Professur für Computational Chemistry

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 Adsorption of sulfur mustard on clean and water-saturated ZnO(101¯0): Structural diversity from first-principles calculations (2021) Klöffel T, Kozlowska M, Popiel S, Meyer B, Rodziewicz P Journal article Tunable Photoswitching in Norbornadiene (NBD)/Quadricyclane (QC) – Fullerene Hybrids (2021) Lorenz P, Wullschläger F, Rüter A, Meyer B, Hirsch A Journal article Achieving an Order of Magnitude Speedup in Hybrid-Functional- And Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution (2021) Mandal S, Thakkur V, Nair NN Journal article Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem (2020) Erhard J, Fauser S, Moerman E, Kalaß S, Trushin E, Görling A Journal article Formation of highly ordered molecular porous 2D networks from cyano-functionalized porphyrins on Cu(111) (2020) Steinrück HP, Adhikari R, Siglreithmaier G, Gurrath M, Meusel M, Kuliga J, Lepper M, et al. Journal article