2025 - Publications
The second fluctuation-dissipation theorem for the generalized Langevin equation
M. Hanke
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2507.17350
A note on relations between convexity and concavity of thermodynamic functions
Mária Lukáčová-Medvid'ová, Ferdinand Thein, Gerald Warnecke, Yuhuan Yuan
Arxiv preprint
Link: https://doi.org/10.48550/arXiv.2510.24440
Discerning Performance Bottlenecks of State-of-the-Art Narrow Bandgap Organic Solar Cells
A. Shukla, M. Pranav, G. He, Terence J. Blaskovits, D. Mascione, Y. Cao, Y. Gong, D.B. Riley, J.A. Steele, E. Solano, A. Ehm, M.S. Shadabroo, A. Armin, S. Shoaee, D.R.T. Zahn, Y. Li, L. Meng, F. Lang, D. Andrienko, D. Neher
Adv. Energy Materials 15, 32 (2025)
Link: https://doi.org/10.1002/aenm.202502398
Influence of topology on rheological properties of polymer ring melts
Ranajay Datta, Peter Virnau
The Journal of Chemical Physics 162, 094902 (2025)
Link: https://doi.org/10.1063/5.0250414
Analysis and discretization of the Ohta-Kawasaki equation with forcing and degenerate mobility
Aaron Brunk, Marvin Fritz
Partial differential equations and applications 6, 54 (2025)
Link: https://doi.org/10.1007/s42985-025-00362-x
Relating thermodynamic quantities of convex-hard-body fluids to the body's shape
T. Franosch, C. De Michele, R. Schilling
Physical Review Research 7, 023260 (2025)
Link: https://doi.org/10.1103/5shk-zjsc
Knots in polymer molecules under Poiseuille flow
M.P. Schmitt, A. Milchev
Foundations 5, 28 (2025)
Link: https://doi.org/10.3390/foundations5030028
Proton First: Rationalizing a Proton Transfer in a Protein-Fragment Complex
H. Vatheuer, J. Paulus, L. Johannknecht, G. Keller, R.M. Ziora, L.S. Stelzl, P. Czodrowski
CHEMMEDCHEM 20, 202500244 (2025)
Link: https://doi.org/10.1002/cmdc.202500244
Realizing Quantitative Quasiparticle Modeling of Skyrmion Dynamics in Arbitrary Potentials
M.A. Brems, T. Sparmann, S.M. Fröhlich, L.-C. Dany, J. Rothörl, F. Kammerbauer, E.M. Jefremovas, O. Farago, M. Kläui, P. Virnau
Physical Review Letters 134, 046701 (2025)
Link: https://doi.org/10.1103/PhysRevLett.134.046701
Beyond Core-Shell Micellar Structures: Complex Structures in Simple Surfactant
Henrique Musseli Cezar, Victoria Ariel Bjørnestad, Sylvain Prevost, Reidar Lund, Michele Cascella
Small structures 6, 2400553 (2025)
Link: https://doi.org/10.1002/sstr.202400553
Pure-blue single-layer organic light-emitting diodes based on trap-free hyperfluorescence
O. Sachnik, N. Kinaret, R. Saxena, M. Manz, W. Liu, J.T. Baskovits, D. Andrienko, J.J. Michels, P.W.M. Blom, G.-J.A.H. Wetzelaer
Nature Materials 24, 1742-1748 (2025)
Link: https://doi.org/10.1038/s41563-025-02294-8
A kinetic model to simulate charge flow through an electro-chemical half-cell
D. Veloza-Diaz, F. Schmid, R. Cortes-Huerto, P. Ballone, N.C. Forero-Martinez
The Journal of Chemical Physics 163, 164113 (2025)
Link: https://doi.org/10.1063/5.0295632
Sequence determinants of protein phase separation and recognition by protein phase-separated condensates through molecular dynamics and active learning
A. Changiarath, A. Arya, V.A. Xenidis, J. Padeken, L.S. Stelzl
