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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 |  | Adel, Alexander ; Wanzenböck, Ralf ; Madsen, Georg K. H. | Completing the hierarchy of rotational defects in monolayer MoS₂ through symmetry-aware evolutionary search | Article Artikel    | 14-Jan-2026 |
| 2 |  | Wieser, Sandro ; Cen, Yu-Jie ; Madsen, Georg K. H. ; Carrete, Jesús | Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex Systems | Article Artikel | 13-Jan-2026 |
| 3 |  | González-Rodríguez, Jorge ; Jurkaš, Valentina ; Puchľová, Eva ; Podewitz, Maren ; Parmeggiani, Fabio ; Winkler, Margit ; Both, Peter ; Šiška, Peter ; Rudroff, Florian | Sustainable phosphate-catalyzed synthesis of non-symmetric pyrazines in water – mechanistic insights, biocatalytic applications and industrial potential | Article Artikel | 12-Jan-2026 |
| 4 |  | Comas-Vives, Aleix ; Copéret, Christophe | Nature and Dynamics of Active Sites in Cu-Based Catalysts for the CO₂ Hydrogenation to Methanol | Article Artikel | 6-Jan-2026 |
| 5 |  | Grigorash, Daria ; Müller, Simon ; Heid, Esther ; Neese, Frank ; Liakos, Dimitrios G. ; Riplinger, Christoph ; Garcia-Ratés, Miquel ; Paricaud, Patrice ; Stenby, Erling H. ; Smirnova, Irina ; Yan, Wei | A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities | Article Artikel | 1-Jan-2026 |
| 6 |  | Wei, Zhou ; Praveen, C. S. ; Wang, Wei ; He, Chenxi ; Toyao, Takashi ; Shimizu, Ken-ichi ; Toyoshima, Ryo ; Kondoh, Hiroshi ; Wang, Yuhao ; Wang, Chunliang ; Paterson, James ; Southouse, Jamie ; Pauletti, Carlo Federico ; Comas-Vives, Aleix ; Copéret, Christophe | PtZn Versus PtGa in CO₂ Hydrogenation: When Alloy Stability and Redox Dynamics Drive Selectivity | Article Artikel | Jan-2026 |
| 7 | | Pajares, Arturo ; Yadavalli, Sai Sharath ; Prats Garcia, Hector ; Ramirez de la Piscina, Pilar ; Stamatakis, Michail ; Homs, Narcís | Supported Vanadium Carbide Catalysts for Reverse Water Gas Shift and Methanol Steam Reforming: Activity, Stability, and Coking Pathways | Article Artikel | 10-Dec-2025 |
| 8 | | Gerhaher, Anna Charlotte ; Sulpizio, Giustino ; Jorner, Kjell ; Heid, Esther Carina | CGR-SMILES: A Compact and Universal Sequence Representation for Chemical Reaction Modeling | Presentation Vortrag | 2-Dec-2025 |
| 9 | | Heid, Esther | Reactivity Without Borders: A Multilingual AI for Chemistry | Presentation Vortrag | 1-Dec-2025 |
| 10 |  | Galustian, Leonard ; Mark, Konstantin ; Karwounopoulos, Johannes ; Kovar, Maximilian P.-P. ; Heid, Esther | GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks | Article Artikel | 1-Dec-2025 |
| 11 | | Schranz, Wilfried ; Tröster, Andreas ; Carpenter, Michael A | Ferroelastic phase transitions—well-known results and new perspectives | Book Contribution Buchbeitrag | Dec-2025 |
| 12 | | Heid, Esther | Uncertainty and error quantification in machine learning potentials | Inproceedings Konferenzbeitrag | 26-Nov-2025 |
| 13 | | Soto Rodriguez, Itzi Giselle ; Prats Garcia, Hector ; Erhard, Linus Carl ; Comas-Vives, Aleix | Stability and Activity of CuAu Nanoparticles in the Water-Gas Shift Reaction: A First-Principles and Microkinetic Study | Presentation Vortrag | 18-Nov-2025 |
| 14 | | Ielo, Laura ; Heinzle, Samuel ; Perona, Cecilia ; Heid, Esther Carina ; Bica-Schröder, Katharina | AI-Guided Design of Rpn10 Inhibitors for the Treatment of Multiple Myeloma | Presentation Vortrag | 17-Nov-2025 |
