phys. 548, 114558 (2026)
Link: https://doi.org/10.1016/j.jcp.2025.114558
Nanofriction of Adsorbed Polymer Chains on Rough Surfaces: A Generalized Friction Model
Daniel A. Vega, Friederike Schmid, Andrey Milchev
Macromolecules 59, 7890-7899 (2026)
Link: https://doi.org/10.1021/acs.macromol.6c01472
Mechanistic Insight Into Ionizable Cationic Lipid-Mediated Endosomal Escape via Transient Lipid Complexes
David Noel Zimmer, Friederike Schmid, Giovanni Settanni
Small 22, 32 (2026)
Link: https://doi.org/10.1002/smll.202513399
Beyond Electrostatic Screening: Effect of Ion Pairing on Acid-Base Equilibria in Complex Electrolyte Solutions
Varun Mandalaparthy, Johannes Hunger, Mischa Bonn, Nico F.A. van der Vegt
Journal of Physical Chemistry Letters 17, 511-518 (2026)
Link: https://doi.org/10.1021/acs.jpclett.5c03363
Stress Relaxation in Monodisperse Entangled Polymer Melts: Correlation between Viscoelastic Response and Single-Chain Relaxation via Molecular Dynamics Simulations
Alireza F. Behbahani
Macromolecules 59, 3455-3464 (2026)
Link: https://doi.org/10.1021/acs.macromol.5c03613
Role of a trap in disordered OLED host-guest systems
A. Stankevych, N. Kinaret, A. Zhugayevych, R. Saxena, A. Vakhnin, K.-H. Lin, D. Andrienko, H. Bassler, A. Köhler, A. Kadashchuk
Physical Review Applied 25, 044005 (2026)
Link: https://doi.org/10.1103/pvvg-j94v
Bottom-up synthesis of molecular nanodiamond from nanographene
I. Batatia, J. Liu, X. Yang, R.G. Brouwer, L. Kazak, R. Blinder, L. Cancellara, N.V. Tarakina, Y. Liu, T. Eklund, M. Sinha, S. Koster, S. Bhat, F. Rohmann, A. Tangemann, K.L. Gallo, R. Berger, R. Farla, A. Kubanek, K. Amann-Winkel, M. Wagner, F. Jelezko, K. Müllen, G. Csanyi, R. Cortes-Huerto, Y. Wu, T. Weil
Nature 655, 8121 (2026)
Link: https://doi.org/10.1038/s41586-026-10669-3
Mutual linearity is a generic property of steady-state Markov networks
Robin Bebon, Thomas Speck
Physical Review Letters 136, 137401 (2026)
Link: https://doi.org/10.1103/jcm3-57d8
Direct nonequilibrium molecular dynamics simulation of diffusio-osmotic flow in nanopores
Hossein Eslami, Xinxin Deng
J. Coll. Interf. Sci. 724, 141119 (2026)
Link: https://doi.org/10.1016/j.jcis.2026.141119
Structure-preserving approximation of the non-isothermal Cahn-Hilliard system based on the entropy equation
A. Brunk, D. Höhn, M. Lukáčová-Medvid'ová
Applied Mathematics and Computation, 522, 129987 (2026)
Link: https://doi.org/10.1016/j.amc.2026.129987
A general model for frictional contacts in colloidal systems
Kay Hofmann, Kay-Robert Dormann, Benno Liebchen, Friederike Schmid
Commun. Phys. 9, 139 (2026)
Link: https://doi.org/10.1038/s42005-026-02624-5
Convergence of a hyperbolic thermodynamically compatible finite volume scheme for the Euler equations
Michael Dumbser, Mária Lukáčová-Medvid'ová, Andrea Thomann
Numerische Mathematik 158, 715-747 (2026)
Link: https://doi.org/10.1007/s00211-025-01522-2
Memory effects in contact line friction
Niklas Wolf, Nico F.A. van der Vegt
The Journal of Chemical Physics 164, 141101 (2026)
Link: https://doi.org/10.1063/5.0316994
Hybrid multiscale method for polymer melts: Analysis and simulations
Ranajay Datta, Mária Lukáčová-Medvid'ová, Andreas Schömer, Peter Virnau
ZAMM 106, e70438 (2026)
Link: https://doi.org/10.1002/zamm.70438
A random walk approach to broadcasting on random recursive trees
Ernst Althaus, Lisa Hartung, Rebecca Steiner
J. Theor. Probability 39, 65 (2026)
Link: https://doi.org/10.1007/s10959-026-01519-z
Solving random hyperbolic conservation laws using linear programming
Shaoshuai Chi, Michael Herty, Mária Lukáčová-Medvid'ová, Yizhou Zhou
SIAM J. Sci. Comp. 48, A1184-A1205 (2026)
Link: https://doi.org/10.1137/25M1731654
