2025

• Effect of anion hydrophobicity on the oxidation of ferrocene-terminated monolayers
  Ahrens-Iwers, Ludwig; Vonbun-Feldbauer, Gregor B.; Meißner, Robert H.
  Advanced Theory and Simulations (in Press): (2025)
  Open Access | Publisher DOI
• Atomistic modeling of functionalized magnetite surfaces with oxidation states
  Gürsoy, Emre; Meißner, Robert; Vonbun-Feldbauer, Gregor
  Journal of Physical Chemistry Letters 16 (26): 6765−6770 (2025)
  Open Access | Publisher DOI
• Smart reaction templating: a graph-based method for automated molecular dynamics input generation
  Konrad, Julian; Meißner, Robert
  Journal of Chemical Information and Modeling 65 (12): 6038-6047 (2025)
  Open Access | Publisher DOI
• Efficient treatment of long-range electrostatics in charge equilibration approaches
  Savvidi, Kamila; Ahrens-Iwers, Ludwig; Colombi Ciacchi, Lucio; Dirk Zahn; Müser, Martin H.; Meißner, Robert
  Journal of Chemical Physics 162 (17): 174108 (2025)
  Open Access | Publisher DOI
• Separation and quantification of damage-induced and non-damage-induced vibro-acoustic modulation and the problem of contrary modulations
  Dorendorf, Lennart; Lalkovski, Nikolay; Boll, Benjamin; Rutner, Marcus
  Mechanical Systems and Signal Processing 232: 112708 (2025)
  Open Access | Publisher DOI
• Effect of the reference choice on the contribution of molecular dipoles to the local electric potential
  Ahrens-Iwers, Ludwig; Nickel, Ole; Meißner, Robert
  Journal of Physics Communications 9 (4): 041001 (2025)
  Open Access | Publisher DOI
• Tautomerism of a backbone protonated peptide revealed by soft X-ray action spectroscopy
  Leroux, Juliette; Ortiz Mahecha, Carlos; Schubert, Kaja; Trinter, Florian; Unger, Isaak; Schwob, Lucas; Bari, Sadia
  Physical Chemistry Chemical Physics 27 (16): 8320-8326 (2025)
  Open Access | Publisher DOI
• Load‐Induced Shear Band Formation in Microscale Epoxy Materials
  Mittelhaus, Janina; Konrad, Julian; Jacobs, Julius; Röttger, Phil; Meißner, Robert; Fiedler, Bodo
  Journal of polymer science 63 (10): 2174-2186 (2025)
  Open Access | Publisher DOI
• X-ray absorption spectroscopy reveals charge transfer in π-stacked aromatic amino acids
  Ortiz Mahecha, Carlos; Schwob, Lucas; Leroux, Juliette; Bari, Sadia; Meißner, Robert; Bande, Annika
  Physical Chemistry Chemical Physics 27 (16): 8202-8211 (2025)
  Open Access | Publisher DOI
• Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition
  Dammann, Lars; Kohns, Richard; Huber, Patrick; Meißner, Robert
  Journal of Chemical Theory and Computation 21 (4): 1997-2011 (2025)
  Open Access | Publisher DOI
• Demonstration of a chemical recycling concept for polybutylene succinate containing waste substrates via coupled enzymatic/electrochemical processes
  Buchinger, Richard; Bischof, Sabrina; Nickel, Ole; Grassi, Vanessa; Antony, Jasmin; Ostermann, Markus; Gahlawat, Soniya; Valtiner, Markus; Meißner, Robert; Gübitz, Georg; Pichler, Christian M.
  ChemSusChem 18 (10): e202402515 (2025)
  Open Access | Publisher DOI
• MnTiO₃ as a carbon-free cathode for rechargeable Li–O₂ batteries
  Ahmed, Doaa; Çelik, Mustafa; Mayr-Schmölzer, Wernfried; Kızılaslan, Abdulkadir; Vonbun-Feldbauer, Gregor
  Journal of Materials Chemistry A 13 (7): 5252-5260 (2025)
  Open Access | Publisher DOI
• Structures of gas-phase hydrated phosphotyrosine revealed by soft X-ray action spectroscopy
  Leroux, Juliette; Chesnel Jean-yves; Ortiz Mahecha, Carlos; Nair, Aarathi; Oostenrijk, Bart; Pille, Laura; Trinter, Florian; Schwob, Lucas; Bari, Sadia
  Chemistry - a European journal 31 (10): e202403665 (2025)
  Open Access | Publisher DOI
• Structural health monitoring of composites by combining machine learning and synthetic evaluation methods with vibro-acoustic modulations
  Boll, Benjamin
  Technische Universität Hamburg (2025)
  Open Access

