Publications

Adyant Agrawal, Simon Gravelle, Christian Holm, and Alexander Schlaich. Interfacial ion hydration and electrostatics govern salt precipitation and crystal morphology. The Journal of Chemical Physics, (163)24AIP Publishing, December 2025. [PUMA: icp peerreviewed postprint] URL

Samuel Tovey, Christian Holm, and Jens Smiatek. Self- and Fick Diffusion Coefficients in Implicit Solvent Simulations: Influence of Local Aggregation Effects and Thermodynamic Factors. Liquids, (5)4:36, MDPI AG, December 2025. [PUMA: icp peerreviewed postprint] URL

Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, Janosh Riebesell, Xavier R. Advincula, Mark Asta, Matthew Avaylon, William J. Baldwin, Fabian Berger, Noam Bernstein, Arghya Bhowmik, Filippo Bigi, Samuel M. Blau, Vlad Cărare, Michele Ceriotti, Sanggyu Chong, James P. Darby, Sandip De, Flaviano Della Pia, Volker L. Deringer, Rokas Elijošius, Zakariya El-Machachi, Edvin Fako, Fabio Falcioni, Andrea C. Ferrari, John L. A. Gardner, Mikołaj J. Gawkowski, Annalena Genreith-Schriever, Janine George, Rhys E. A. Goodall, Jonas Grandel, Clare P. Grey, Petr Grigorev, Shuang Han, Will Handley, Hendrik H. Heenen, Kersti Hermansson, Cheuk Hin Ho, Stephan Hofmann, Christian Holm, Jad Jaafar, Konstantin S. Jakob, Hyunwook Jung, Venkat Kapil, Aaron D. Kaplan, Nima Karimitari, James R. Kermode, Panagiotis Kourtis, Namu Kroupa, Jolla Kullgren, Matthew C. Kuner, Domantas Kuryla, Guoda Liepuoniute, Chen Lin, Johannes T. Margraf, Ioan-Bogdan Magdău, Angelos Michaelides, J. Harry Moore, Aakash A. Naik, Samuel P. Niblett, Sam Walton Norwood, Niamh O’Neill, Christoph Ortner, Kristin A. Persson, Karsten Reuter, Andrew S. Rosen, Louise A. M. Rosset, Lars L. Schaaf, Christoph Schran, Benjamin X. Shi, Eric Sivonxay, Tamás K. Stenczel, Christopher Sutton, Viktor Svahn, Thomas D. Swinburne, Jules Tilly, Cas van der Oord, Santiago Vargas, Eszter Varga-Umbrich, Tejs Vegge, Martin Vondrák, Yangshuai Wang, William C. Witt, Thomas Wolf, Fabian Zills, and Gábor Csányi. A foundation model for atomistic materials chemistry. The Journal of Chemical Physics, (163)18AIP Publishing, November 2025. [PUMA: icp postprint] URL

Alexander Reinauer, Louis Oberer, Alexander Schlaich, and Christian Holm. A lattice Boltzmann approach for modeling coupled evaporation/precipitation processes in porous media. Wiley, November 2025. [PUMA: icp postprint] URL

Simon Gravelle, Benoit Coasne, Christian Holm, and Alexander Schlaich. Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water. Physical Review E, (112)3American Physical Society (APS), September 2025. [PUMA: icp peerreviewed postprint] URL

Samuel Tovey, Sven Krippendorf, Michael Spannowsky, Konstantin Nikolaou, and Christian Holm. Collective variables of neural networks: empirical time evolution and scaling laws. Machine Learning: Science and Technology, (6)3:035021, IOP Publishing, August 2025. [PUMA: icp peerreviewed postprint] URL

David Beyer, Christian Holm, and Zhen-Gang Wang. Charge Regulation Effects in Weak Polyelectrolyte Complexation. The Journal of Physical Chemistry Letters, 8245–8251, American Chemical Society (ACS), August 2025. [PUMA: postPrint icp peerReviewed] URL