Analysis of nonlinear poroviscoelastic flows with discontinuous porosities (vol. 36, 7025, 2023)
Markus Bachmayr, Simon Boissereee, Lisa M. Kreusser
Nonlinearity 39, 049501 (2026)
Link: https://doi.org/10.1088/1361-6544/ae543e
Coarse-graining of small molecules in inhomogeneous systems through local-density dependent potentials
Sayan Dutta, Denis Andrienko, Arash Nikoubashman
The Journal of Chemical Physics 164, 134115 (2026)
Link: https://doi.org/10.1063/5.0325129
Tuning the velocity of thermophoretic microswimmers with thermo-sensitive polymer
F. Braun, A.K. Mukhopadhyay, S. Mahmoudi, K. Graff, A. Razavi, C. Schneider, S. Lessnau, B. Liebchen, R. von Klitzing
Soft matter 22, 747-762 (2026)
Link: https://doi.org/10.1039/d5sm01119a
Ring polymer physics and rheology: Challenges and opportunities
C.M. Schroeder, R. Everaers, K. Kremer, M. Kruteva, C.N. Likos, G.B. McKenna, T. O'Connor, J.R. Prakash, D. Richter, R. Robertson-Anderson, M. Rubinstein, K.S. Schweizer, D. Vlassopoulos
J. Rheology 70, 183-216 (2026)
Link: https://doi.org/10.1122/8.0001099
Modelling dissipation in quantum active matter
A.P. Antonov, S. Lee, B. Liebchen, H. Löwen, J. Melles, G. Morigi, Y. Tuchkov, M. te Vrugt
Physical Review A 114, 012201 (2026)
Link: https://doi.org/10.1103/4gyc-3pht
Thermodynamically consistent Continuum Theory for Active Ellipsoidal Particle Suspensions
Ben Gozlen, H., Wang, Y. and M. Oberlack
Intnl. J. Multiphase 202, 105839 (2026)
Link: https://doi.org/10.1016/j.ijmultiphaseflow.2026.105839
From heteropolymer stiffness distributions to effective homopolymers. I. Theoretical modeling and computational verification
Yannick Witzky, Friederike Schmid, Arash Nikoubashman
The Journal of Chemical Physics 163, 164907 (2026)
Link: https://doi.org/10.1063/5.0276010
From heteropolymer stiffness distributions to effective homopolymers. II. Conformational analysis of intrinsically disordered proteins
Yannick Witzky, Friederike Schmid, Arash Nikoubashman
The Journal of Chemical Physics 163, 164908 (2026)
Link: https://doi.org/10.1063/5.0287110
Accurate coarse-graining of conjugated organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz, Will G. Noid, Denis Andrienko, Arash Nikoubashman
J. Chem. Theory Comput. 22, 3697-3708 (2026)
Link: https://doi.org/10.1021/acs.jctc.6c00079
Real-Time Modeling of Skyrmion Dynamics in Arbitrary 2D Spatially Dependent Pinning Potential Landscapes
S.F. Fröhlich, T. Sparmann, M.A. Brems, J. Rothörl, F. Kammerbauer, K. Raab, K. Sachin, M. Kläui, P. Virnau
Comm. Phys. 9, 243 (2026)
Link: https://doi.org/10.1038/s42005-026-02766-6
Impact of currents on non-equilibrium coexistence in chemically driven mixtures
Ellen Meyberg, Joshua F. Robinson, Thomas Speck
The Journal of Chemical Physics 165, 044118 (2026)
Link: https://doi.org/10.1063/5.0336459
Chemical potentials of hydrogen-bonded aqueous mixtures from adaptive resolution simulations and Kirkwood-Buff theory
Maria Duena-Herrera, Mauricio Sevilla, Diego Veloza-Diaz, Luis A. Baptista, Nancy C. Forero-Martinez, Robinson Cortes-Huerto
The Journal of Chemical Physics 164, 164502 (2026)
Link: https://doi.org/10.1063/5.0326808
Reconstruction of spin structures from topological charge distributions via generative neural network systems
Kyra H.M. Klos, Jan Disselhoff, Michael Wand, Karin Everschor-Sitte, Friederike Schmid
The Journal of Chemical Physics 164, 194113 (2026)
Link: https://doi.org/10.1063/5.0323442
Consistency and convergence of flux-corrected finite element methods for nonlinear hyperbolic problems
Kuzmin, D., Lukáčová-Medvid'ová, M., Öffner, P.
J. Num. Math. 34, 1-20 (2026)
Link: https://doi.org/10.1515/jnma-2024-0123