Interdisziplinäres Zentrum für Molekulare Materialien (ICMM)

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 Polyelectrolyte-Microgel-Templated Nickel-Nickel Oxide Nanoparticles for Oxidation Catalysis with o-Phenylenediamine as a Model Substrate (2022) Bernhardt S, Wagner M, Gröhn F 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 Acylation of Hexaphenylbenzene for the Synthesis of [5]Cumulenes (2022) Johnson MA, Martin M, Cocq K, Jux N, Ferguson MJ, Tykwinski RR 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 Four-Step Domino Reaction Enables Fully Controlled Non-Statistical Synthesis of Hexaarylbenzene with Six Different Aryl Groups** (2021) Grau B, Dill M, Hampel F, Kahnt A, Jux N, Tsogoeva S Journal article Tunable Photocatalytic Activity of PEO-Stabilized ZnO-Polyoxometalate Nanostructures in Aqueous Solution (2021) Bernhardt S, Düring J, Haschke S, Barr M, Stiegler L, Schühle P, Bachmann J, et al. 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 Addressing Environmental Challenges of Porphyrin Mixtures Obtained from Statistical Syntheses (2021) Hölzel H, Muth M, Lungerich D, Jux N Journal article