Loris Burth, David Beyer, and Christian Holm. A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes. Macromolecular Theory and Simulations, (34)4Wiley, May 2025. [PUMA: icp peerreviewed postprint] URL

Rokas Elijosius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, and Gábor Csányi. Zero shot molecular generation via similarity kernels. Nature Communications, (16)1:5991, Jul 1, 2025. [PUMA: icp peerreviewed postprint] URL

Kerem Bozkurt, Christoph Lohrmann, Felix Weinhardt, Daniel Hanke, Raphael Hopp, Robin Gerlach, Christian Holm, and Holger Class. Intermittent flow paths in biofilms grown in a microfluidic channel. Advances in Water Resources, 105018, Elsevier BV, June 2025. [PUMA: sfb1313 icp dfg peerreviewed postprint] URL

Frank Uhlig, Samuel Tovey, and Christian Holm. Emergence of accurate atomic energies from machine-learned noble-gas potentials. The Journal of Chemical Physics, (162)18AIP Publishing, May 2025. [PUMA: icp peerreviewed postprint] URL

Tobias Fellner, David Kreplin, Samuel Tovey, and Christian Holm. Quantum vs. classical: A comprehensive benchmark study for predicting time series with variational quantum machine learning. Machine Learning: Science and Technology, January 2026. [PUMA: icp peerreviewed postprint] URL

Samuel Tovey, Christoph Lohrmann, Tobias Merkt, David Zimmer, Konstantin Nikolaou, Simon Koppenhöfer, Anna Bushmakina, Jonas Scheunemann, and Christian Holm. SwarmRL: building the future of smart active systems. The European Physical Journal E, (48)4:16, Apr 7, 2025. [PUMA: icp peerReviewed postprint] URL

Samuel Tovey, Tobias Fellner, Christian Holm, and Michael Spannowsky. Generating quantum reservoir state representations with random matrices. Machine Learning: Science and Technology, (6)1:015068, IOP Publishing, March 2025. [PUMA: icp peerreviewed postprint] URL

Peter Vogel, David Bayer, Christian Holm, and Thomas Palberg. CO2-induced Drastic Decharging of Dielectric Surfaces in Aqueous Suspensions.. 2024. [PUMA: postPrint icp peerReviewed] URL

Julian Berberich, Daniel Fink, Daniel Pranjić, Christian Tutschku, and Christian Holm. Training robust and generalizable quantum models. Physical Review Research, (6)4American Physical Society (APS), December 2024. [PUMA: postPrint icp peerReviewed] URL

Kai Szuttor, Florian Weik, Jean-Noël Grad, and Christian Holm. Modeling the current modulation of bundled DNA structures in nanopores. The Journal of Chemical Physics, (154)5AIP Publishing, February 2021. [PUMA: postPrint icp peerReviewed exc2075] URL

Arndt Wagner, Elissa Eggenweiler, Felix Weinhardt, Zubin Trivedi, David Krach, Christoph Lohrmann, Kartik Jain, Nikolaos Karadimitriou, Carina Bringedal, Paul Voland, Christian Holm, Holger Class, Holger Steeb, and Iryna Rybak. Permeability Estimation of Regular Porous Structures: A Benchmark for Comparison of Methods. Transport in Porous Media, (138)1:1--23, May 1, 2021. [PUMA: icp peerReviewed postprint exc2075] URL

Kai Szuttor, Patrick Kreissl, and Christian Holm. A numerical investigation of analyte size effects in nanopore sensing systems. The Journal of Chemical Physics, (155)13AIP Publishing, October 2021. [PUMA: postPrint icp dfg peerReviewed EXC2075] URL

Julia M. Riede, Christian Holm, Syn Schmitt, and Daniel F. B. Haeufle. The control effort to steer self-propelled microswimmers depends on their morphology: comparing symmetric spherical versus asymmetric $łess$i$\greater$L$łess$/i$\greater$ -shaped particles. Royal Society Open Science, (8)9The Royal Society, September 2021. [PUMA: postPrint icp dfg peerReviewed EXC2075] URL