2024

• The role of the water contact layer on hydration and transport at solid/liquid interfaces
  Gäding, Johannes; Della Balda, Vincente; Lan, Jinggang; Konrad, Julian; Iannuzzi, Marcella; Meißner, Robert; Tocci, Gabriele
  Proceedings of the National Academy of Sciences of the United States of America 121 (28): e2407877121 (2024)
  Open Access | Publisher DOI
• Deformation dynamics of nanopores upon water imbibition
  Sanchez Calzado, Juan; Dammann, Lars; Gallardo Domínguez, Laura; Li, Zhuoqing; Fröba, Michael; Meißner, Robert; Stone, Howard A.; Huber, Patrick
  Proceedings of the National Academy of Sciences of the United States of America 121 (38): e2318386121 (2024)
  Open Access | Publisher DOI
• Accounting for the quantum capacitance of graphite in constant potential molecular dynamics simulations
  Goloviznina, Kateryna; Fleischhaker, Johann; Binninger, Tobias; Rotenberg, Benjamin; Ers, Heigo; Ivanistsev, Vladislav; Meißner, Robert; Serva, Alessandra; Salanne, Mathieu
  Advanced Materials 36 (39): 2405230 (2024)
  Open Access | Publisher DOI
• Water, not salt, causes most of the Seebeck effect of nonisothermal aqueous electrolytes
  Nickel, Ole; Ahrens-Iwers, Ludwig; Meißner, Robert; Janssen, Mathijs
  Physical Review Letters 132 (18): 186201 (2024)
  Open Access | Publisher DOI
• Dynamic structure investigation and spectra prediction of biomolecules using machine learning techniques
  Kotobi, Amir
  Technische Universität Hamburg (2024)
  Open Access

