Publications

Jean-Noël Grad, Gerasimos Chourdakis, Bernd Flemisch, Christian Holm, Leon Keim, Benjamin Uekermann, und Rudolf Weeber. Organizing software community workshops: Experiences from three independent simulation software projects. In René Caspart, Florian Goth, Oliver Karras, Jan Linxweiler, Florian Thiery, und Joachim Wuttke (Hrsg.), Electronic Communications of the EASST, (85)Dezember 2025. [PUMA: PN3 EXC2075 PN3-12]

Maria Pechlaner, Wilfred F. van Gunsteren, Niels Hansen, und Lorna J. Smith. Use of Measured Residual Dipolar Couplings to Calculate Residual Dipolar Couplings for a Protein Structure: A Case Study Using Hen Egg-White Lysozyme. Journal of Chemical Information and Modeling, (65)19:10418–10444, American Chemical Society (ACS), September 2025. [PUMA: EXC2075 PN3 PN3-8 inReview] URL

Bettina Lier, Benedict Braunsfeld, Radek Crha, Oriol Gracia Carmona, Julia Gebhardt, Christoph Öhlknecht, Peter Poliak, Peter Fraško, Anita De Ruiter, Marcelle B. M. Spera, Michael Gillhofer, Wilfred F. Van Gunsteren, Chris Oostenbrink, und Niels Hansen. A Suite of Advanced Tutorials for the GROMOS Biomolecular Simulation Software [v2.0]. Living Journal of Computational Molecular Science, (6)1:3485, University of Colorado at Boulder, September 2025. [PUMA: EXC2075 PN3 PN3-8 inReview] URL

Lorna J. Smith, Wilfred F. van Gunsteren, und Niels Hansen. A Structural Ensemble of Hen Egg-White Lysozyme in Aqueous Solution Based on 2043 NMR NOE, 3 J -Coupling and S 2 Order-Parameter Data. The Journal of Physical Chemistry B, (129)51:13174–13187, American Chemical Society (ACS), Dezember 2025. [PUMA: EXC2075 PN3 PN3-8 updated] URL

Maximilian Fleck, Samir Darouich, Marcelle B. M. Spera, und Niels Hansen. Comment on ``Advancing material property prediction: using physics-informed machine learning models for viscosity''. Journal of Cheminformatics, (17)1:131, 28.08.2025. [PUMA: EXC2075 PN3 PN3-8 inReview] URL

Tiong Wei Teh, André Kowoll, Gernot Bauer, Rolf Stierle, Joachim Gross, und Niels Hansen. Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites. The Journal of Physical Chemistry B, (129)48:12551–12563, American Chemical Society (ACS), November 2025. [PUMA: EXC2075 PN3 PN3-8(II) inReview] URL

Maximiliam Fleck, Marcelle B. M. Spera, Samir Darouich, Timo Klenk, und Niels Hansen. Generalized DeepONets for viscosity prediction using learned entropy scaling references. Digital Discovery, (4)12:3578-3587, RSC, 2025. [PUMA: EXC2075 PN3 PN3-8 PN3-8(II) inReview] URL

Stefan Schiffer, und Espen Xylander. A variational view on constitutive laws in parabolic problems. 2025. [PUMA: EXC2075 PN3 PN3-13 inReview] URL

Alexander Reinauer, Louis Oberer, Alexander Schlaich, und Christian Holm. Replication Data and Scripts for: A lattice Boltzmann approach for modeling coupled evaporation/precipitation processes in porous media. DaRUS, 2025. [PUMA: EXC2075 PN3 PN3-3(II) updated] URL

Emelie Weinhold. Simulation of DNA-Origami coupled to Lipid Vesicles Implemented in ESpreSso. 2025. [PUMA: EXC2075 PN3 PN3-11 inReview]

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, und Gábor Csányi. A foundation model for atomistic materials chemistry. The Journal of Chemical Physics, (163)18AIP Publishing, November 2025. [PUMA: EXC2075 PN3 PN3-12 updated] URL

Alexander Reinauer, Louis Oberer, Alexander Schlaich, und Christian Holm. A lattice Boltzmann approach for modeling coupled evaporation/precipitation processes in porous media. Wiley, November 2025. [PUMA: EXC2075 PN3 PN3-3(II) updated] URL

Sofia Kolin, Moritz G. Marquardt, Gotthold Fläschner, Martin Kessler, Stefan Naumann, und Kristyna Pluhackova. Supplementary Information to "Molecular determinants of solvent nanoseparation by nanoporous carbon materials". DaRUS, 2025. [PUMA: EXC2075 PN3 PN3-11 inReview] URL

Sofia Kolin, Moritz G. Marquardt, Gotthold Fläschner, Martin Kessler, Stefan Naumann, und Kristyna Pluhackova. Molecular Determinants of Solvent Nanoseparation by Nanoporous Carbon Materials. ACS Materials Letters, 3714–3723, American Chemical Society (ACS), Oktober 2025. [PUMA: EXC2075 PN3 PN3-11 inReview] URL

Samuel Tovey, Julian Hoßbach, Sandro Kuppel, Tobias Ensslen, Jan C. Behrends, und Christian Holm. Deep Learning-Driven Peptide Classification in Biological Nanopores. 2025. [PUMA: EXC2075 PN3 updated] URL

Lena Scholz, Yongliang Ou, Blazej Grabowski, und Felix Fritzen. A collapsed interface approach to resolve grain boundaries in finite element simulations of polycrystalline diffusion. Computational Materials Science, (260):114172, Elsevier BV, Oktober 2025. [PUMA: EXC2075 PN3 PN3-1(II) PN3-10(II) curated] URL

Simon Gravelle, Benoit Coasne, Christian Holm, und 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: EXC2075 PN3 PN3-15 PN3-3 curated] URL

Samuel Tovey, Sven Krippendorf, Michael Spannowsky, Konstantin Nikolaou, und 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: EXC2075 PN3 PN3A-1 PN6 updated] URL

David Beyer, Christian Holm, und 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: EXC2075 PN3 PN3-3(II) updated] URL

Sanath Keshav, Julius Herb, und Felix Fritzen. Spectral Normalization and Voigt-Reuss net: A universal approach to microstructure-property forecasting with physical guarantee. GAMM Mitteilungen, (48)3:e70005, 2025. [PUMA: EXC2075 PN3 PN3A-2 updated]