New paper in JACS
Controlling the Flow of Charges across Phthalocyanine@Transition-Metal Dichalcogenide Interfaces The Guldi Group published a new paper in the Journal of…
Prof. Dr. Bernd Meyer
Department of Chemistry and Pharmacy
Professor of Computational Chemistry (Prof. Dr. Meyer)
Nägelsbachstraße 25
91052 Erlangen
- Phone number: +49 9131 85-20403
- Fax number: +49 9131 85-20404
- Email: bernd.meyer@fau.de
- Website: http://www.chemie.uni-erlangen.de/bmeyer
Publications
- Gubanov, K., Reva, Y., Ritterhoff, C., Candolfi, F., Langford, D., Herm, M.,... Fink, R. (2026). Molecular Dioxygen-Mediated Passivation of Electron Traps in n-Type Organic Charge-Transfer Complexes. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.9080202
- Gubanov, K., Reva, Y., Ritterhoff, C., Candolfi, F., Langford, D., Herm, M.,... Fink, R. (2026). Passivierung von Defektzuständen in organischen n‐Typ‐Ladungstransferkomplexen durch molekularen Sauerstoff. Angewandte Chemie. https://doi.org/10.1002/ange.9080202
- Günthert, M., Lüer, L., Stroyuk, O., Raievska, O., Kupfer, C., Osvet, A.,... Brabec, C. (2026). Towards an understanding of photoluminescence in lead-free Cs2AgxNa1−xBiyIn1−yCl6double perovskites by machine learning prediction from density functional theory ground state properties. Digital Discovery. https://doi.org/10.1039/d5dd00152h
- Mack, E., Harrer, E., Winkler, F., Kudryavtseva, Y., Lourenço, L.M., Ng, S.,... Guldi, D.M. (2026). Controlling the Flow of Charges across Phthalocyanine@Transition-Metal Dichalcogenide Interfaces. Journal of the American Chemical Society, 148(22), 22572-22586. https://doi.org/10.1021/jacs.6c00882
- Rodziewicz, P., Polanska, M., & Meyer, B. (2026). Hydrazine Adsorption on Hexagonal Ice (0001): First-Principles Investigations on Stability, Dynamics, and Chirality Changes. ChemPhysChem, 27(13). https://doi.org/10.1002/cphc.202500825
- Schulze, E., Mack, E., Ritterhoff, C., Borucu, U., Meyer, B., Guldi, D.M., & Hirsch, A. (2026). Multidirectional Charge Separation in Self-Assembled Aggregates of Perylenebisimide-Porphyrin Bola-Supra-Amphiphiles. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202523324
- Ziegler, A., Wagner, C.I., Chen, H., Blatnik, M.A., Wolfram, A., Brandmeier, A.,... Wagner, M. (2026). Revealing the Intricate Structure of Surface Phases of Methanol on In2O3(111). Journal of Physical Chemistry C, 130(6), 2341-2351. https://doi.org/10.1021/acs.jpcc.5c07043
- Dierner, M., Landes, M., Will, J., Ziegler, A., Hübner, S., Przybilla, T.,... Spiecker, E. (2025). Influence of substrate polarity on thermal stability, grain growth and atomic interface structure of Au thin films on ZnO surfaces. Acta Materialia, 284. https://doi.org/10.1016/j.actamat.2024.120531
- Gan, R., Ziegler, A., Meyer, B., Nishida, Y., Haneda, M., & Hayakawa, T. (2025). Effective surface modifications on BaTiO3: linking structural motifs to methane coupling performance. Applied Surface Science, 713. https://doi.org/10.1016/j.apsusc.2025.164164
- Hammer, M., Schlott, H., Lüer, L., Brabec, C., Sytnyk, M., Will, J.,... Heiß, W. (2025). Bridging theory and experiment in defect-tolerant semiconductors for photovoltaics. Nature Reviews Materials. https://doi.org/10.1038/s41578-024-00769-9
- Kraft, V., Spreafico, S., Cicconi, M.R., Kuhfuß, M., Mibu, K., Kimura, K.,... Webber, K.G. (2025). Influence of tin concentration on the electronic structure and ferroelectric behavior of barium titanate: Experimental and first-principles insights. Journal of Applied Physics, 138(9). https://doi.org/10.1063/5.0277365
- Mauritz, V., Ziegler, A., Klerner, L., Englhard, J., Dehm, K., Uhlein, T.,... Crisp, R. (2025). Precursor Selection Strategies for Two-Dimensional Anisotropic Growth and Morphological Control of BaTiS3Nanocrystals. Chemistry of Materials, 37(17), 6552-6561. https://doi.org/10.1021/acs.chemmater.5c00956
- Mörsel, S., Ritterhoff, C., Kellner, R., Meyer, B., & Hirsch, A. (2025). N-Heterocycle-Substituted Hexa-peri-Hexabenzocoronenes with Windmill Architectures. Chemistry - A European Journal, 31. https://doi.org/10.1002/chem.202403124
- Oleszak, C., Herm, M., Ritterhoff, C., Guldi, R., Martin, M., Meyer, B.,... Jux, N. (2025). A helical porphyrin-nanographene with an extended aromatic network. Journal of Porphyrins and Phthalocyanines, 29(3-4), 502-511. https://doi.org/10.1142/S1088424625500440