2023

• Searching the chemical space for effective magnesium dissolution modulators: a deep learning approach using sparse features
  Schiessler, Elisabeth J.; Würger, Tim; Vaghefinazari, Bahram; Lamaka, Sviatlana V.; Meißner, Robert; Cyron, Christian J.; Zheludkevich, Mikhail L.; Feiler, Christian; Aydin, Roland
  npj Materials Degradation 7 (1): 74 (2023-12-01)
  Open Access | Publisher DOI
• Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
  Kotobi, Amir; Schwob, Lucas; Vonbun-Feldbauer, Gregor; Rossi, Mariana; Gasparotto, Piero; Feiler, Christian; Berden, Giel; Oomens, Jos; Oostenrijk, Bart; Scuderi, Debora; Bari, Sadia; Meißner, Robert
  Communications Chemistry 6 (1): 46 (2023-12)
  Open Access | Publisher DOI
• Integrating explainability into graph neural network models for the prediction of X-ray absorption spectra
  Kotobi, Amir; Singh, Kanishka; Höche, Daniel; Bari, Sadia; Meißner, Robert; Bande, Annika
  Journal of the American Chemical Society 145 (41): 22584-22598 (2023-10-09)
  Publisher DOI
• Vibro-acoustic modulation based measurements in CFRP laminates for damage detection in Open-Hole structures
  Willmann, Erik; Boll, Benjamin; Mikaelyan, Gor; Wittich, Hans; Meißner, Robert; Fiedler, Bodo
  Composites Communications 42: 101659 (2023-10)
  Publisher DOI
• Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
  Leroux, Juliette; Kotobi, Amir; Hirsch, Konstantin; Lau, Tobias; Ortiz Mahecha, Carlos; Maksimov, Dmitrii; Meißner, Robert; Oostenrijk, Bart; Rossi, Mariana; Schubert, Kaja; Timm, Martin; Trinter, Florian; Unger, Isaak; Zamudio-Bayer, Vicente; Schwob, Lucas; Bari, Sadia
  Physical Chemistry Chemical Physics 25 (37): 25603-25618 (2023-09-18)
  Open Access | Publisher DOI
• Synthetic generation of vibroacoustic modulation signals for structural health monitoring
  Boll, Benjamin; Dorendorf, Lennart; Oppermann, Peter; Willmann, Erik; Fiedler, Bodo; Renner, Bernd-Christian; Rutner, Marcus; Meißner, Robert
  Mechanical systems and signal processing 200: 110498 (2023)
  Open Access | Publisher DOI
• Orientation order of a nonpolar molecular fluid compressed into a nanosmall space
  Wang, Dan; Lippmann, Milena; Gäding, Johannes; Ehnes, Anita; Novikov, Dmitri; Meißner, Robert; Seeck, Oliver H.
  Nanoscale 15 (17): 8019-8028 (2023-04-12)
  Publisher DOI
• Health monitoring of CFRP laminates under cyclic loading via vibro-acoustic modulation based measurements
  Willmann, Erik; Boll, Benjamin; Scheel, Moritz; Meißner, Robert; Fiedler, Bodo
  Composite Structures 308: 116696 (2023-03-15)
  Publisher DOI
• A computational approach to magnesium corrosion engineering
  Würger, Tim
  Dr. Hut 978-3-8439-5201-9: (2023)
  Open Access
• Imbibition of water in nanoporous silica (MCM-41)
  Dammann, Lars; Seeck, Oliver H.; Meißner, Robert; Huber, Patrick
  In: Médici, E.F., Otero, A.D. (eds) Album of Porous Media. Springer, Cham, 2023.
  Publisher DOI
• Krümmungs-Kapazitäts-Beziehungen gewellter Elektroden in elektrochemischen Doppelschichtkondensatoren
  Seebeck, Jannes
  Technische Universität Hamburg (2023)
  Open Access
• Oxidation-state dynamics and emerging patterns in magnetite
  Gürsoy, Emre; Vonbun-Feldbauer, Gregor; Meißner, Robert
  Journal of Physical Chemistry Letters 14 (30): 6800-6807 (2023)
  Open Access | Publisher DOI
• Vibro-acoustic modulation measurements for a lifetime evaluation of composite materials
  Willmann, Erik; Boll, Benjamin; Scheel, Moritz; Dräger, Torben; Meißner, Robert; Fiedler, Bodo
  In: Brian Falzon, Conor McCarthy (Eds.): ICCM23: proceedings of the 2023 International Conference on Composite Materials (2023)
  