Faraday Discussions 256, 235-254 (2025)
Link: https://doi.org/10.1039/d4fd00099d
From 1 to infinity: The log-correction for the maximum of variable speed branching Brownian motio
Alexander Alban, Anton Bovier, Annabell Gros, Lisa Hartung
Electronic J. of Probability 30, 1-46 (2025)
Link: https://doi.org/10.1214/25-EJP1287
Product of Experts with LLMs: Boosting Performance on ARC Is a Matter of Perspective
Daniel Franzen, Jan Disselhoff, David Hartmann
ICML 2025, ICML Vol. 267, 17657-17671 (2025)
Link: https://icml.cc/virtual/2025/poster/44610
AMEP: The active matter evaluation package for Python
Lukas Hecht, Kay-Robert Dormann, Kai Luca Spanheimer, Mahdieh Ebrahimi, Malte Cordts, Suvendu Mandal, Artitra K. Mikhopadhyay, Benno Liebchen
Comp. Phys. Commm. 309, 109483 (2025)
Link: https://doi.org/10.1016/j.cpc.2024.109483
Can Dynamic Helical Polymers be Reduced to Linear Chains of Spins? Non-Local Effects from Polymer Self-Avoidance
Keerti Chauhan, Marcus Müller, Kostas Ch. Daoulas
Macromolecules 58, 5408-5420 (2025)
Link: https://doi.org/10.1021/acs.macromol.4c03197
Viscosity calculations with hybrid particle-field molecular dynamics simulations
Simon A.W. Alberti, Evangelia Charvati, Giuseppe Milano, Florian Müller-Plathe
The Journal of Physical Chemistry B 129, 8473-8484 (2025)
Link: https://doi.org/10.1021/acs.jpcb.5c03244
Analysis and structure-preserving approximation of a Cahn-Hilliard-Forchheimer system with solution-dependent mass and volume source
Aaron Brunk, Marvin Fritz
ESAIM 59, 2991-3020 (2025)
Link: https://doi.org/10.1051/m2an/2025081
Matching correlations matters: Modeling friction in a hydrophobic folding transition
Niklas Wolf, Madhusmitha Tripathy, Nico F.A. van der Vegt
The Journal of Chemical Physics 163, 124901 (2025)
Link: https://doi.org/10.1063/5.0289081
Negative drag force on beating flagellar-shaped bodies in active fluids
Timo Knippenberg, Robin Bebon, Thomas Speck, Clemens Bechinger
Physical Review Letters 135, 118301 (2025)
Link: https://doi.org/10.1103/3xbk-sxhh
Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations
Mauricio Sevilla, Luis A. Baptista, Kurt Kremer, Robinson Cortes-Huerto
The Journal of Chemical Physics 162, 080901 (2025)
Link: https://doi.org/10.1063/5.0243895
Simulation Insights into the Assembly of Polyplexes for RNA Deliver
Jonas Lehnen, Jorge Moreno Herrero, Heinrich Haas, Friederike Schmid, Giovanni Settanni
Biomacromolecules 26, 8465-8474 (2025)
Link: https://doi.org/10.1021/acs.biomac.5c01219
A generic model for pH-sensitive collapse of hydrophobic polymers
Varun Mandalaparthy, Nico F.A. van der Vegt
Phys. Chem. Chem. Phys. 27, 6984-6993 (2025)
Link: https://doi.org/10.1039/d4cp04756g
Simulation Study of the Water Ordering Effect of the β-(1,3)-Glucan Callose Biopolymer
Robinson Cortes-Huerto, Nancy C. Forero-Martinez, Pietro Ballone
Biomacromolecules 26, 1748-1760 (2025)
Link: https://doi.org/10.1021/acs.biomac.4c01524
Cross-correlations in the fluctuation-dissipation relation influence barrier-crossing d
Niklas Wolf, Viktor Klippenstein, Nico F. A. van der Vegt
The Journal of Chemical Physics 162, 054113 (2025)