| 15 | | Banu, Rares ; Loxha, Adea ; Müller, Nicole ; Spyroglou, Stylianos ; Rosenberg, Egon-Erwin ; Palomares Gimeno, A. Eduardo ; Rey, Fernando ; Marini, Carlo ; Barrabés Rabanal, Noelia | Influences on the activity of atomically defined gold nanocluster catalysts for selective hydrogenation reactions | Presentation Vortrag | 12-Nov-2025 |
| 16 | | Podewitz, Maren | Navigating Free Energy Landscapes from Static Mechanisms to Reaction Dynamics | Presentation Vortrag | 11-Nov-2025 |
| 17 |  | Karwounopoulos, Johannes ; De Landsheere, Jasper ; Galustian, Leonard ; Jechtl, Tobias ; Heid, Esther Carina | Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states | Article Artikel | 1-Nov-2025 |
| 18 |  | Ti, Zhuoyang ; Carrete, Jesús ; Li, Jingyu ; Zhang, Yongsheng ; Madsen, Georg K. H. | Influence of point defects on thermal conductivity in TiFeₓNi₁₋ₓSb alloys | Article Artikel | Nov-2025 |
| 19 | | Lützen, Arne ; McConnell, Anna ; Podewitz, Maren | Dual stimuli spin-crossover coordination cages in solution - theory and experiment | Presentation Vortrag | 1-Oct-2025 |
| 20 | | Talmazan, Radu Alexandru ; Gamper, J ; Castillo, I ; Hofer, T S ; Podewitz, Maren | Coupling causality and interpretable machine learning to reveal the reaction coordinate of C-N coupling with a supramolecular Cu-calix[8]arene catalyst | Article Artikel | 1-Oct-2025 |
| 21 | | Erhard, Linus Carl ; Schörghuber, Johannes ; Comas-Vives, Aleix ; Madsen, Georg Kent Hellerup | Active learning of rough copper-water interface potentials | Presentation Vortrag | Oct-2025 |
| 22 | | Mähr, Martin ; Talmazan, Radu A. ; Podewitz, Maren | Quantification of Reaction Barriers Under Diffusion Controlled Conditions | Article Artikel | 30-Sep-2025 |
| 23 | | Podewitz, Maren | Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles | Presentation Vortrag | 25-Sep-2025 |
| 24 | | Heid, Esther Carina | Uncertain Foundation Models for Complex Surface Reconstructions | Presentation Vortrag | 24-Sep-2025 |
| 25 | | Podewitz, Maren | Navigating Free Energy Landscapes from Static Mechanisms to Reaction Dynamics | Presentation Vortrag | 24-Sep-2025 |
| 26 | | Heid, Esther Carina | Proposal writing: How to sell your project idea | Presentation Vortrag | 23-Sep-2025 |
| 27 | | Mähr, Martin ; Podewitz, Maren ; Talmazan, Radu A. | Quantification of Reaction Barriers under Diffusion Controlled Conditions | Presentation Vortrag | 22-Sep-2025 |
| 28 | | Dinu, Dennis Florian ; Klein, Bastian ; Zhang, Chaojiang ; Talmazan, Radu A. ; Loerting, Thomas ; Grothe, Hinrich ; Kaiser, Ralf I. ; Podewitz, Maren | Cover Feature: UV–Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H₂CO₃)ₙ Calculations (ChemPhysChem 18/2025) | Multimedia and Design Multimedia und Design | 22-Sep-2025 |
| 29 | | Dinu, Dennis Florian ; Klein, Bastian ; Zhang, Chaojiang ; Talmazan, Radu Alexandru ; Loerting, Thomas ; Grothe, Hinrich ; Kaiser, Ralf I ; Podewitz, Maren | UV-Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H2CO3) Calculations | Article Artikel | 19-Sep-2025 |
| 30 | | Podewitz, Maren | Navigating free energy landscapes from static conformations to dynamic mechanisms with physics-based and ML-assisted methods | Presentation Vortrag | 16-Sep-2025 |
