Professur für Computational Chemistry

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 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