2022

• Adsorption of oleic acid on magnetite facets
  Creutzburg, Marcus; Konuk, Mine; Tober, Steffen; Chung, Simon; Arndt, Björn; Noei, Heshmat; Meißner, Robert; Stierle, Andreas
  Communications Chemistry 5 (1): 134 (2022-12-01)
  Open Access | Publisher DOI
• Workshop GRK 2462 "Processes in Natural and Technical Particle-Fluid-Systems" (PintPFS) : 26th & 27th of September 2022, Hamburg, Germany : conference proceedings
  Milatz, Marius; Shokri, Nima; Hartmut, Gyde; Leemann, Andreas; Rotter, Sonja; Wriggers, Peter; Gäding, Johannes; Joly, Laurent; Tsz Tung, Chan; Antonyuk, Sergiy; Hüsener, Nicole; Pereira, Jean-Michel; Sanchez Calzado, Juan; Gor, Gennady; Orth, Maike; Luding, Stefan; Jung-Robeller, Isabella; García-González, Carlos A.; Shokri-Kuehni, Salomé M. S.; Schmidt-Döhl, Frank; Woitzik, Christian; Dosta, Maksym; Tasdemir, Süreyya; Gay Neto, Alfredo; Düster, Alexander; Hudobivnik, Blaž; Fernandes Moherdaui, Tiago; Tocci, Gabriele; Meißner, Robert; Heinrich, Stefan; Grabe, Jürgen; Gallardo Domínguez, Laura; Tetzner, Yannick; Sadeghian, Pouyan; Ivanova, Ella; Khalizov, Alexei; Alibabaei, Delaram; Pietsch-Braune, Swantje; Gurikov, Pavel; Smirnova, Irina; Huber, Patrick
  Technische Universität Hamburg (2022)
  Open Access
• Data-driven selection of electrolyte additives for aqueous magnesium batteries
  Würger, Tim; Wang, Linqian; Snihirova, Darya; Deng, Min; Lamaka, Sviatlana V.; Winkler, David A.; Höche, Daniel; Zheludkevich, Mikhail L.; Meißner, Robert; Feiler, Christian
  Journal of Materials Chemistry A 10 (40): 21672-21682 (2022-09-23)
  Publisher DOI
• ELECTRODE: an electrochemistry package for atomistic simulations
  Ahrens-Iwers, Ludwig; Janssen, Mathijs; Tee, Shern Ren; Meißner, Robert
  Journal of Chemical Physics 157 (8): 084801 (2022)
  Open Access | Publisher DOI
• Weak bond detection in single-lap shear bonds by evaluating vibroacoustic modulations with artificial neural networks
  Boll, Benjamin; Willmann, Erik; Fiedler, Bodo; Meißner, Robert
  20th European Conference on Composite Materials (ECCM 2022) 3: 509-516 (2022)
  Open Access
• Atomistic insight into the hydration states of layered double hydroxides
  Li, Xuejiao; Würger, Tim; Feiler, Christian; Meißner, Robert; Serdechnova, Maria; Blawert, Carsten; Zheludkevich, Mikhail L.
  ACS Omega 7 (14): 12412-12423 (2022-04-12)
  Open Access | Publisher DOI
• Active Corrosion Protection Surfaces Based on Layered Double Hydroxides Nanocontainers: A Computational Study
  Li, Xuejiao; Feiler, Christian; Würger, Tim; Meißner, Robert; Höche, Daniel; Zheludkevich, Mikhail L.
  Magnesium Technology Symposium held at the TMS Annual Meeting and Exhibition (2022)
  Publisher DOI
• Elucidating curvature-capacitance relationships in carbon-based supercapacitors
  Seebeck, Jannes; Merlet, Céline; Meißner, Robert H.
  Physical Review Letters 128 (8): 086001 (2022)
  Open Access | Publisher DOI
• Impact of confinement and polarizability on dynamics of ionic liquids
  Gäding, Johannes; Tocci, Gabriele; Busch, Mark; Huber, Patrick; Meißner, Robert
  Journal of Chemical Physics 156 (6): 064703 (2022-02-14)
  Open Access | Publisher DOI
• How water wets and self-hydrophilizes nanopatterns of physisorbed hydrocarbons
  Diaz, Diego I.; Nickel, Ole; Moraga, Nicolas H.; Catalan, Rodrigo E.; Retamal, Maria Jose; Zelada, Hugo; Cisternas, Marcelo A.; Meißner, Robert; Huber, Patrick; Corrales, Tomas P.; Volkmann, Ulrich G.
  Journal of Colloid and Interface Science 606 (1): 57-66 (2022-01-15)
  Publisher DOI

2021

• Predicting the inhibition efficiencies of magnesium dissolution modulators using sparse machine learning models
  Schiessler, Elisabeth J.; Würger, Tim; Lamaka, Sviatlana V.; Meißner, Robert; Cyron, Christian J.; Zheludkevich, Mikhail L.; Feiler, Christian; Aydin, Roland C.
  npj Computational Materials 7 (1): 193 (2021-12)
  Open Access | Publisher DOI
• Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description
  Joly, Laurent; Meißner, Robert; Iannuzzi, Marcella; Tocci, Gabriele
  ACS Nano 15 (9): 15249-15258 (2021-09-28)
  Publisher DOI
• Mechanical degradation estimation of thermosets by peak shift assessment: General approach using infrared spectroscopy
  Doblies, Audrius; Feiler, Christian; Würger, Tim; Schill, Eduard; Meißner, Robert; Fiedler, Bodo
  Polymer 221: 123585 (2021-04-14)
  Publisher DOI