| 31 | | Heid, Esther Carina | Predictive and Generative AI for Chemical Reactions | Presentation Vortrag | 15-Sep-2025 |
| 32 |  | Pajares, Arturo ; Tanriverdi, Murat ; Coutino-Gonzalez, Eduardo ; Andrade-Arvizu, Jacob ; Guc, Maxim ; Guardia, Pablo ; Prats, Hector ; Michielsen, Bart | Engineering 3D-printed molybdenum carbide catalysts for selective CO₂ reduction to CO | Article Artikel | 15-Sep-2025 |
| 33 |  | Buckova, Nina ; Unglert, Nico ; Schörghuber, Johannes ; Heid, Esther ; Berland, Kristian ; Madsen, Georg Kent Hellerup | The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3 | Article Artikel | 14-Sep-2025 |
| 34 | | Comas-Vives, Aleix | Atomistic Understanding of MXenes as Catalysts and Single-Atom Catalyst Supports for C1 Conversion | Presentation Vortrag | 10-Sep-2025 |
| 35 | | Mähr, Martin ; Talmazan, Radu A. ; Podewitz, Maren | Quantification of Reaction Barriers under Diffusion Controlled Conditions | Presentation Vortrag | 9-Sep-2025 |
| 36 | | Unglert, Nico ; Livia Bartók-Pártay ; Madsen, Georg Kent Hellerup | Replica Exchange Nested Sampling | Presentation Vortrag | 5-Sep-2025 |
| 37 | | Comas-Vives, Aleix | ML-Prediction of Adsorption and Surface Reaction Energies | Presentation Vortrag | 4-Sep-2025 |
| 38 | | Heid, Esther Carina | How to Encode Chemistry: Graph Models for Molecule and Reaction AI | Presentation Vortrag | 4-Sep-2025 |
| 39 | | Aspermair, Patrik ; Bintinger, Johannes ; Brandstätter, Klara ; Rosenberg, Erwin ; Heid, Esther ; Errhalt, Peter | Digitale Spürnase - wie Handys das Riechen lernen | Special Contribution Spezialbeitrag | 4-Sep-2025 |
| 40 | | De Landsheere, Jasper ; Karwounopoulos, Johannes ; Gerhaher, Anna Charlotte ; Galustian, Leonard ; Kovar, Maximilian Peter-Paul ; Zamyatin, Anton ; Mark, Konstantin Alexander ; Ganser, Leon ; Gstöttenmayr, Stephanie ; Teis Hannah ; Zeller Benjamin ; Heid, Esther Carina | Deep Learning for Chemical Reactions: Activation Energy Prediction | Presentation Vortrag | Sep-2025 |
| 41 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Neural Network–Backed Evolutionary Search for Novel (2×4) SrTiO3 (110) Surface Reconstructions from Random Initial Structures | Presentation Vortrag | Sep-2025 |
| 42 | | Enders, Vincent ; Dinu, Dennis Florian ; Grothe, Hinrich ; Podewitz, Maren ; Tischberger, Markus ; Stolzenburg, Dominik Marco | Freezing atmospheric organic nucleation: Using Matrix Isolation FTIR as a new method | Presentation Vortrag | 28-Aug-2025 |
| 43 |  | Zimmerli, Nora K. ; Usuga, Andrés F. ; Checchia, Stefano ; Comas-Vives, Aleix ; Müller, Christoph R. ; Abdala, Paula M. | How Does the Ni-Ga Alloy Structure Tune Methanol Productivity and Selectivity? | Article Artikel | 15-Aug-2025 |
| 44 |  | Unglert, N. ; Pártay, L. B. ; Madsen, G. K. H. | Replica Exchange Nested Sampling | Article Artikel | 12-Aug-2025 |
| 45 | | Prats Garcia, Hector ; Stamatakis, Michail | A general framework for accelerating Kinetic Monte Carlo simulations of catalytic processes | Presentation Vortrag | 5-Aug-2025 |
| 46 | | Podewitz, Maren | Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles | Article Artikel | Aug-2025 |
| 47 | | Mai, Xinghong ; Wang, Zhao ; Pan, Lijun ; Schörghuber, Johannes ; Kovács, Péter ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | Computing anharmonic infrared spectra of polycyclic aromatic hydrocarbons using machine learning molecular dynamics | Article Artikel | Aug-2025 |
