Professur für Computational Chemistry

Adsorption energies of porphyrins on MgO(100): An experimental benchmark for dispersion-corrected density-functional theory (2022) Wolfram A, Tariq Q, Fernández CC, Muth M, Gurrath M, Wechsler D, Franke M, et al. Journal article Revealing the strain-associated physical mechanisms impacting the performance and stability of perovskite solar cells (2022) Meng W, Zhang K, Osvet A, Zhang J, Gruber W, Forberich K, Meyer B, et al. Journal article Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals (2022) Mandal S, Kar R, Klöffel T, Meyer B, Nair NN Journal article Water Structures Reveal Local Hydrophobicity on the In2O3(111) Surface (2022) Chen H, Blatnik MA, Ritterhoff C, Sokolovic I, Mirabella F, Franceschi G, Riva M, et al. Journal article Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox Reaction** (2022) Mandal S, Kar R, Meyer B, Nair NN Journal article Resolution of Intramolecular Dipoles and a Push-Back Effect of Individual Molecules on a Metal Surface (2022) Trishin S, Müller T, Rolf D, Lotze C, Rietsch P, Eigler S, Meyer B, Franke KJ Journal article General relation between stacking order and Chern index: A topological map of minimally twisted bilayer graphene (2021) Theil S, Fleischmann M, Gupta R, Rost F, Wullschläger F, Sharma S, Meyer B, Shallcross S Journal article Direct assessment of the acidity of individual surface hydroxyls (2021) Wagner M, Meyer B, Setvin M, Schmid M, Diebold U Journal article Microstructure, mechanical properties and tribological behavior of magnetron-sputtered mos2 solid lubricant coatings deposited under industrial conditions (2021) Seynstahl A, Krauß S, Bitzek E, Meyer B, Merle B, Tremmel S Journal article 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 (2021) Klöffel T, Mathias G, Meyer B Journal article