2020

• Molecular simulation of thermosetting polymer hardening: reactive events enabled by controlled topology transfer
  Meißner, Robert; Konrad, Julian; Boll, Benjamin; Fiedler, Bodo; Dirk Zahn
  Macromolecules 22 (53): 9698-9705 (2020-11-06)
  Publisher DOI
• A first-principles analysis of the charge transfer in magnesium corrosion
  Würger, Tim; Feiler, Christian; Vonbun-Feldbauer, Gregor; Zheludkevich, Mikhail L.; Meißner, Robert
  Scientific Reports 10 (1): 15006 (2020-12-01)
  Open Access | Publisher DOI
• ATR-FTIR in Kretschmann configuration integrated with electrochemical cell as in situ interfacial sensitive tool to study corrosion inhibitors for magnesium substrates
  Fockaert, Laura Lynn; Würger, Tim; Unbehau, Reneé; Boelen, B.; Meißner, Robert H.; Lamaka, Sviatlana V.; Zheludkevich, Mikhail L.; Terryn, Herman; Mol, J.M.C.
  Electrochimica Acta (345): 136166 (2020)
  Open Access | Publisher DOI
• Electrical double layer capacitance of curved graphite electrodes
  Seebeck, Jannes; Schiffels, Peter; Schweizer, Sabine; Hill, Jörg-Rüdiger; Meißner, Robert
  Journal of Physical Chemistry C 10 (124): 5515-5521 (2020-03-03)
  Open Access | Publisher DOI
• In silico screening of modulators of magnesium dissolution
  Feiler, Christian; Mei, Di; Vaghefinazari, Bahram; Würger, Tim; Meißner, Robert; Luthringer-Feyerabend, Bérengère J. C.; Winkler, David A.; Zheludkevich, Mikhail L.; Lamaka, Sviatlana V.
  Corrosion Science (163): 108245 (2020-02-01)
  Open Access | Publisher DOI

2019

• Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra
  Michaelis, Monika; Hildebrand, Nils; Meißner, Robert; Wurzler, Nina; Li, Zhuo; Hirst, Jonathan D.; Micsonai, András; Kardos, József; Delle Piane, Massimo; Colombi Ciacchi, Lucio
  Journal of Physical Chemistry B 31 (123): 6694-6704 (2019-08-08)
  Publisher DOI
• i-PI 2.0 : a universal force engine for advanced molecular simulations
  Kapil, Venkat; Rossi, Mariana; Marsalek, Ondrej; Petraglia, Riccardo; Litman, Yair; Spura, Thomas; Cheng, Bingqing; Cuzzocrea, Alice; Meißner, Robert; Wilkins, David M.; Helfrecht, Benjamin A.; Juda, Przemyslaw; Bienvenue, Sébastien P.; Fang, Wei; Kessler, Jan; Poltavsky, Igor; Vandenbrande, Steven; Wieme, Jelle; Corminboeuf, Clémence; Kühne, Thomas D.; Manolopoulos, David E.; Markland, Thomas E.; Richardson, Jeremy O.; Tkatchenko, Alexandre; Tribello, Gareth A.; Van Speybroeck, Veronique; Ceriotti, Michele
  Computer Physics Communications (236): 214-223 (2019-04)
  Publisher DOI
• Data science based mg corrosion engineering
  Würger, Tim; Feiler, Christian; Musil, Félix; Feldbauer, Gregor; Höche, Daniel; Lamaka, Sviatlana V.; Zheludkevich, Mikhail L.; Meißner, Robert
  Frontiers in Materials (6): 1-9 (2019-03-08)
  Open Access | Publisher DOI
• Combined Computational and Experimental Study on the Influence of Surface Chemistry of Carbon-Based Electrodes on Electrode-Electrolyte Interactions in Supercapacitors
  Schweizer, Sabine; Landwehr, Johannes; Etzold, Bastian J.M.; Meißner, Robert Horst; Amkreutz, Marc; Schiffels, Peter; Hill, Jörg-Rüdiger
  Journal of Physical Chemistry C 5 (123): 2716-2727 (2019-02-07)
  Publisher DOI