| 48 | | Ketter, Michael ; Heid, Esther ; Madsen, Georg Kent Hellerup | Search for reactive saddle points via importance resampling | Inproceedings Konferenzbeitrag | Aug-2025 |
| 49 | | Unglert, Nico ; Livia Bartók-Pártay ; Madsen, Georg Kent Hellerup | Replica Exchange Nested Sampling | Inproceedings Konferenzbeitrag | Aug-2025 |
| 50 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Neural Network–Backed Evolutionary Search for Novel (2×4) SrTiO3 (110) Surface Reconstructions from Random Initial Structures | Inproceedings Konferenzbeitrag | Aug-2025 |
| 51 | | Podewitz, Maren | What We Leave Out (and Why It Matters): A Realistic Approach to Reactivity Modeling | Presentation Vortrag | 24-Jul-2025 |
| 52 |  | Prats, Hector | ZacrosTools: A Python Library for Automated Preparation, Analysis, and Visualization of Kinetic Monte Carlo Simulations with Zacros | Article Artikel | 24-Jul-2025 |
| 53 | | Mukherjee, Jyotima ; Ostermann, Nils ; Pecak, Jan ; Otte, Matthias ; Podewitz, Maren ; Siewert, Inke | Mechanistic Studies of the Proton-Coupled Electron Transfer Reactivity of a Cobalt Complex with a Proton-Responsive PNP Pincer-Type Ligand | Article Artikel | 21-Jul-2025 |
| 54 | | Heid, Esther Carina | Active and generative learning on ML potentials: From interfaces to reaction pathways | Presentation Vortrag | 16-Jul-2025 |
| 55 | | Heid, Esther Carina | Deep Learning and Generative AI for Chemical Reactions | Presentation Vortrag | 15-Jul-2025 |
| 56 | | Madsen, Georg | Taming inhomogeneous oxide surfaces using NNFFs | Presentation Vortrag | 3-Jul-2025 |
| 57 | | Podewitz, Maren | From In Silico Mechanism to Operando Insight: Tools and Workflows for Olefin Metathesis and Beyond | Presentation Vortrag | 1-Jul-2025 |
| 58 | | Prats Garcia, Hector ; Stamatakis, Michail | Pushing the limits of Kinetic Monte Carlo simulations for complex systems: Exploring single-cluster catalysts | Presentation Vortrag | Jul-2025 |
| 59 | | Wang, Yitian ; Su, Yaokun ; Carrete, Jesús ; Zhang, Huanyu ; Wu, Nan ; Li, Yutao ; Li, Hongze ; He, JiaMing ; Xu, Youming ; Guo, Shucheng ; Cai, Qingan ; Abernathy, Douglas L. ; Williams, Travis ; Kravchyk, Kostiantyn V. ; Kovalenko, Maksym V. ; Madsen, Georg K. H. ; Li, Chen ; Chen, Xi | Origin of Intrinsically Low Thermal Conductivity in a Garnet-Type Solid Electrolyte: Linking Lattice and Ionic Dynamics with Thermal Transport | Article Artikel | Jul-2025 |
| 60 | | Heid, Esther Carina | Chemistry and AI: Perfect (mis)match? | Presentation Vortrag | 26-Jun-2025 |
| 61 | | Soto Rodriguez, Itzi Giselle ; Prats Garcia, Hector ; Comas Vives, Aleix | Stability and Activity of Cu-Au Nanoparticles in the Water-Gas Shift Reaction based on First Principles | Inproceedings Konferenzbeitrag | 17-Jun-2025 |
| 62 | | Ielo, Laura ; Heid, Esther Carina ; Schröder, Katharina | AI-Guided Design of Rpn10 Inhibitors for the Treatment of Multiple Myeloma | Presentation Vortrag | 12-Jun-2025 |
| 63 | | Plangger, Immanuel ; Schmidhammer, Elias ; Schaar, Sebastian ; Wurst, Klaus ; Podewitz, Maren ; Magauer, Thomas | Non-enzymatic methylcyclization of alkenes | Article Artikel | Jun-2025 |
