Professur für Computational Chemistry

Understanding the mechanism of the sulfur mustard hydrolysis reaction on the atomistic level from experiment and first-principles simulations (2023) Klöffel T, Gordon D, Popiel S, Nawala J, Meyer B, Rodziewicz P Journal article Is the polarity of the Co3O4(111) surface compensated by electron transfer from bulk donor defects? (2023) Gurrath M, Schlott H, Meyer B Journal article Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat (2023) Kar R, Mandal S, Thakkur V, Meyer B, Nair NN Journal article Structural reorientation and compaction of porous MoS2 coatings during wear testing (2022) Krauß S, Seynstahl A, Tremmel S, Meyer B, Bitzek E, Göken M, Yokosawa T, et al. Journal article Atomically resolved TEM imaging of covalently functionalised graphene (2022) Dolle C, Schweizer P, Dasler D, Gsänger S, Maidl R, Abellán G, Hauke F, et al. Journal article Adsorption and self-assembly of a mono-cyano Zn-tetraphenylporphyrin derivative on KBr(001) and MgO(001) (2022) Ammon MM, Devarajulu M, LIU Y, Gurrath M, Lungerich D, Jux N, Meyer B, Maier S Journal article In situ temperature-dependent X-ray diffraction study of ferroelectric single crystal BCZT (2022) Gadelmawla A, Spreafico S, Heinemann FW, Liu D, Li Q, Yan Q, Hayashi K, et al. Journal article 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