Professur für Computational Chemistry

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 Dynamic Covalent Formation of Concave Disulfide Macrocycles Mechanically Interlocked with Single-Walled Carbon Nanotubes (2020) Balakrishna B, Menon A, Cao K, Gsänger S, Beil SB, Villalva J, Shyshov O, et al. Journal article Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces (2020) Kachel SR, Klein BP, Morbec JM, Schöniger M, Hutter M, Schmid M, Kratzer P, et al. Journal article Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene (2020) Fleischmann M, Gupta R, Wullschläger F, Theil S, Weckbecker D, Meded V, Sharma S, et al. Journal article