| 64 | | Erhard, Linus Carl ; Schörghuber, Johannes ; Comas-Vives, Aleix ; Madsen, Georg Kent Hellerup | How Realistic are Idealized Copper Surfaces? A Machine Learning Study of Rough Copper-Water Interfaces | Inproceedings Konferenzbeitrag | Jun-2025 |
| 65 | | Mark, Konstantin Alexander ; Kovar, Maximilian Peter-Paul ; Galustian, Leonard ; Heid, Esther | Flow-Matching Model as Surrogate for Nudged Elastic Band Search to generate SN2 Transition States | Inproceedings Konferenzbeitrag | Jun-2025 |
| 66 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Exploring (2×4) Ti-Rich SrTiO₃(110) Reconstructions Using Machine-Learned Force Fields Combined with Evolutionary Search | Inproceedings Konferenzbeitrag | Jun-2025 |
| 67 | | Heid, Esther Carina | Tailoring Machine Learning to Chemistry | Presentation Vortrag | 27-May-2025 |
| 68 | | Podewitz, Maren | Development of More Realistic Computational Models for (Transition-Metal) Chemistry | Presentation Vortrag | 27-May-2025 |
| 69 | | Wieser, Sandro | Modelling transport properties in porous materials using machine-learned force fields | Presentation Vortrag | 13-May-2025 |
| 70 |  | Vidal-López, Anna ; Mahringer, Judith ; Comas-Vives, Aleix | Key Descriptors of Single-Atom Catalysts Supported on MXenes (Mo₂C, Ti₂C) Determining CO₂ Activation | Article Artikel | 8-May-2025 |
| 71 |  | Schörghuber, Johannes ; Bučková, Nina ; Heid, Esther Carina ; Madsen, Georg K. H. | From flat to stepped: active learning frameworks for investigating local structure at copper-water interfaces | Article Artikel | 7-May-2025 |
| 72 | | Enders, Vincent ; Dinu, Dennis F. ; Grothe, Hinrich ; Podewitz, Maren ; Tischberger, Markus ; Stolzenburg, Dominik | Freezing atmospheric organic nucleation: A matrix isolation study | Inproceedings Konferenzbeitrag | May-2025 |
| 73 | | Madsen, Georg | Defect Thermochemistry (Spinney) | Presentation Vortrag | 18-Apr-2025 |
| 74 | | Madsen, Georg | Machine learned Force Fields | Presentation Vortrag | 18-Apr-2025 |
| 75 | | Madsen, Georg | Transport: Boltztrap | Presentation Vortrag | 17-Apr-2025 |
| 76 |  | Wolf, Maximilian ; Madsen, Georg K. H. ; Dimopoulos, Theodoros | Bayesian Optimization of Spray Parameters for the Deposition of Ga₂O₃-Cu₂O Heterojunctions | Article Artikel | 14-Apr-2025 |
| 77 | | Soprunyuk, V. ; König, Paul ; Tröster, Andreas ; Schranz, W. ; Carpenter, M. A. ; Salje, E. K. H. | Domain glass dynamics of potassium thiocyanate (KSCN) | Article Artikel | 14-Apr-2025 |
| 78 | | Madsen, Georg Kent Hellerup | Machine-learned force fields for metal-liquid interfaces | Presentation Vortrag | 5-Apr-2025 |
| 79 | | Heid, Esther Carina | AI for Chemists: Tools, Capabilities, and the Future of Chemistry | Presentation Vortrag | 3-Apr-2025 |
| 80 | | De Landsheere, Jasper ; Galustian, Leonard | Deep Learning for Reaction Barrier Height Prediction | Presentation Vortrag | 1-Apr-2025 |
| 81 | | Heid, Esther Carina | Chemistry and AI: Navigating a career in an evolving field | Presentation Vortrag | 1-Apr-2025 |
| 82 | | Wieser, Sandro ; Cen, YuJie ; Madsen, Georg Kent Hellerup ; Carrete, Jesus | Influence of defects and shape of thin InAs nanowires on their thermal conductivity, assessed via machine-learning potentials | Presentation Vortrag | 20-Mar-2025 |
| 83 | | Podewitz, Maren | Towards predictive and operando computational catalysis: Examples from transition-metal chemistry | Presentation Vortrag | Mar-2025 |