Link: https://doi.org/10.1063/5.0246295
Micelle Forming Linear-Dendritic Block Copolymers: A Theoretical Comparison between Random Hyperbranched and Precise Dendrimer Polymer Architectures
Marios Giannakou, Oleg V. Borisov, Friederike Schmid
Macromolecules 58, 5872-5882 (2025)
Link: https://doi.org/10.1021/acs.macromol.5c00615
Continuum–Particle Coupling for Polymer Simulations
S. Norouzi, R. Furge, H. Eslami, F. Müller-Plathe
J. Chem. Theory Comput. 21, 358-373 (2025)
Link: https://doi.org/10.1021/acs.jctc.4c01332
Determination of aqueous solubility of NaCl in molecular dynamics simulation using the Kirkwood-Buff method
Abishek Chattopadhyay, Varun Mandalaparthy, Nico F. A. van der Vegt
The Journal of Chemical Physics 162, 174116 (2025)
Link: https://doi.org/10.1063/5.0264104
Structure and dynamics of ionic liquids under shear flow
Abbas Gholami, Sebastian Kloth, Zhen-Hao Xu, Kurt Kremer, Michael Vogel, Torsten Stuehn, Joseph F. Rudzinski
The Journal of Chemical Physics 163, 074502 (2025)
Link: https://doi.org/10.1063/5.0279946
Decoupling of water and ion dynamics in nanophase-segrated mixtures of an ionic liquid and water studied by NMR experiments and MD simulations
Elisa Steinrücken, Sebastian Kloth, Michael Vogel
J. Phys. D 58, 295302 (2025)
Link: https://doi.org/10.1088/1361-6463/adeabb
Cholesky decomposition of two-electron integrals required for the computation of magnetizabilities using gauge-including atomic orbitals
S. Burger, S. Stopkowiccz, J. Gauss
The Journal of Physical Chemistry A 161, 024117 (2025)
Link: https://doi.org/10.1021/acs.jpca.4c07421
Active adaptolates featuring motility-induced percolating structures with an adaptive packing geometry
Aritra K. Mukhopadhyay, Peter Schmelcher, Benno Liebchen
Comm. Phys. 8, 343 (2025)
Link: https://doi.org/10.1038/s42005-025-02265-0
Decoding dynamics in global assessments of teaching. An introduction to
global assessments for State Space Grids
Niklas Litzenberger, Andreas Pysik, Sebastian Wurster
Frontiers in Education 10, 1625133 (2025)
Link: https://doi.org/10.3389/feduc.2025.1625133
Comparative molecular dynamics simulation studies of simple and polymerized ionic liquids
Ahmad, Arshid and Köster, Robin and Kloth, Sebastian and Vogel, Michael
Soft Matter 21, 5231-5241 (2025)
Link: https://doi.org/10.1039/d5sm00307e
Steady inhomogeneous shear flows as mechanical phase transitions
Thomas Speck
Physical Review E 111, 015430 (2025)
Link: https://doi.org/10.1103/PhysRevE.111.015430
Thermodynamics of Active Matter: Tracking Dissipation across Scales
Robin Bebon, Joshua F. Robinson, Thomas Speck
Physical Review X 15, 021050 (2025)
Link: https://doi.org/10.1103/PhysRevX.15.021050
Error analysis for a second order approximation of a viscoelastic phase separation model
Brunk, A., Egger, H., Habrich, O., Lukáčová-Medvid'ová, M.
Numer. Math. 157, 1449–1489 (2025)
Link: https://doi.org/10.1007/s00211-025-01488-1
Structural pores not required: Antimicrobial peptides induce ion permeabilization of lipid membranes through transient water channels
Rosenov Koynarev, V., Nader, M. L., Cezar, H. M., Narayanan, T., Porcar, L., Cascella, M., Lund, R.