- Oleszak, C., Ritterhoff, C., Meyer, B., & Jux, N. (2025). Asymmetrically Fused Nanographene-Porphyrin Architectures. European Journal of Organic Chemistry, 28(2). https://doi.org/10.1002/ejoc.202401217
- Oleszak, C., Ritterhoff, C., Meyer, B., & Jux, N. (2025). Panchromatic PAH-Porphyrin Hybrids with a Step-Wise Increasing π-System. ChemistryOpen, 14(3). https://doi.org/10.1002/open.202400481
- Oleszak, C., Ritterhoff, C., Schulze, E., Hirsch, A., Meyer, B., & Jux, N. (2025). A synthetic methodology toward π-extended porphyrin-rylenediimide conjugates. RSC Advances, 15(2), 1212-1219. https://doi.org/10.1039/d4ra08045a
- Ruppenthal, L., Ruan, Z., Schramm, J., Liu, P., Münster, F., Naumann, T.,... Gottfried, J.M. (2025). The surface chemical bond of a nonbenzenoid aromatic hydrocarbon: Acepleiadylene versus pyrene. Surface Science, 753. https://doi.org/10.1016/j.susc.2024.122625
- Seynstahl, A., Arold, T., Dhamo, K., Meyer, B., Merle, B., & Tremmel, S. (2025). Tribological Performance of Nitrogen-Modified Physical Vapor Deposition-Molybdenum Disulfide (PVD-MoS2) Coatings in Rolling–Sliding Contact: Correlation Between Wear, Microstructure, and Chemical Composition. Tribology Transactions, 68(5), 1146-1161. https://doi.org/10.1080/10402004.2025.2548404
- Kraus, J., Meingast, L., Hald, J., Beil, S.B., Biskupek, J., Ritterhoff, C.,... von Delius, M. (2024). Simultaneous Inside and Outside Functionalization of Single-Walled Carbon Nanotubes. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202402417
- Oleszak, C., Ritterhoff, C., Martin, M., Meyer, B., & Jux, N. (2024). Manifold-Fused Porphyrin-Nanographene Conjugates. Chemistry - A European Journal. https://doi.org/10.1002/chem.202403250
- Oleszak, C., Ritterhoff, C., Meyer, B., & Jux, N. (2024). β-meso-Fused pyrene–porphyrin scaffolds with panchromatic absorption features. Organic & Biomolecular Chemistry, 23(4), 793-798. https://doi.org/10.1039/d4ob01447b
- Oleszak, C., Schol, P., Ritterhoff, C., Krug, M., Martin, M., Bo, Y.,... Jux, N. (2024). Fused Hexabenzocoronene-Porphyrin Conjugates with Tailorable Excited-State Lifetimes. Angewandte Chemie International Edition, 63(48). https://doi.org/10.1002/anie.202409363
- Schulze, E., Ritterhoff, C., Franz, E., Tavlui, O., Brummel, O., Meyer, B., & Hirsch, A. (2024). Synthesis and Characterization of Bola-Amphiphilic Porphyrin-Perylenebisimide Architectures. Chemistry - A European Journal. https://doi.org/10.1002/chem.202303515
- Wolfram, A., Muth, M., Köbl, J., Mölkner, A., Mehl, S., Tsud, N.,... Lytken, O. (2024). Phenylphosphonic Acid on Rutile TiO2(110): Using Theoretically Predicted O 1s Spectra to Identify the Adsorption Binding Modes. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.4c03690
- Gadelmawla, A., Spreafico, S., Heinemann, F.W., Urushihara, D., Liu, D., Li, Q.,... Webber, K.G. (2023). Investigation of ferroelectric Ba1−xCaxZryTi1−yO3 single crystal by in situ temperature-dependent x-ray diffraction and first-principles calculations. Journal of Applied Physics, 134(14). https://doi.org/10.1063/5.0167348
- Gurrath, M., Schlott, H., & Meyer, B. (2023). Is the polarity of the Co3O4(111) surface compensated by electron transfer from bulk donor defects? Surface Science, 729. https://doi.org/10.1016/j.susc.2022.122232
- Kar, R., Mandal, S., Thakkur, V., Meyer, B., & Nair, N.N. (2023). Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.3c00964
- Klöffel, T., Gordon, D., Popiel, S., Nawala, J., Meyer, B., & Rodziewicz, P. (2023). Understanding the mechanism of the sulfur mustard hydrolysis reaction on the atomistic level from experiment and first-principles simulations. Process Safety and Environmental Protection, 172, 105-112. https://doi.org/10.1016/j.psep.2023.02.001
- Ammon, M.M., Devarajulu, M., LIU, Y., Gurrath, M., Lungerich, D., Jux, N.,... Maier, S. (2022). Adsorption and self-assembly of a mono-cyano Zn-tetraphenylporphyrin derivative on KBr(001) and MgO(001). Surface Science, 723. https://doi.org/10.1016/j.susc.2022.122097
- Chen, H., Blatnik, M.A., Ritterhoff, C., Sokolovic, I., Mirabella, F., Franceschi, G.,... Wagner, M. (2022). Water Structures Reveal Local Hydrophobicity on the In2O3(111) Surface. ACS nano. https://doi.org/10.1021/acsnano.2c09115