| 84 |  | Müller, Andreas ; Comas-Vives, Aleix ; Copéret, Christophe | Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics | Article Artikel | Mar-2025 |
| 85 | | Podewitz, Maren | Capturing Reality in Silico: Development of More Realistic Computational Models for (Transition-Metal) Chemistry | Presentation Vortrag | 27-Feb-2025 |
| 86 | | Madsen, Georg | Active learning of machine-learned force fields for interfaces | Presentation Vortrag | 21-Feb-2025 |
| 87 |  | Prats, Hector ; Stamatakis, Michail | First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO₂ and CH₄ Conversion on Pt/HfC | Article Artikel | 21-Feb-2025 |
| 88 | | Legenstein, Lukas ; Reicht, Lukas ; Wieser, Sandro ; Simoncelli, Michele ; Zojer, Egbert | Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling | Article Artikel | 14-Feb-2025 |
| 89 |  | Lindner, Florian P. ; Strasser, Nina ; Schultze, Martin ; Wieser, Sandro ; Slugovc, Christian ; Elsayad, Kareem ; Koski, Kristie J. ; Zojer, Egbert ; Czibula, Caterina | Combining Brillouin Light Scattering Spectroscopy and Machine-Learned Interatomic Potentials to Probe Mechanical Properties of Metal-Organic Frameworks | Article Artikel | 6-Feb-2025 |
| 90 | | Wolf, Maximilian ; Götz, Selina ; Madsen, Georg Kent Hellerup ; Dimopoulos, Theodoros | COHESIVM: Combinatorial h+/e- Sample Investigation using Voltaic Measurements | Article Artikel | 5-Feb-2025 |
| 91 | | Buchner, Florian | msmJAX: Fast and Differentiable Electrostatics on the GPU | Presentation Vortrag | 4-Feb-2025 |
| 92 | | Doloszeski, Eva ; Wanzenböck, Ralf ; Madsen, Georg Kent Hellerup | Exploring (2×4) Ti-Rich SrTiO3(110) Reconstructions Using Machine-Learned Force Fields Combined with Evolutionary Search | Presentation Vortrag | Feb-2025 |
| 93 | | Heid, Esther Carina | Characterization of Uncertainties and Errors in Machine Learning | Presentation Vortrag | 31-Jan-2025 |
| 94 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis – Examples From Transition-Metal Chemistry | Presentation Vortrag | 22-Jan-2025 |
| 95 | | Heid, Esther Carina | Tailoring machine learning to chemical reactions | Presentation Vortrag | 16-Jan-2025 |
| 96 | | Dypvik Sødahl, Elin ; Carrete, Jesús ; Madsen, Georg K. H. ; Berland, Kristian | Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO₄: A Machine-Learned Force Field Study | Article Artikel | 9-Jan-2025 |
| 97 | | Podewitz, Maren | Towards Predictive and Operando Computational Catalysis – Examples From Transition-Metal Chemistry | Presentation Vortrag | 7-Jan-2025 |
| 98 | | Wanzenböck, Ralf ; Heid, Esther ; Riva, Michele ; Franceschi, Giada ; Imre, Alexander Michael ; Carrete, Jesús ; Diebold, Ulrike ; Madsen, Georg Kent Hellerup | Exploring inhomogeneous surfaces via active learning | Inproceedings Konferenzbeitrag | 2025 |
| 99 | | Wieser, Sandro ; Cen, YuJie ; Madsen, Georg Kent Hellerup ; Carrete, Jesús | Accelerating Green-Kubo heat transport simulations for quasi-1D systems using highly accurate machine-learned force fields | Inproceedings Konferenzbeitrag | 2025 |
| 100 | | Buchner, Florian ; Schörghuber, Johannes ; Unglert, Nico ; Carrete, Jesús ; Madsen, Georg Kent Hellerup | msmJAX: Fast and Differentiable Electrostatics on the GPU in Python | Inproceedings Konferenzbeitrag | 2025 |
