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
2024
- 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
2023
- 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://dx.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://dx.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://dx.doi.org/10.1016/j.psep.2023.02.001
2022
- 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://dx.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
- Gadelmawla, A., Spreafico, S., Heinemann, F.W., Liu, D., Li, Q., Yan, Q.,... Webber, K.G. (2022). <i>In situ</i> temperature-dependent X-ray diffraction study of ferroelectric single crystal BCZT. Acta Crystallographica Section A : Foundations and Advances, 78, e461-e461. https://doi.org/10.1107/S205327332209283X
- 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://dx.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
2021
- 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
2020
- 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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