- Dolle, C., Schweizer, P., Dasler, D., Gsänger, S., Maidl, R., Abellán, G.,... Spiecker, E. (2022). Atomically resolved TEM imaging of covalently functionalised graphene. npj 2D Materials and Applications, 6(1). https://doi.org/10.1038/s41699-022-00304-w
- Krauß, S., Seynstahl, A., Tremmel, S., Meyer, B., Bitzek, E., Göken, M.,... Merle, B. (2022). Structural reorientation and compaction of porous MoS2 coatings during wear testing. Wear, 500-501. https://doi.org/10.1016/j.wear.2022.204339
- Mandal, S., Kar, R., Klöffel, T., Meyer, B., & Nair, N.N. (2022). Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.26816
- Mandal, S., Kar, R., Meyer, B., & Nair, N.N. (2022). Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox Reaction**. ChemPhysChem. https://doi.org/10.1002/cphc.202200617
- Meng, W., Zhang, K., Osvet, A., Zhang, J., Gruber, W., Forberich, K.,... Brabec, C. (2022). Revealing the strain-associated physical mechanisms impacting the performance and stability of perovskite solar cells. Joule, 6(2), 458-475. https://doi.org/10.1016/j.joule.2022.01.011
- Trishin, S., Müller, T., Rolf, D., Lotze, C., Rietsch, P., Eigler, S.,... Franke, K.J. (2022). Resolution of Intramolecular Dipoles and a Push-Back Effect of Individual Molecules on a Metal Surface. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.2c00334
- Wolfram, A., Tariq, Q., Fernández, C.C., Muth, M., Gurrath, M., Wechsler, D.,... Lytken, O. (2022). Adsorption energies of porphyrins on MgO(100): An experimental benchmark for dispersion-corrected density-functional theory. Surface Science, 717. https://doi.org/10.1016/j.susc.2021.121979
- Klöffel, T., Kozlowska, M., Popiel, S., Meyer, B., & Rodziewicz, P. (2021). Adsorption of sulfur mustard on clean and water-saturated ZnO(101¯0): Structural diversity from first-principles calculations. Journal of Hazardous Materials, 402. https://doi.org/10.1016/j.jhazmat.2020.123503
- Klöffel, T., Mathias, G., & Meyer, B. (2021). Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers. Computer Physics Communications, 260. https://doi.org/10.1016/j.cpc.2020.107745
- Lorenz, P., Wullschläger, F., Rüter, A., Meyer, B., & Hirsch, A. (2021). Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) – Fullerene Hybrids. Chemistry - A European Journal. https://doi.org/10.1002/chem.202102109
- Seynstahl, A., Krauß, S., Bitzek, E., Meyer, B., Merle, B., & Tremmel, S. (2021). Microstructure, mechanical properties and tribological behavior of magnetron-sputtered mos2 solid lubricant coatings deposited under industrial conditions. Coatings, 11(4). https://doi.org/10.3390/coatings11040455
- Theil, S., Fleischmann, M., Gupta, R., Rost, F., Wullschläger, F., Sharma, S.,... Shallcross, S. (2021). General relation between stacking order and Chern index: A topological map of minimally twisted bilayer graphene. Physical Review B, 104(12). https://doi.org/10.1103/PhysRevB.104.125412
- Wagner, M., Meyer, B., Setvin, M., Schmid, M., & Diebold, U. (2021). Direct assessment of the acidity of individual surface hydroxyls. Nature, 592(7856), 722-725. https://doi.org/10.1038/s41586-021-03432-3
- Balakrishna, B., Menon, A., Cao, K., Gsänger, S., Beil, S.B., Villalva, J.,... von Delius, M. (2020). Dynamic Covalent Formation of Concave Disulfide Macrocycles Mechanically Interlocked with Single-Walled Carbon Nanotubes. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202005081
- Fleischmann, M., Gupta, R., Wullschläger, F., Theil, S., Weckbecker, D., Meded, V.,... Shallcross, S. (2020). Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene. Nano Letters. https://doi.org/10.1021/acs.nanolett.9b04027
- Kachel, S.R., Klein, B.P., Morbec, J.M., Schöniger, M., Hutter, M., Schmid, M.,... Michael Gottfried, J. (2020). Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces. Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.0c00915
- Steinrück, H.-P., Adhikari, R., Siglreithmaier, G., Gurrath, M., Meusel, M., Kuliga, J.,... Marbach, H. (2020). Formation of highly ordered molecular porous 2D networks from cyano-functionalized porphyrins on Cu(111). Chemistry - A European Journal. https://doi.org/10.1002/chem.202001980
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