Proceedings of the National Academy of Sciences of the United States of America, 122(44), e2517944122 (2025)
Link: https://doi.org/10.1073/pnas.2517944122
Continuum Modeling and Numerical Simulation of Active Suspensions in Curved Channels
H. Ben Gozlen, Y. Wang, and M. Oberlack
Theor. Comput. Fluid Dyn. 39, 32 (2025)
Link: https://doi.org/10.1007/s00162-025-00752-2
Ternary Microphase Diagram of SBM Triblock Terpolymer Morphologies in Spherical Confinement
M. Trömer, E.M. Zirdehi, Y. Post, A. Nikoubashman, A.H. Gröschel
Journal of Polymer Science 63, 4424-4435 (2025)
Link: https://doi.org/10.1002/pol.20250090
Molecular simulations of enzymatic phosphorylation of disordered proteins and their condensates
E. Zippo, D. Dormann, T. Speck, L.S. Stelzl
Nature Communications 16, 4649 (2025)
Link: https://doi.org/10.1038/s41467-025-59676-4
Error analysis of the Monte Carlo method for compressible magnetohydrodynamics
E. Feireisl, M. Lukáčová-Medvid'ová, B. She, Y. Yuan
Mathetmatical Models Methods Applied Science 35 (2025), no. 9, 2047–2097 (2025)
Link: https://doi.org/10.1142/S0218202525500332
A posteriori error control for the Allan-Cahn equation with variable mobility
A. Brunk, J. Giesselmann, M. Lukáčová-Medvid'ová
SIAM J. Num. Anal. 63, 1540-1560 (2025)
Link: https://doi.org/10.1137/24M1646406
Convergence Analysis of the Monte Carlo Method for the Random Navier–Stokes–Fourier System
M. Lukáčová-Medvid'ová, B. She, Y. Yuan
SIAM J. Numer. Anal. 63, no. 3, 1254–1280 (2025)
Link: https://doi.org/10.1137/23M1563232
Penalty method for the Navier–Stokes–Fourier system with Dirichlet boundary conditions: convergence and error estimates
M. Lukáčová-Medvid'ová, B. She, Y. Yuan
Numer. Math. 157, no. 3, 1079–1132 (2025)
Link: https://doi.org/10.1007/s00211-025-01468-5
What is a limit of structure-preserving numerical methods for compressible flows? Numerical mathematics and advanced applications
M. Lukáčová-Medvid'ová, B. She, Y. Yuan
ENUMATH 2023. Vol. 1, 17–33, Lect. Notes Comput. Sci. Eng., 153, Springer, Cham (2025)
Link: https://doi.org/10.1007/978-3-031-86173-4_2
Direct Molecular Polarizability Prediction with SO(3)-Equivariant Local Frame GNNs
J.-P. Filling, M. Wand, D. Andrienko, F. Post
Workshop on Machine Learning and the Physical Sciences at NeurIPS 2025
Link: https://ml4physicalsciences.github.io/2025/files/NeurIPS_ML4PS_2025_38.pdf
Convergence and error estimates of a penalization finite volume method for the compressible Navier-Stokes system
M. Lukáčová-Medvid'ová, B. She, Y. Yuan
IMA J. Numer. Anal. 45, no. 2, 1054–1101 (2025)
Link: https://doi.org/10.1093/imanum/drae024
Conditional regularity for the compressible Navier-Stokes equations with potential temperature transport
M. Lukáčová-Medvid'ová, A. Schömer
J. Differential Equations 423, 1–40 (2025)
Link: https://doi.org/10.1016/j.jde.2024.12.028
A mixture theory formulation for active suspensions
H. Ben Gozlen, Y. Wang, and M. Oberlack
Proc. Appl. Math. Mech. 24, e202400166 (2025)
Link: https://doi.org/10.1002/pamm.202400166